 vasp.6.6.1 17Jul2026 (build Oct 12 2026 21:50:18) complex                       
 executed on              LinuxNV date 2026.10.27  19:33:31
 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 = nacl-charge-hdf5
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = -1
   NSW = 0
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .TRUE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   LAECHG = .FALSE.
   LELF = .FALSE.
   NPAR = 1
   NGXF = 64
   NGYF = 64
   NGZF = 64
   LH5 = .TRUE.

 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE Na 08Apr2002                  
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   SHA256 =  9f1b6e6ed4247ac726a768b330d26d7667cc3c95a39ff49c1d064c2d9dcce931 Cl/POTCAR             
   COPYR  = (c) Copyright 06Sep2000 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 =Cl: s2p5                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   409.7259 eV,   30.1140 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cl 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)                               
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  356.192                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.945    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.020    radius for radial grids                                                     
   RDEPT  =    1.678    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2751.1850   2.0000                                                             
     2  0  0.50      -252.6861   2.0000                                                             
     2  1  1.50      -191.6157   6.0000                                                             
     3  0  0.50       -20.6916   2.0000                                                             
     3  1  0.50        -8.5949   5.0000                                                             
     3  2  1.50        -8.1635   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -20.6915656     23  1.900                                                                 
     0    -22.0521482     23  1.900                                                                 
     1     -8.5948577     23  1.900                                                                 
     1     -5.3847331     23  1.900                                                                 
     2     -8.1634956     23  1.900                                                                 
  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=            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 Na 08Apr2002                  
   SHA256 =  28de979e29d3a0ce6b912090ec41d2d3fb15239b988ee49a7215736a384d2747 Na/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 =Na: s1p0                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =     5.1581 eV,    0.3791 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Na 08Apr2002                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.800    partial core radius                                                         
   POMASS =   22.990; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    2.200    outmost cutoff radius                                                       
   RWIGS  =    3.320; RWIGS  =    1.757    wigner-seitz radius (au A)                               
   ENMAX  =  101.968; ENMIN  =   76.476 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  250.695                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.245    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.259    radius for radial grids                                                     
   RDEPT  =    2.115    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1033.6933   2.0000                                                             
     2  0  0.50       -56.7526   2.0000                                                             
     2  1  1.50       -28.6721   6.0000                                                             
     3  0  0.50        -2.7440   1.0000                                                             
     3  1  0.50        -1.3606   0.0000                                                             
     3  2  1.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -2.7439560     23  2.200                                                                 
     0     27.2116520     23  2.200                                                                 
     1     -1.3605826     23  2.200                                                                 
     2     -1.3605826     23  2.200                                                                 
  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=            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 Cl 06Sep2000                  :
 energy of atom  1       EATOM= -409.7259
 kinetic energy error for atom=    0.0017 (will be added to EATOM!!)
  PAW_PBE Na 08Apr2002                  :
 energy of atom  2       EATOM=   -5.1581
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
 
 
 POSCAR: Cl Na
  positions in direct lattice
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.500-   2 2.85   2 2.85   2 2.85   2 2.85   2 2.85   2 2.85
   2  0.000  0.000  0.000-   1 2.85   1 2.85   1 2.85   1 2.85   1 2.85   1 2.85
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.8500000000,   2.8500000000)
 A2 = (   2.8500000000,   0.0000000000,   2.8500000000)
 A3 = (   2.8500000000,   2.8500000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      46.2983

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.850000000  2.850000000    -0.175438596  0.175438596  0.175438596
     2.850000000  0.000000000  2.850000000     0.175438596 -0.175438596  0.175438596
     2.850000000  2.850000000  0.000000000     0.175438596  0.175438596 -0.175438596

  length of vectors
     4.030508653  4.030508653  4.030508653     0.303868563  0.303868563  0.303868563

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.500000000
     0.000000000  0.000000000  0.000000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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

 
 
 KPOINTS: Gamma mesh                              

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    7    7    7

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.025062657  0.025062657  0.025062657     0.142857143  0.000000000  0.000000000
     0.025062657 -0.025062657  0.025062657     0.000000000  0.142857143 -0.000000000
     0.025062657  0.025062657 -0.025062657    -0.000000000 -0.000000000  0.142857143

  Length of vectors
     0.043409795  0.043409795  0.043409795

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     20 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      8.000000
  0.285714  0.000000  0.000000      8.000000
  0.428571  0.000000  0.000000      8.000000
  0.142857  0.142857  0.000000      6.000000
  0.285714  0.142857  0.000000     24.000000
  0.428571  0.142857  0.000000     24.000000
 -0.428571  0.142857  0.000000     24.000000
 -0.285714  0.142857  0.000000     24.000000
 -0.142857  0.142857  0.000000     12.000000
  0.285714  0.285714  0.000000      6.000000
  0.428571  0.285714  0.000000     24.000000
 -0.428571  0.285714  0.000000     24.000000
 -0.285714  0.285714  0.000000     12.000000
  0.428571  0.428571  0.000000      6.000000
 -0.428571  0.428571  0.000000     12.000000
  0.428571  0.285714  0.142857     24.000000
 -0.428571  0.285714  0.142857     48.000000
 -0.428571  0.428571  0.142857     24.000000
 -0.285714  0.428571  0.142857     24.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.025063  0.025063  0.025063      8.000000
 -0.050125  0.050125  0.050125      8.000000
 -0.075188  0.075188  0.075188      8.000000
  0.000000  0.000000  0.050125      6.000000
 -0.025063  0.025063  0.075188     24.000000
 -0.050125  0.050125  0.100251     24.000000
  0.100251 -0.100251 -0.050125     24.000000
  0.075188 -0.075188 -0.025063     24.000000
  0.050125 -0.050125  0.000000     12.000000
  0.000000  0.000000  0.100251      6.000000
 -0.025063  0.025063  0.125313     24.000000
  0.125313 -0.125313 -0.025063     24.000000
  0.100251 -0.100251  0.000000     12.000000
  0.000000  0.000000  0.150376      6.000000
  0.150376 -0.150376  0.000000     12.000000
  0.000000  0.050125  0.100251     24.000000
  0.150376 -0.100251 -0.050125     48.000000
  0.175439 -0.125313 -0.025063     24.000000
  0.150376 -0.100251  0.000000     24.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     20   k-points in BZ     NKDIM =     20   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  32768
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  34654
   dimension x,y,z NGX =    32 NGY =   32 NGZ =   32
   dimension x,y,z NGXF=    64 NGYF=   64 NGZF=   64
   support grid    NGXF=    64 NGYF=   64 NGZF=   64
   ions per type =               1   1
   NGX,Y,Z   is equivalent  to a cutoff of  13.20, 13.20, 13.20 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.40, 26.40, 26.40 a.u.

 SYSTEM =  nacl-charge-hdf5                        
 POSCAR =  Cl Na                                   

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    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  =  550.0 eV  40.42 Ry    6.36 a.u.   7.71  7.71  7.71*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  356.2 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000

 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   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    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 = 0.13E+47 mass=  -0.371E-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 =  35.45 22.99
  Ionic Valenz
   ZVAL   =   7.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    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 =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      23.15       156.22
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.911836  1.723120 11.312489  0.831445
  Thomas-Fermi vector in A             =   2.036161
 
 Write flags
   LH5          =      T    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       =      T    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      T    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     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    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
 non-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             4
 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  :      550.00
  volume of cell :       46.30
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.850000000  2.850000000    -0.175438596  0.175438596  0.175438596
     2.850000000  0.000000000  2.850000000     0.175438596 -0.175438596  0.175438596
     2.850000000  2.850000000  0.000000000     0.175438596  0.175438596 -0.175438596

  length of vectors
     4.030508653  4.030508653  4.030508653     0.303868563  0.303868563  0.303868563


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
  -0.02506266  0.02506266  0.02506266       0.023
  -0.05012531  0.05012531  0.05012531       0.023
  -0.07518797  0.07518797  0.07518797       0.023
   0.00000000  0.00000000  0.05012531       0.017
  -0.02506266  0.02506266  0.07518797       0.070
  -0.05012531  0.05012531  0.10025063       0.070
   0.10025063 -0.10025063 -0.05012531       0.070
   0.07518797 -0.07518797 -0.02506266       0.070
   0.05012531 -0.05012531  0.00000000       0.035
   0.00000000  0.00000000  0.10025063       0.017
  -0.02506266  0.02506266  0.12531328       0.070
   0.12531328 -0.12531328 -0.02506266       0.070
   0.10025063 -0.10025063  0.00000000       0.035
   0.00000000  0.00000000  0.15037594       0.017
   0.15037594 -0.15037594  0.00000000       0.035
   0.00000000  0.05012531  0.10025063       0.070
   0.15037594 -0.10025063 -0.05012531       0.140
   0.17543860 -0.12531328 -0.02506266       0.070
   0.15037594 -0.10025063  0.00000000       0.070
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.003
   0.14285714  0.00000000  0.00000000       0.023
   0.28571429  0.00000000  0.00000000       0.023
   0.42857143  0.00000000  0.00000000       0.023
   0.14285714  0.14285714  0.00000000       0.017
   0.28571429  0.14285714  0.00000000       0.070
   0.42857143  0.14285714  0.00000000       0.070
  -0.42857143  0.14285714  0.00000000       0.070
  -0.28571429  0.14285714  0.00000000       0.070
  -0.14285714  0.14285714  0.00000000       0.035
   0.28571429  0.28571429  0.00000000       0.017
   0.42857143  0.28571429  0.00000000       0.070
  -0.42857143  0.28571429  0.00000000       0.070
  -0.28571429  0.28571429  0.00000000       0.035
   0.42857143  0.42857143  0.00000000       0.017
  -0.42857143  0.42857143  0.00000000       0.035
   0.42857143  0.28571429  0.14285714       0.070
  -0.42857143  0.28571429  0.14285714       0.140
  -0.42857143  0.42857143  0.14285714       0.070
  -0.28571429  0.42857143  0.14285714       0.070
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.50000000
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   2.85000000  2.85000000  2.85000000
   0.00000000  0.00000000  0.00000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1363
 k-point     2 :   0.1429 0.0000 0.0000  plane waves:    1360
 k-point     3 :   0.2857 0.0000 0.0000  plane waves:    1357
 k-point     4 :   0.4286 0.0000 0.0000  plane waves:    1374
 k-point     5 :   0.1429 0.1429 0.0000  plane waves:    1355
 k-point     6 :   0.2857 0.1429 0.0000  plane waves:    1348
 k-point     7 :   0.4286 0.1429 0.0000  plane waves:    1357
 k-point     8 :  -0.4286 0.1429 0.0000  plane waves:    1363
 k-point     9 :  -0.2857 0.1429 0.0000  plane waves:    1352
 k-point    10 :  -0.1429 0.1429 0.0000  plane waves:    1365
 k-point    11 :   0.2857 0.2857 0.0000  plane waves:    1359
 k-point    12 :   0.4286 0.2857 0.0000  plane waves:    1357
 k-point    13 :  -0.4286 0.2857 0.0000  plane waves:    1358
 k-point    14 :  -0.2857 0.2857 0.0000  plane waves:    1346
 k-point    15 :   0.4286 0.4286 0.0000  plane waves:    1347
 k-point    16 :  -0.4286 0.4286 0.0000  plane waves:    1356
 k-point    17 :   0.4286 0.2857 0.1429  plane waves:    1363
 k-point    18 :  -0.4286 0.2857 0.1429  plane waves:    1358
 k-point    19 :  -0.4286 0.4286 0.1429  plane waves:    1346
 k-point    20 :  -0.2857 0.4286 0.1429  plane waves:    1359

 maximum and minimum number of plane-waves per node :      1374     1346

 maximum number of plane-waves:      1374
 maximum index in each direction: 
   IXMAX=    8   IYMAX=    7   IZMAX=    7
   IXMIN=   -8   IYMIN=   -8   IZMIN=   -7


 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    62655. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3561. kBytes
   fftplans                                :       9204. kBytes
   grid                                    :      16334. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       3550. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 64   NGY  = 64   NGZ  = 64)
  gives a total of   3375 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         33405 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.494
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0017: real time      0.0017


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




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


    POTLOK:  cpu time      0.0457: real time      0.0476
    SETDIJ:  cpu time      0.0758: real time      0.0761
     EDDAV:  cpu time      0.4733: real time      0.4888
       DOS:  cpu time      0.0004: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.5958: real time      0.6138

 eigenvalue-minimisations  :   320
 total energy-change (2. order) : 0.4685226E+02  (-0.3404331E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =       -93.18493666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.34260423
  PAW double counting   =       365.15170340     -327.75694436
  entropy T*S    EENTRO =        -0.00179898
  eigenvalues    EBANDS =        10.89274288
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        46.85225754 eV

  energy without entropy =       46.85405652  energy(sigma->0) =       46.85315703


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




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


     EDDAV:  cpu time      0.2440: real time      0.2438
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2439: real time      0.2437

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5084597E+02  (-0.4864607E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =       -93.18493666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.34260423
  PAW double counting   =       365.15170340     -327.75694436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -39.95502542
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.99371178 eV

  energy without entropy =       -3.99371178  energy(sigma->0) =       -3.99371178


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




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


     EDDAV:  cpu time      0.2082: real time      0.2079
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2084: real time      0.2081

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2997337E+01  (-0.2997337E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =       -93.18493666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.34260423
  PAW double counting   =       365.15170340     -327.75694436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -42.95236236
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.99104873 eV

  energy without entropy =       -6.99104873  energy(sigma->0) =       -6.99104873


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




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


     EDDAV:  cpu time      0.2839: real time      0.2838
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2841: real time      0.2839

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2981737E-01  (-0.2981737E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =       -93.18493666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.34260423
  PAW double counting   =       365.15170340     -327.75694436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -42.98217973
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.02086610 eV

  energy without entropy =       -7.02086610  energy(sigma->0) =       -7.02086610


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




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


     EDDAV:  cpu time      0.2346: real time      0.2343
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0389: real time      0.0401
    MIXING:  cpu time      0.0082: real time      0.0082
    --------------------------------------------
      LOOP:  cpu time      0.2817: real time      0.2826

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3643751E-04  (-0.3643751E-04)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9664649 magnetization 

 Broyden mixing:
  rms(total) = 0.21387E+00    rms(broyden)= 0.21387E+00
  rms(prec ) = 0.75857E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =       -93.18493666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.34260423
  PAW double counting   =       365.15170340     -327.75694436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -42.98221617
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.02090253 eV

  energy without entropy =       -7.02090253  energy(sigma->0) =       -7.02090253


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




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


    POTLOK:  cpu time      0.0075: real time      0.0075
    SETDIJ:  cpu time      0.0738: real time      0.0736
     EDDAV:  cpu time      0.2015: real time      0.2014
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0306: real time      0.0306
    MIXING:  cpu time      0.0081: real time      0.0081
    --------------------------------------------
      LOOP:  cpu time      0.3217: real time      0.3214

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1991239E+00  (-0.5603217E-01)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9446804 magnetization 

 Broyden mixing:
  rms(total) = 0.16494E+00    rms(broyden)= 0.16494E+00
  rms(prec ) = 0.34079E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9308
  0.9308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =       -98.30119766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.91749316
  PAW double counting   =       405.84121783     -368.59946596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -37.93893515
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.82177861 eV

  energy without entropy =       -6.82177861  energy(sigma->0) =       -6.82177861


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




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


    POTLOK:  cpu time      0.0072: real time      0.0072
    SETDIJ:  cpu time      0.0731: real time      0.0730
     EDDAV:  cpu time      0.2226: real time      0.2223
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0310: real time      0.0309
    MIXING:  cpu time      0.0073: real time      0.0078
    --------------------------------------------
      LOOP:  cpu time      0.3414: real time      0.3415

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.1381462E-01  (-0.1157613E-01)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9348440 magnetization 

 Broyden mixing:
  rms(total) = 0.10644E+00    rms(broyden)= 0.10644E+00
  rms(prec ) = 0.15671E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0020
  1.4142  2.5898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =      -100.93929593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.64925278
  PAW double counting   =       456.02363955     -418.85512861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -35.48202171
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.80796399 eV

  energy without entropy =       -6.80796399  energy(sigma->0) =       -6.80796399


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




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


    POTLOK:  cpu time      0.0072: real time      0.0072
    SETDIJ:  cpu time      0.0733: real time      0.0732
     EDDAV:  cpu time      0.1884: real time      0.1882
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0301: real time      0.0303
    MIXING:  cpu time      0.0082: real time      0.0082
    --------------------------------------------
      LOOP:  cpu time      0.3073: real time      0.3074

 eigenvalue-minimisations  :   328
 total energy-change (2. order) :-0.4950189E-02  (-0.9860702E-03)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9354726 magnetization 

 Broyden mixing:
  rms(total) = 0.19283E-01    rms(broyden)= 0.19283E-01
  rms(prec ) = 0.22143E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5684
  2.3874  0.9221  1.3957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =      -101.54095097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.51461286
  PAW double counting   =       508.83711327     -471.67218840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -35.01637072
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.81291418 eV

  energy without entropy =       -6.81291418  energy(sigma->0) =       -6.81291418


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




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


    POTLOK:  cpu time      0.0072: real time      0.0072
    SETDIJ:  cpu time      0.0735: real time      0.0734
     EDDAV:  cpu time      0.2757: real time      0.2755
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0302: real time      0.0301
    MIXING:  cpu time      0.0083: real time      0.0083
    --------------------------------------------
      LOOP:  cpu time      0.3950: real time      0.3946

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5036758E-04  (-0.1058247E-04)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9352287 magnetization 

 Broyden mixing:
  rms(total) = 0.11316E-01    rms(broyden)= 0.11316E-01
  rms(prec ) = 0.13830E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0360
  1.0112  1.3720  2.8804  2.8804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =      -101.59037084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.51268804
  PAW double counting   =       504.53411254     -467.36861668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -34.96949702
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.81296455 eV

  energy without entropy =       -6.81296455  energy(sigma->0) =       -6.81296455


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




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


    POTLOK:  cpu time      0.0072: real time      0.0072
    SETDIJ:  cpu time      0.0728: real time      0.0727
     EDDAV:  cpu time      0.1951: real time      0.1949
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0300: real time      0.0300
    MIXING:  cpu time      0.0084: real time      0.0084
    --------------------------------------------
      LOOP:  cpu time      0.3136: real time      0.3132

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.1729966E-03  (-0.2807618E-04)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9350370 magnetization 

 Broyden mixing:
  rms(total) = 0.44389E-02    rms(broyden)= 0.44389E-02
  rms(prec ) = 0.50720E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7325
  2.9395  2.5746  1.3465  1.0102  0.7919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =      -101.65877629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.50540069
  PAW double counting   =       496.09473595     -458.92428537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -34.91350664
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.81313755 eV

  energy without entropy =       -6.81313755  energy(sigma->0) =       -6.81313755


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




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


    POTLOK:  cpu time      0.0072: real time      0.0072
    SETDIJ:  cpu time      0.0733: real time      0.0733
     EDDAV:  cpu time      0.2555: real time      0.2553
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0314: real time      0.0314
    MIXING:  cpu time      0.0072: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time      0.3748: real time      0.3745

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.3719681E-05  (-0.8077536E-06)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9351176 magnetization 

 Broyden mixing:
  rms(total) = 0.90647E-03    rms(broyden)= 0.90647E-03
  rms(prec ) = 0.10320E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9289
  3.0101  2.5915  2.5915  1.3249  1.0277  1.0277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =      -101.64792286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.50512692
  PAW double counting   =       497.67073122     -460.50036806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -34.92454268
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.81313383 eV

  energy without entropy =       -6.81313383  energy(sigma->0) =       -6.81313383


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




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


    POTLOK:  cpu time      0.0072: real time      0.0072
    SETDIJ:  cpu time      0.0728: real time      0.0728
     EDDAV:  cpu time      0.1969: real time      0.1968
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2773: real time      0.2772

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.3011734E-06  (-0.1639614E-06)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9351176 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =      -101.64354360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.50529009
  PAW double counting   =       498.22677590     -461.05640947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -34.92876236
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.81313413 eV

  energy without entropy =       -6.81313413  energy(sigma->0) =       -6.81313413


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




 average (electrostatic) potential at core
  the test charge radii are     0.9406  1.1212
  (the norm of the test charge is              1.0000)
       1 -93.4885       2 -41.2929
 
 
 
 E-fermi :  -0.5072     XC(G=0):  -7.8382     alpha+bet : -8.0340

 val. band max:       -0.7119694072   @ k =   0.0000   0.0000   0.0000
 cond. band min:       4.2645303849   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9764997921
 Fermi energy:        -0.5072287606

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.2976      2.00000
      2      -0.7120      2.00000
      3      -0.7120      2.00000
      4      -0.7120      2.00000
      5       4.2645      0.00000
      6      10.3739      0.00000
      7      10.3739      0.00000
      8      10.3739      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.2470      2.00000
      2      -1.1537      2.00000
      3      -0.7599      2.00000
      4      -0.7599      2.00000
      5       4.8761      0.00000
      6       9.7103      0.00000
      7      10.5902      0.00000
      8      10.5902      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.1294      2.00000
      2      -1.9441      2.00000
      3      -0.8636      2.00000
      4      -0.8636      2.00000
      5       5.9664      0.00000
      6       9.1690      0.00000
      7      10.4973      0.00000
      8      10.4973      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.0307      2.00000
      2      -2.4693      2.00000
      3      -0.9431      2.00000
      4      -0.9431      2.00000
      5       6.4586      0.00000
      6       9.5189      0.00000
      7      10.1726      0.00000
      8      10.1726      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -13.2309      2.00000
      2      -1.1720      2.00000
      3      -0.8305      2.00000
      4      -0.8305      2.00000
      5       5.0742      0.00000
      6       9.3903      0.00000
      7      10.8044      0.00000
      8      10.8044      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -13.1371      2.00000
      2      -1.7418      2.00000
      3      -0.9476      2.00000
      4      -0.9456      2.00000
      5       6.0415      0.00000
      6       8.8173      0.00000
      7      10.1429      0.00000
      8      11.0082      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -13.0326      2.00000
      2      -2.2697      2.00000
      3      -1.1117      2.00000
      4      -1.0181      2.00000
      5       6.8238      0.00000
      6       8.9653      0.00000
      7       9.6057      0.00000
      8      10.6755      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -12.9989      2.00000
      2      -2.4163      2.00000
      3      -1.2168      2.00000
      4      -0.9986      2.00000
      5       6.9905      0.00000
      6       9.1496      0.00000
      7       9.6990      0.00000
      8      10.4669      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -13.0640      2.00000
      2      -2.1177      2.00000
      3      -1.1752      2.00000
      4      -0.9002      2.00000
      5       6.6940      0.00000
      6       9.0060      0.00000
      7       9.7382      0.00000
      8      10.6411      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -13.1746      2.00000
      2      -1.5694      2.00000
      3      -0.9738      2.00000
      4      -0.7924      2.00000
      5       5.6761      0.00000
      6       9.1638      0.00000
      7      10.4026      0.00000
      8      11.0587      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -13.0815      2.00000
      2      -1.8785      2.00000
      3      -1.0774      2.00000
      4      -1.0774      2.00000
      5       6.5032      0.00000
      6       8.1511      0.00000
      7       9.7272      0.00000
      8      11.9079      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -13.0027      2.00000
      2      -2.1349      2.00000
      3      -1.2989      2.00000
      4      -1.1595      2.00000
      5       7.0732      0.00000
      6       8.0113      0.00000
      7       9.4408      0.00000
      8      11.8781      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -12.9605      2.00000
      2      -2.1492      2.00000
      3      -1.6491      2.00000
      4      -1.1367      2.00000
      5       7.5560      0.00000
      6       8.4033      0.00000
      7       9.4228      0.00000
      8      11.3964      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -12.9884      2.00000
      2      -2.0959      2.00000
      3      -1.6514      2.00000
      4      -1.0238      2.00000
      5       7.7473      0.00000
      6       8.7076      0.00000
      7       9.0343      0.00000
      8      11.0263      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -12.9630      2.00000
      2      -2.2626      2.00000
      3      -1.2590      2.00000
      4      -1.2590      2.00000
      5       6.7705      0.00000
      6       7.4764      0.00000
      7      10.0978      0.00000
      8      13.2316      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -12.9441      2.00000
      2      -2.2254      2.00000
      3      -1.4823      2.00000
      4      -1.2493      2.00000
      5       7.0143      0.00000
      6       7.7067      0.00000
      7      10.0848      0.00000
      8      12.5678      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -13.0509      2.00000
      2      -2.0164      2.00000
      3      -1.2688      2.00000
      4      -1.0120      2.00000
      5       6.9729      0.00000
      6       8.5036      0.00000
      7       9.3502      0.00000
      8      11.3160      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -12.9798      2.00000
      2      -2.1898      2.00000
      3      -1.5018      2.00000
      4      -1.1242      2.00000
      5       7.6879      0.00000
      6       8.5778      0.00000
      7       9.0954      0.00000
      8      11.0146      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1     -12.9553      2.00000
      2      -2.1460      2.00000
      3      -1.4834      2.00000
      4      -1.3123      2.00000
      5       7.4112      0.00000
      6       8.0313      0.00000
      7       9.4904      0.00000
      8      11.5932      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1     -12.9451      2.00000
      2      -1.9218      2.00000
      3      -1.8537      2.00000
      4      -1.2937      2.00000
      5       7.9301      0.00000
      6       8.4626      0.00000
      7       9.2129      0.00000
      8      10.8006      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
 
 pseudopotential strength for first ion, spin component:            1
 47.704  50.067   0.000  -0.000   0.000   0.000  -0.000   0.000
 50.067  52.551   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   9.140  -0.000  -0.000  11.335  -0.000  -0.000
 -0.000  -0.000  -0.000   9.140  -0.000  -0.000  11.335  -0.000
  0.000   0.000  -0.000  -0.000   9.140  -0.000  -0.000  11.335
  0.000   0.000  11.335  -0.000  -0.000  14.074  -0.000  -0.000
 -0.000  -0.000  -0.000  11.335  -0.000  -0.000  14.074  -0.000
  0.000   0.000  -0.000  -0.000  11.335  -0.000  -0.000  14.074
 total augmentation occupancy for first ion, spin component:            1
  1.042  -0.244   0.000   0.000   0.000   0.000   0.000   0.000
 -0.244   1.252   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   3.466   0.000  -0.000  -0.812  -0.000   0.000
  0.000   0.000   0.000   3.466   0.000  -0.000  -0.812   0.000
  0.000   0.000  -0.000   0.000   3.466   0.000   0.000  -0.812
  0.000   0.000  -0.812  -0.000   0.000   0.203   0.000  -0.000
  0.000   0.000  -0.000  -0.812  -0.000   0.000   0.203  -0.000
  0.000   0.000   0.000   0.000  -0.812  -0.000  -0.000   0.203


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


    CHARGE:  cpu time      0.0364: real time      0.0364
    FORLOC:  cpu time      0.0028: real time      0.0028
    FORNL :  cpu time      0.0747: real time      0.0746
    STRESS:  cpu time      0.2986: real time      0.2984
    FORCOR:  cpu time      0.0072: real time      0.0072
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0084: real time      0.0084
    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     2.04852     2.04852     2.04852
  Ewald    -102.94559  -102.94559  -102.94559    -0.00000     0.00000     0.00000
  Hartree    33.88249    33.88249    33.88249     0.00000     0.00000     0.00000
  E(xc)     -28.55345   -28.55345   -28.55345     0.00000     0.00000     0.00000
  Local     -88.40523   -88.40523   -88.40523    -0.00001    -0.00001    -0.00001
  n-local    84.53592    84.70932    83.49396     1.00348    -0.90879     0.59655
  augment   -19.34664   -19.34664   -19.34664     0.00001     0.00001     0.00001
  Kinetic   119.92716   120.09310   116.71399     2.63685    -2.27990     1.53358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16208    -0.16208    -0.16208    -0.00000     0.00000    -0.00000
  in kB      -5.60896    -5.60896    -5.60896    -0.00000     0.00000    -0.00000
  external pressure =       -5.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       46.30
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.850000000  2.850000000    -0.175438596  0.175438596  0.175438596
     2.850000000  0.000000000  2.850000000     0.175438596 -0.175438596  0.175438596
     2.850000000  2.850000000  0.000000000     0.175438596  0.175438596 -0.175438596

  length of vectors
     4.030508653  4.030508653  4.030508653     0.303868563  0.303868563  0.303868563


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.231E-12 -.458E-12 0.379E-12   0.424E-15 -.941E-16 0.259E-15   0.000E+00 0.414E-24 0.000E+00   0.454E-14 0.349E-14 0.145E-14
   -.246E-15 -.410E-15 -.130E-14   -.142E-15 -.337E-15 -.277E-16   0.000E+00 -.258E-25 -.155E-24   -.120E-16 -.240E-16 -.159E-16
 -----------------------------------------------------------------------------------------------
   -.231E-12 -.459E-12 0.377E-12   0.282E-15 -.431E-15 0.232E-15   0.000E+00 0.388E-24 -.155E-24   0.453E-14 0.347E-14 0.143E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85000      2.85000      2.85000         0.000000     -0.000000     -0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.81313413 eV

  energy  without entropy=       -6.81313413  energy(sigma->0) =       -6.81313413
 


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


    POTLOK:  cpu time      0.0828: real time      0.0828


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


     LOOP+:  cpu time      4.5457: real time      4.5699
    4ORBIT:  cpu time      0.0000: real time      0.0003

 total amount of memory used by VASP MPI-rank0    62655. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3561. kBytes
   fftplans                                :       9204. kBytes
   grid                                    :      16334. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       3550. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        8.978
                            User time (sec):        7.730
                          System time (sec):        1.248
                         Elapsed time (sec):        9.292
  
                   Maximum memory used (kb):     1548028.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       311414
                          Major page faults:          146
                 Voluntary context switches:         2000
