 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.30  23:21:42
 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 = vacuum2d-20
   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 = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   NPAR = 1

 POTCAR:    PAW_PBE Mo_pv 04Feb2005               
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Mo_pv 04Feb2005               
   SHA256 =  6ae1433eb25a8c9ce9b558610a2d5a3c8775e861c8272ad13d852ff7f9633ae0 Mo_pv/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 =Mo: 4p5s4d                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  1284.3008 eV,   94.3934 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Mo_pv 04Feb2005                                                                 
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.200    partial core radius                                                         
   POMASS =   95.940; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.700    outmost cutoff radius                                                       
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)                               
   ENMAX  =  224.584; ENMIN  =  168.438 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  392.427                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.754    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.815    radius for radial grids                                                     
   RDEPT  =    2.166    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   11 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -19819.0341   2.0000                                                             
     2  0  0.50     -2799.0127   2.0000                                                             
     2  1  1.50     -2502.0276   6.0000                                                             
     3  0  0.50      -476.4449   2.0000                                                             
     3  1  1.50      -379.1496   6.0000                                                             
     3  2  2.50      -220.9367  10.0000                                                             
     4  0  0.50       -64.3378   2.0000                                                             
     4  1  1.50       -38.4773   6.0000                                                             
     4  2  2.50        -3.7535   5.0000                                                             
     5  0  0.50        -4.0862   1.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -38.4772993     23  2.500                                                                 
     1     -2.7211652     23  2.500                                                                 
     2     -3.7534941     23  2.500                                                                 
     2     -5.1140767     23  2.500                                                                 
     0     -4.0861640     23  2.700                                                                 
     0     27.2116520     23  2.700                                                                 
     3     -4.0817478     23  2.600                                                                 
  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=            1  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=            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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            6
   number of lm-projection operators is LMMAX =           18
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   SHA256 =  0fc7481fb0695f01bdc6462160264c5c84044ae9ec85a907d398b887a2bc3132 S/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 =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     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
 
  PAW_PBE Mo_pv 04Feb2005               :
 energy of atom  1       EATOM=-1284.3008
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  2       EATOM= -276.8230
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
 
 
 POSCAR: Mo S
  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  1.000  1.000  0.500-   3 2.41   2 2.41   3 2.41   2 2.41   3 2.41   2 2.41
   2  0.667  0.333  0.578-   1 2.41   1 2.41   1 2.41
   3  0.667  0.333  0.422-   1 2.41   1 2.41   1 2.41
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     3.1830562897
 C/A-ratio  =     6.2832693424
  
  Lattice vectors:
  
 A1 = (   3.1830562897,   0.0000000761,   0.0000000000)
 A2 = (  -1.5915280796,   2.7566076467,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry D_3h.


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry D_3h.


 Subroutine INISYM returns: Found 12 space group operations
 (whereof 12 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     175.4887

  direct lattice vectors                    reciprocal lattice vectors
     3.183056290  0.000000076  0.000000000     0.314163463  0.181382350 -0.000000000
    -1.591528080  2.756607647  0.000000000    -0.000000009  0.362764715  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000 -0.000000000  0.050000000

  length of vectors
     3.183056290  3.183056290 20.000000000     0.362764715  0.362764715  0.050000000

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.999999999  0.500000000
     0.666666663  0.333333331  0.577984016
     0.666666670  0.333333337  0.422015984

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3

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

 
 
 KPOINTS: 2D fixed geometry vacuum tutorial       

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    6    6    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.052360577  0.030230392 -0.000000000     0.166666667 -0.000000000  0.000000000
    -0.000000001  0.060460786  0.000000000    -0.000000000  0.166666667  0.000000000
     0.000000000 -0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.060460786  0.060460786  0.050000000

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      7 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.166667  0.000000  0.000000      6.000000
  0.333333  0.000000  0.000000      6.000000
  0.500000  0.000000  0.000000      3.000000
  0.166667  0.166667  0.000000      6.000000
  0.333333  0.166667  0.000000     12.000000
  0.333333  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.052361  0.030230  0.000000      6.000000
  0.104721  0.060461  0.000000      6.000000
  0.157082  0.090691  0.000000      3.000000
  0.052361  0.090691  0.000000      6.000000
  0.104721  0.120922  0.000000     12.000000
  0.104721  0.181382  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      7   k-points in BZ     NKDIM =      7   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  92160
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  28024
   dimension x,y,z NGX =    24 NGY =   24 NGZ =  160
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=  320
   support grid    NGXF=    48 NGYF=   48 NGZF=  320
   ions per type =               1   2
   NGX,Y,Z   is equivalent  to a cutoff of  12.53, 12.53, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.07, 25.07, 26.60 a.u.

 SYSTEM =  vacuum2d-20                             
 POSCAR =  Mo S                                    

 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.   6.09  6.09 38.24*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  392.4 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # 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=  -0.232E-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 =  95.94 32.07
  Ionic Valenz
   ZVAL   =  12.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      24.0000    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 =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      58.50       394.75
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.843455  1.593900  9.679417  0.711417
  Thomas-Fermi vector in A             =   1.958326
 
 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     =      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 :      175.49
      direct lattice vectors                 reciprocal lattice vectors
     3.183056290  0.000000076  0.000000000     0.314163463  0.181382350 -0.000000000
    -1.591528080  2.756607647  0.000000000    -0.000000009  0.362764715  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000 -0.000000000  0.050000000

  length of vectors
     3.183056290  3.183056290 20.000000000     0.362764715  0.362764715  0.050000000


 
 k-points in units of 2pi/SCALE and weight: 2D fixed geometry vacuum tutorial       
   0.00000000  0.00000000  0.00000000       0.028
   0.05236058  0.03023039  0.00000000       0.167
   0.10472115  0.06046078  0.00000000       0.167
   0.15708173  0.09069117  0.00000000       0.083
   0.05236058  0.09069118  0.00000000       0.167
   0.10472115  0.12092157  0.00000000       0.333
   0.10472115  0.18138235  0.00000000       0.056
 
 k-points in reciprocal lattice and weights: 2D fixed geometry vacuum tutorial       
   0.00000000  0.00000000  0.00000000       0.028
   0.16666667  0.00000000  0.00000000       0.167
   0.33333333  0.00000000  0.00000000       0.167
   0.50000000  0.00000000  0.00000000       0.083
   0.16666667  0.16666667  0.00000000       0.167
   0.33333333  0.16666667  0.00000000       0.333
   0.33333333  0.33333333  0.00000000       0.056
 
 position of ions in fractional coordinates (direct lattice) 
   1.00000000  1.00000000  0.50000000
   0.66666666  0.33333333  0.57798402
   0.66666667  0.33333334  0.42201598
 
 position of ions in cartesian coordinates  (Angst):
   1.59152821  2.75660772 10.00000000
   1.59152816  0.91886926 11.55968032
   1.59152817  0.91886928  8.44031968
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    5057
 k-point     2 :   0.1667 0.0000 0.0000  plane waves:    5113
 k-point     3 :   0.3333 0.0000 0.0000  plane waves:    5146
 k-point     4 :   0.5000 0.0000 0.0000  plane waves:    5148
 k-point     5 :   0.1667 0.1667 0.0000  plane waves:    5128
 k-point     6 :   0.3333 0.1667 0.0000  plane waves:    5153
 k-point     7 :   0.3333 0.3333 0.0000  plane waves:    5190

 maximum and minimum number of plane-waves per node :      5190     5057

 maximum number of plane-waves:      5190
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=   38
   IXMIN=   -6   IYMIN=   -6   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   120514. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      10712. kBytes
   fftplans                                :      25228. kBytes
   grid                                    :      45167. kBytes
   one-center                              :         46. kBytes
   wavefun                                 :       9361. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 77
  (NGX  = 48   NGY  = 48   NGZ  =320)
  gives a total of  13013 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      24.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         26947 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.317
 Maximum number of real-space cells   5x   5x   1
 Maximum number of reciprocal cells   2x   2x   9

    FEWALD:  cpu time      0.0017: real time      0.0017


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




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


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.1533: real time      0.1530
     EDDAV:  cpu time      0.4276: real time      0.4275
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.6313: real time      0.6310

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.1651826E+03  (-0.1175733E+04)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6292.45865554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32124489
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00803247
  eigenvalues    EBANDS =      -167.35802133
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       165.18257918 eV

  energy without entropy =      165.19061165  energy(sigma->0) =      165.18659541


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




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


     EDDAV:  cpu time      0.1920: real time      0.1918
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1921: real time      0.1920

 eigenvalue-minimisations  :   304
 total energy-change (2. order) :-0.1739383E+03  (-0.1706160E+03)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6292.45865554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32124489
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -341.30438921
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.75575622 eV

  energy without entropy =       -8.75575622  energy(sigma->0) =       -8.75575622


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




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


     EDDAV:  cpu time      0.2017: real time      0.2015
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2018: real time      0.2016

 eigenvalue-minimisations  :   328
 total energy-change (2. order) :-0.1440157E+02  (-0.1434717E+02)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6292.45865554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32124489
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -355.70595430
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.15732132 eV

  energy without entropy =      -23.15732132  energy(sigma->0) =      -23.15732132


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




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


     EDDAV:  cpu time      0.1746: real time      0.1743
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1747: real time      0.1745

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.2279547E+00  (-0.2276889E+00)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6292.45865554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32124489
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -355.93390895
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.38527597 eV

  energy without entropy =      -23.38527597  energy(sigma->0) =      -23.38527597


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




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


     EDDAV:  cpu time      0.2001: real time      0.2000
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0529: real time      0.0529
    MIXING:  cpu time      0.0165: real time      0.0165
    --------------------------------------------
      LOOP:  cpu time      0.2696: real time      0.2694

 eigenvalue-minimisations  :   328
 total energy-change (2. order) :-0.6658114E-02  (-0.6657953E-02)
 number of electron      24.0000006 magnetization 
 augmentation part        2.4757326 magnetization 

 Broyden mixing:
  rms(total) = 0.24457E+01    rms(broyden)= 0.24457E+01
  rms(prec ) = 0.24761E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6292.45865554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32124489
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -355.94056707
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.39193408 eV

  energy without entropy =      -23.39193408  energy(sigma->0) =      -23.39193408


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




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


    POTLOK:  cpu time      0.0130: real time      0.0130
    SETDIJ:  cpu time      0.1499: real time      0.1498
     EDDAV:  cpu time      0.1596: real time      0.1594
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0406: real time      0.0405
    MIXING:  cpu time      0.0167: real time      0.0167
    --------------------------------------------
      LOOP:  cpu time      0.3799: real time      0.3795

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.1135814E+01  (-0.1422350E+01)
 number of electron      24.0000006 magnetization 
 augmentation part        3.1333530 magnetization 

 Broyden mixing:
  rms(total) = 0.89238E+00    rms(broyden)= 0.89238E+00
  rms(prec ) = 0.92540E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1022
  1.1022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6269.85616649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.84252233
  PAW double counting   =      1844.86812324    -1822.68356088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -373.68929433
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.25612045 eV

  energy without entropy =      -22.25612045  energy(sigma->0) =      -22.25612045


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




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


    POTLOK:  cpu time      0.0128: real time      0.0128
    SETDIJ:  cpu time      0.1498: real time      0.1496
     EDDAV:  cpu time      0.1602: real time      0.1601
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0430: real time      0.0428
    MIXING:  cpu time      0.0170: real time      0.0170
    --------------------------------------------
      LOOP:  cpu time      0.3829: real time      0.3825

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.2019399E+00  (-0.6675916E+00)
 number of electron      24.0000006 magnetization 
 augmentation part        2.7569749 magnetization 

 Broyden mixing:
  rms(total) = 0.63029E+00    rms(broyden)= 0.63029E+00
  rms(prec ) = 0.65147E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2628
  1.8793  0.6463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6290.47148677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.00417756
  PAW double counting   =      2153.66326831    -2131.55421379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -352.95818153
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.05418054 eV

  energy without entropy =      -22.05418054  energy(sigma->0) =      -22.05418054


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




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


    POTLOK:  cpu time      0.0131: real time      0.0131
    SETDIJ:  cpu time      0.1514: real time      0.1512
     EDDAV:  cpu time      0.1610: real time      0.1609
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0412: real time      0.0411
    MIXING:  cpu time      0.0168: real time      0.0168
    --------------------------------------------
      LOOP:  cpu time      0.3835: real time      0.3832

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.2101565E+00  (-0.1374801E+00)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9376150 magnetization 

 Broyden mixing:
  rms(total) = 0.14121E+00    rms(broyden)= 0.14121E+00
  rms(prec ) = 0.14303E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3488
  2.4109  1.0308  0.6046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6284.03832674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.89148232
  PAW double counting   =      2421.77522834    -2400.97771706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -357.75694657
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84402402 eV

  energy without entropy =      -21.84402402  energy(sigma->0) =      -21.84402402


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




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


    POTLOK:  cpu time      0.0130: real time      0.0130
    SETDIJ:  cpu time      0.1497: real time      0.1496
     EDDAV:  cpu time      0.1771: real time      0.1769
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0415: real time      0.0413
    MIXING:  cpu time      0.0171: real time      0.0171
    --------------------------------------------
      LOOP:  cpu time      0.3985: real time      0.3980

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.4201772E-03  (-0.4415744E-02)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9532221 magnetization 

 Broyden mixing:
  rms(total) = 0.71546E-01    rms(broyden)= 0.71546E-01
  rms(prec ) = 0.74687E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3973
  2.4994  1.6156  0.8365  0.6378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6285.83110754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.91566234
  PAW double counting   =      2544.37569865    -2523.91235537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -355.65459796
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84444420 eV

  energy without entropy =      -21.84444420  energy(sigma->0) =      -21.84444420


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




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


    POTLOK:  cpu time      0.0128: real time      0.0128
    SETDIJ:  cpu time      0.1498: real time      0.1496
     EDDAV:  cpu time      0.1718: real time      0.1716
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0416: real time      0.0416
    MIXING:  cpu time      0.0173: real time      0.0172
    --------------------------------------------
      LOOP:  cpu time      0.3934: real time      0.3930

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.3621397E-02  (-0.2151891E-02)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9277397 magnetization 

 Broyden mixing:
  rms(total) = 0.81657E-02    rms(broyden)= 0.81656E-02
  rms(prec ) = 0.10633E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3732
  2.5982  1.8344  1.0238  0.6450  0.7648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6287.88585369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.95638203
  PAW double counting   =      2551.22362089    -2530.68487732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -353.71235040
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84082280 eV

  energy without entropy =      -21.84082280  energy(sigma->0) =      -21.84082280


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




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


    POTLOK:  cpu time      0.0127: real time      0.0127
    SETDIJ:  cpu time      0.1485: real time      0.1484
     EDDAV:  cpu time      0.1730: real time      0.1728
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0424: real time      0.0424
    MIXING:  cpu time      0.0177: real time      0.0176
    --------------------------------------------
      LOOP:  cpu time      0.3945: real time      0.3941

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.3063474E-03  (-0.9280449E-04)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9307705 magnetization 

 Broyden mixing:
  rms(total) = 0.54436E-02    rms(broyden)= 0.54435E-02
  rms(prec ) = 0.77405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3597
  2.2727  2.2727  1.3091  0.6407  0.8316  0.8316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6288.58520766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.96406236
  PAW double counting   =      2552.01723255    -2531.47634973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -353.02250965
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84051646 eV

  energy without entropy =      -21.84051646  energy(sigma->0) =      -21.84051646


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




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


    POTLOK:  cpu time      0.0130: real time      0.0129
    SETDIJ:  cpu time      0.1484: real time      0.1483
     EDDAV:  cpu time      0.1711: real time      0.1709
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0418: real time      0.0418
    MIXING:  cpu time      0.0180: real time      0.0178
    --------------------------------------------
      LOOP:  cpu time      0.3924: real time      0.3919

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.1063146E-03  (-0.1932936E-04)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9309562 magnetization 

 Broyden mixing:
  rms(total) = 0.26149E-02    rms(broyden)= 0.26149E-02
  rms(prec ) = 0.49232E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4637
  2.7618  2.3387  1.5470  0.6428  1.1295  0.9129  0.9129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6289.26891502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.96811860
  PAW double counting   =      2543.56536966    -2523.00554126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -352.36169782
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84041014 eV

  energy without entropy =      -21.84041014  energy(sigma->0) =      -21.84041014


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




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0129: real time      0.0129
    SETDIJ:  cpu time      0.1490: real time      0.1489
     EDDAV:  cpu time      0.1709: real time      0.1707
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0419: real time      0.0419
    MIXING:  cpu time      0.0180: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time      0.3928: real time      0.3925

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.6472916E-04  (-0.3800124E-04)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9322908 magnetization 

 Broyden mixing:
  rms(total) = 0.42743E-02    rms(broyden)= 0.42743E-02
  rms(prec ) = 0.48155E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5828
  2.8975  2.6168  2.1400  1.5886  0.6434  0.8320  0.9221  1.0220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6290.57027824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.97793938
  PAW double counting   =      2544.71116415    -2524.15917108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -351.06225531
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84034541 eV

  energy without entropy =      -21.84034541  energy(sigma->0) =      -21.84034541


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0129: real time      0.0128
    SETDIJ:  cpu time      0.1494: real time      0.1492
     EDDAV:  cpu time      0.1745: real time      0.1744
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0412: real time      0.0412
    MIXING:  cpu time      0.0184: real time      0.0184
    --------------------------------------------
      LOOP:  cpu time      0.3965: real time      0.3961

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.2155942E-03  (-0.8880406E-05)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9310998 magnetization 

 Broyden mixing:
  rms(total) = 0.12883E-02    rms(broyden)= 0.12883E-02
  rms(prec ) = 0.16133E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7471
  4.6244  2.2748  2.2748  1.6278  1.4733  0.6434  0.8326  1.0550  0.9175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6291.29481339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98168494
  PAW double counting   =      2542.11951266    -2521.56218038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -350.34702052
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84056101 eV

  energy without entropy =      -21.84056101  energy(sigma->0) =      -21.84056101


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0128: real time      0.0127
    SETDIJ:  cpu time      0.1496: real time      0.1494
     EDDAV:  cpu time      0.1673: real time      0.1672
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0414: real time      0.0413
    MIXING:  cpu time      0.0184: real time      0.0184
    --------------------------------------------
      LOOP:  cpu time      0.3895: real time      0.3891

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1097872E-03  (-0.1834150E-05)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9314722 magnetization 

 Broyden mixing:
  rms(total) = 0.98000E-03    rms(broyden)= 0.98000E-03
  rms(prec ) = 0.10898E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8627
  5.6751  2.8807  2.2085  1.7190  1.7190  0.6434  0.8454  1.0045  1.0045  0.9263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6291.65756614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98325099
  PAW double counting   =      2542.19547586    -2521.63988455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -349.98420263
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84067079 eV

  energy without entropy =      -21.84067079  energy(sigma->0) =      -21.84067079


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0129: real time      0.0129
    SETDIJ:  cpu time      0.1506: real time      0.1504
     EDDAV:  cpu time      0.1496: real time      0.1495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0416: real time      0.0415
    MIXING:  cpu time      0.0192: real time      0.0192
    --------------------------------------------
      LOOP:  cpu time      0.3740: real time      0.3736

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6800256E-04  (-0.6676135E-06)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9312245 magnetization 

 Broyden mixing:
  rms(total) = 0.62802E-03    rms(broyden)= 0.62802E-03
  rms(prec ) = 0.69627E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9682
  6.5941  3.0820  2.4836  2.0914  1.5299  1.5299  0.6434  0.9715  0.9715  0.9216
  0.8317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6291.80231493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98312327
  PAW double counting   =      2542.21679064    -2521.66130799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -349.83928546
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84073880 eV

  energy without entropy =      -21.84073880  energy(sigma->0) =      -21.84073880


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0127: real time      0.0127
    SETDIJ:  cpu time      0.1500: real time      0.1498
     EDDAV:  cpu time      0.1580: real time      0.1578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0412: real time      0.0411
    MIXING:  cpu time      0.0190: real time      0.0190
    --------------------------------------------
      LOOP:  cpu time      0.3811: real time      0.3807

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.3208399E-04  (-0.2520267E-06)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9313808 magnetization 

 Broyden mixing:
  rms(total) = 0.12185E-03    rms(broyden)= 0.12185E-03
  rms(prec ) = 0.18949E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0420
  6.9347  3.7439  2.6468  2.2273  1.7864  1.7098  0.6434  0.8338  1.0926  0.9196
  0.9830  0.9830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6291.85590515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98299726
  PAW double counting   =      2542.68801605    -2522.13363851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -349.78449621
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84077088 eV

  energy without entropy =      -21.84077088  energy(sigma->0) =      -21.84077088


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0128: real time      0.0128
    SETDIJ:  cpu time      0.1512: real time      0.1511
     EDDAV:  cpu time      0.1463: real time      0.1461
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0416: real time      0.0415
    MIXING:  cpu time      0.0195: real time      0.0195
    --------------------------------------------
      LOOP:  cpu time      0.3716: real time      0.3712

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.8948738E-05  (-0.1850612E-06)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9314150 magnetization 

 Broyden mixing:
  rms(total) = 0.20529E-03    rms(broyden)= 0.20529E-03
  rms(prec ) = 0.22425E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1339
  7.1985  4.3973  3.0077  2.5018  2.1718  1.5492  1.5492  0.6434  1.0657  0.9630
  0.9630  0.8417  0.8887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6291.88879349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98295237
  PAW double counting   =      2542.69644058    -2522.14175242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -349.75188255
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84077983 eV

  energy without entropy =      -21.84077983  energy(sigma->0) =      -21.84077983


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0129: real time      0.0128
    SETDIJ:  cpu time      0.1494: real time      0.1493
     EDDAV:  cpu time      0.1234: real time      0.1232
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0414: real time      0.0413
    MIXING:  cpu time      0.0199: real time      0.0199
    --------------------------------------------
      LOOP:  cpu time      0.3471: real time      0.3467

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.9983961E-05  (-0.5519995E-07)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9314166 magnetization 

 Broyden mixing:
  rms(total) = 0.81499E-04    rms(broyden)= 0.81499E-04
  rms(prec ) = 0.94026E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1353
  7.2274  4.7138  2.8919  2.7651  2.2105  1.9744  1.5950  0.6434  1.1645  1.0690
  0.8391  0.9567  0.9567  0.8869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6291.91371112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98299568
  PAW double counting   =      2542.55189053    -2521.99675843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -349.72746216
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84078981 eV

  energy without entropy =      -21.84078981  energy(sigma->0) =      -21.84078981


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0129: real time      0.0129
    SETDIJ:  cpu time      0.1496: real time      0.1494
     EDDAV:  cpu time      0.1346: real time      0.1345
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0420: real time      0.0420
    MIXING:  cpu time      0.0207: real time      0.0206
    --------------------------------------------
      LOOP:  cpu time      0.3600: real time      0.3596

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.5987116E-05  (-0.3386137E-07)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9313779 magnetization 

 Broyden mixing:
  rms(total) = 0.86840E-04    rms(broyden)= 0.86840E-04
  rms(prec ) = 0.90489E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2660
  7.2222  5.8769  3.2273  3.2273  2.6157  2.1841  1.6029  1.6029  0.6434  1.1125
  1.0442  0.9532  0.9532  0.8385  0.8859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6291.92055781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98302945
  PAW double counting   =      2542.58980200    -2522.03478783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -349.72053730
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84079580 eV

  energy without entropy =      -21.84079580  energy(sigma->0) =      -21.84079580


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0127: real time      0.0127
    SETDIJ:  cpu time      0.1488: real time      0.1486
     EDDAV:  cpu time      0.1258: real time      0.1256
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0228: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time      0.3551: real time      0.3547

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.3496100E-05  (-0.1361025E-07)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9313764 magnetization 

 Broyden mixing:
  rms(total) = 0.53974E-04    rms(broyden)= 0.53974E-04
  rms(prec ) = 0.55525E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3310
  7.3971  7.3971  3.8786  2.9166  2.5252  2.2566  1.8887  1.6121  0.6434  1.0543
  1.0543  0.8399  0.8848  0.9979  0.9750  0.9750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6291.92673305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98301213
  PAW double counting   =      2542.63223027    -2522.07738857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -349.71417576
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84079930 eV

  energy without entropy =      -21.84079930  energy(sigma->0) =      -21.84079930


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0141: real time      0.0141
    SETDIJ:  cpu time      0.1521: real time      0.1518
     EDDAV:  cpu time      0.0990: real time      0.0988
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2653: real time      0.2649

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.5431048E-06  (-0.1738450E-08)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9313764 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.76237965
  Ewald energy   TEWEN  =      4676.55679246
  -Hartree energ DENC   =     -6291.92853467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98300245
  PAW double counting   =      2542.59952267    -2522.04463858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -349.71240739
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84079984 eV

  energy without entropy =      -21.84079984  energy(sigma->0) =      -21.84079984


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




 average (electrostatic) potential at core
  the test charge radii are     1.1533  0.9698
  (the norm of the test charge is              1.0000)
       1 -75.2351       2 -93.3468       3 -93.3468
 
 
 
 E-fermi :  -1.7780     XC(G=0):  -3.8123     alpha+bet : -4.0750

 val. band max:       -2.0615511090   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.4062616837   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      1.6552894253
 Fermi energy:        -1.7780006468

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.0942      2.00000
      2     -36.8918      2.00000
      3     -36.8918      2.00000
      4     -16.1535      2.00000
      5     -14.8377      2.00000
      6      -7.6809      2.00000
      7      -4.6802      2.00000
      8      -4.6802      2.00000
      9      -3.8295      2.00000
     10      -3.5743      2.00000
     11      -3.5743      2.00000
     12      -2.0616      2.00000
     13       0.6966      0.00000
     14       0.6966      0.00000
     15       0.9503      0.00000
     16       0.9503      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.0758      2.00000
      2     -36.9860      2.00000
      3     -36.9133      2.00000
      4     -15.7585      2.00000
      5     -14.6759      2.00000
      6      -7.2698      2.00000
      7      -5.4307      2.00000
      8      -4.9725      2.00000
      9      -4.2759      2.00000
     10      -4.1202      2.00000
     11      -3.1441      2.00000
     12      -2.3505      2.00000
     13       0.2453      0.00000
     14       0.5160      0.00000
     15       0.5646      0.00000
     16       1.2884      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.1701      2.00000
      2     -37.0387      2.00000
      3     -36.9560      2.00000
      4     -14.8422      2.00000
      5     -14.3071      2.00000
      6      -7.2951      2.00000
      7      -6.2319      2.00000
      8      -5.9704      2.00000
      9      -4.9117      2.00000
     10      -3.6857      2.00000
     11      -3.4389      2.00000
     12      -3.0291      2.00000
     13       0.1483      0.00000
     14       0.2793      0.00000
     15       1.3388      0.00000
     16       2.0276      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.2601      2.00000
      2     -37.0201      2.00000
      3     -36.9772      2.00000
      4     -14.2792      2.00000
      5     -14.0919      2.00000
      6      -7.8256      2.00000
      7      -6.8363      2.00000
      8      -6.1338      2.00000
      9      -5.2275      2.00000
     10      -3.9361      2.00000
     11      -3.0473      2.00000
     12      -2.6947      2.00000
     13       0.1721      0.00000
     14       0.6865      0.00000
     15       1.8204      0.00000
     16       2.2508      0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -37.1073      2.00000
      2     -37.0480      2.00000
      3     -36.9632      2.00000
      4     -15.0947      2.00000
      5     -14.4030      2.00000
      6      -6.9865      2.00000
      7      -5.8920      2.00000
      8      -5.7266      2.00000
      9      -5.2439      2.00000
     10      -4.0345      2.00000
     11      -3.1092      2.00000
     12      -2.8510      2.00000
     13      -0.1187      0.00000
     14       0.4120      0.00000
     15       0.6151      0.00000
     16       2.1133      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -37.2142      2.00000
      2     -37.0250      2.00000
      3     -37.0201      2.00000
      4     -14.3001      2.00000
      5     -14.0758      2.00000
      6      -7.3629      2.00000
      7      -6.9405      2.00000
      8      -5.8994      2.00000
      9      -5.2630      2.00000
     10      -4.4231      2.00000
     11      -3.7742      2.00000
     12      -2.5633      2.00000
     13       0.1469      0.00000
     14       0.7235      0.00000
     15       1.2913      0.00000
     16       2.3775      0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -37.1695      2.00000
      2     -37.1270      2.00000
      3     -37.0108      2.00000
      4     -14.0125      2.00000
      5     -13.9333      2.00000
      6      -7.4586      2.00000
      7      -6.6440      2.00000
      8      -6.1238      2.00000
      9      -5.6313      2.00000
     10      -4.9282      2.00000
     11      -4.2208      2.00000
     12      -2.0823      2.00000
     13      -0.4063      0.00000
     14       1.0108      0.00000
     15       1.4824      0.00000
     16       2.8119      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
-28.195  -0.000   0.000   9.806   0.000  -0.000   0.000   0.000
 -0.000 -28.172  -0.000   0.000   9.796   0.000  -0.000  -0.000
  0.000  -0.000 -28.195  -0.000   0.000   9.806  -0.009  -0.000
  9.806   0.000  -0.000   3.570  -0.000   0.000  -0.000  -0.000
  0.000   9.796   0.000  -0.000   3.572  -0.000   0.000   0.000
 -0.000   0.000   9.806   0.000  -0.000   3.570   0.004   0.000
  0.000  -0.000  -0.009  -0.000   0.000   0.004  -3.953  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -3.948
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.009  -0.000   0.000   0.004   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.009  -0.000   0.000   0.004  -4.105  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -4.099
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.009  -0.000   0.000   0.004   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:            1
  1.990   0.000   0.000  -0.026  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.055   0.000   0.000   0.000   0.000   0.053
  0.000   1.990  -0.000   0.000  -0.027   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   1.990  -0.000   0.000  -0.026  -0.055   0.000   0.000   0.000  -0.000   0.053  -0.000  -0.000   0.000   0.000
 -0.026  -0.000  -0.000   0.282   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.333   0.000   0.000   0.000   0.000   0.393
  0.000  -0.027  -0.000  -0.000   0.342   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.026   0.000   0.000   0.282  -0.333   0.000   0.000   0.000  -0.000   0.393   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.055  -0.000   0.000  -0.333   2.568   0.000  -0.000   0.000  -0.000  -3.068   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   4.012   0.000   0.000  -0.000  -0.000  -5.158   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   1.774   0.000   0.000   0.000   0.000  -1.956  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   4.012  -0.000   0.000  -0.000  -0.000  -5.158  -0.000
 -0.055   0.000  -0.000  -0.333   0.000  -0.000  -0.000   0.000   0.000  -0.000   2.568   0.000   0.000  -0.000   0.000  -3.068
  0.000  -0.000   0.053   0.000   0.000   0.393  -3.068   0.000   0.000   0.000   0.000   4.432   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -5.158  -0.000  -0.000   0.000   0.000   7.073   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -1.956  -0.000  -0.000  -0.000  -0.000   3.082   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -5.158   0.000   0.000   0.000   0.000   7.073  -0.000
  0.053   0.000   0.000   0.393   0.000   0.000   0.000   0.000  -0.000   0.000  -3.068  -0.000   0.000   0.000  -0.000   4.432
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.056   0.000  -0.000  -0.000  -0.000   0.171   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.008   0.000  -0.000  -0.000   0.000   0.011  -0.000   0.000


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


    CHARGE:  cpu time      0.0556: real time      0.0556
    FORLOC:  cpu time      0.0048: real time      0.0049
    FORNL :  cpu time      0.1343: real time      0.1341
    STRESS:  cpu time      0.4464: real time      0.4459
    FORCOR:  cpu time      0.0155: real time      0.0155
    FORHAR:  cpu time      0.0044: real time      0.0044
    MIXING:  cpu time      0.0207: real time      0.0207
    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    22.76238    22.76238    22.76238
  Ewald    5816.38986  5816.38985 -6956.22333    -0.00001     0.00000     0.00000
  Hartree  6137.23545  6137.23545 -5982.54154     0.00000    -0.00000    -0.00000
  E(xc)     -97.08095   -97.08095   -97.36288    -0.00000    -0.00000    -0.00000
  Local  -12358.46285-12358.46287 12526.68176    -0.00001    -0.00000    -0.00000
  n-local   153.48181   153.05994   159.72506    -4.45744     0.00000     0.00000
  augment    28.40982    28.40983    27.05303     0.00001    -0.00000    -0.00000
  Kinetic   296.14643   298.75995   299.95479    -7.71413     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02223    -0.02223     0.04928    -0.00000     0.00000     0.00000
  in kB      -0.20294    -0.20294     0.44987    -0.00000     0.00000     0.00000
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      175.49
      direct lattice vectors                 reciprocal lattice vectors
     3.183056290  0.000000076  0.000000000     0.314163463  0.181382350 -0.000000000
    -1.591528080  2.756607647  0.000000000    -0.000000009  0.362764715  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000 -0.000000000  0.050000000

  length of vectors
     3.183056290  3.183056290 20.000000000     0.362764715  0.362764715  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.777E-05 0.551E-05 0.468E-05   0.112E-04 -.604E-05 -.358E-06   -.347E-16 0.555E-16 0.000E+00   0.663E-11 0.568E-13 -.984E-09
   0.723E-05 0.942E-06 -.823E+03   -.527E-05 0.348E-05 0.828E+03   -.208E-16 -.173E-16 -.471E+01   -.124E-10 0.558E-11 0.805E-04
   0.156E-05 -.724E-05 0.823E+03   -.590E-05 0.256E-05 -.828E+03   0.694E-17 -.104E-16 0.471E+01   -.113E-10 0.730E-11 -.805E-04
 -----------------------------------------------------------------------------------------------
   0.102E-05 -.786E-06 0.454E-05   -.212E-13 -.412E-13 0.114E-12   -.486E-16 0.278E-16 0.000E+00   -.171E-10 0.129E-10 -.171E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59153      2.75661     10.00000        -0.000000      0.000000      0.000000
      1.59153      0.91887     11.55968         0.000000     -0.000000      0.021711
      1.59153      0.91887      8.44032         0.000000      0.000000     -0.021711
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001      0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -21.84079984 eV

  energy  without entropy=      -21.84079984  energy(sigma->0) =      -21.84079984
 


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


    POTLOK:  cpu time      0.1656: real time      0.1654


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


     LOOP+:  cpu time      8.8480: real time      8.8397
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   120514. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      10712. kBytes
   fftplans                                :      25228. kBytes
   grid                                    :      45167. kBytes
   one-center                              :         46. kBytes
   wavefun                                 :       9361. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       11.023
                            User time (sec):        9.493
                          System time (sec):        1.530
                         Elapsed time (sec):       11.514
  
                   Maximum memory used (kb):     1590432.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       331826
                          Major page faults:            0
                 Voluntary context switches:         4818
