 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-15
   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  0.604-   1 2.41   1 2.41   1 2.41
   3  0.667  0.333  0.396-   1 2.41   1 2.41   1 2.41
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     3.1830562897
 C/A-ratio  =     4.7124520068
  
  Lattice vectors:
  
 A1 = (   3.1830562897,   0.0000000761,   0.0000000000)
 A2 = (  -1.5915280796,   2.7566076467,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  15.0000000000)


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 :     131.6166

  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 15.000000000     0.000000000 -0.000000000  0.066666667

  length of vectors
     3.183056290  3.183056290 15.000000000     0.362764715  0.362764715  0.066666667

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.999999999  0.500000000
     0.666666663  0.333333331  0.603978688
     0.666666670  0.333333337  0.396021312

  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  0.066666667     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.060460786  0.060460786  0.066666667

  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 =  69120
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  28024
   dimension x,y,z NGX =    24 NGY =   24 NGZ =  120
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=  240
   support grid    NGXF=    48 NGYF=   48 NGZF=  240
   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-15                             
 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 28.68*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.               =      43.87       296.06
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.928343  1.754314 11.725779  0.861820
  Thomas-Fermi vector in A             =   2.054509
 
 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 :      131.62
      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 15.000000000     0.000000000 -0.000000000  0.066666667

  length of vectors
     3.183056290  3.183056290 15.000000000     0.362764715  0.362764715  0.066666667


 
 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  0.60397869
   0.66666667  0.33333334  0.39602131
 
 position of ions in cartesian coordinates  (Angst):
   1.59152821  2.75660772  7.50000000
   1.59152816  0.91886926  9.05968032
   1.59152817  0.91886928  5.94031968
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    3801
 k-point     2 :   0.1667 0.0000 0.0000  plane waves:    3843
 k-point     3 :   0.3333 0.0000 0.0000  plane waves:    3858
 k-point     4 :   0.5000 0.0000 0.0000  plane waves:    3868
 k-point     5 :   0.1667 0.1667 0.0000  plane waves:    3846
 k-point     6 :   0.3333 0.1667 0.0000  plane waves:    3869
 k-point     7 :   0.3333 0.3333 0.0000  plane waves:    3882

 maximum and minimum number of plane-waves per node :      3882     3801

 maximum number of plane-waves:      3882
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=   28
   IXMIN=   -6   IYMIN=   -6   IZMIN=  -28


 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    97963. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8012. kBytes
   fftplans                                :      18964. kBytes
   grid                                    :      33924. kBytes
   one-center                              :         46. kBytes
   wavefun                                 :       7017. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 57
  (NGX  = 48   NGY  = 48   NGZ  =240)
  gives a total of   9633 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=   0.348
 Maximum number of real-space cells   5x   5x   1
 Maximum number of reciprocal cells   2x   2x   7

    FEWALD:  cpu time      0.0019: real time      0.0019


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




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


    POTLOK:  cpu time      0.0497: real time      0.0500
    SETDIJ:  cpu time      0.1822: real time      0.1821
     EDDAV:  cpu time      0.4015: real time      0.4011
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.6336: real time      0.6334

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.1847331E+03  (-0.1224691E+04)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3978.65254929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32125500
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00470158
  eigenvalues    EBANDS =      -114.87472548
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       184.73305440 eV

  energy without entropy =      184.73775598  energy(sigma->0) =      184.73540519


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




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


     EDDAV:  cpu time      0.1716: real time      0.1741
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1717: real time      0.1743

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.1941055E+03  (-0.1918868E+03)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3978.65254929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32125500
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -308.98491473
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.37243327 eV

  energy without entropy =       -9.37243327  energy(sigma->0) =       -9.37243327


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




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


     EDDAV:  cpu time      0.1873: real time      0.1872
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1874: real time      0.1873

 eigenvalue-minimisations  :   328
 total energy-change (2. order) :-0.1377039E+02  (-0.1372553E+02)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3978.65254929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32125500
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -322.75530294
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.14282148 eV

  energy without entropy =      -23.14282148  energy(sigma->0) =      -23.14282148


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




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


     EDDAV:  cpu time      0.1615: real time      0.1614
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1616: real time      0.1615

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.2433482E+00  (-0.2432989E+00)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3978.65254929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32125500
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -322.99865119
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.38616972 eV

  energy without entropy =      -23.38616972  energy(sigma->0) =      -23.38616972


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




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


     EDDAV:  cpu time      0.1860: real time      0.1859
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0448: real time      0.0447
    MIXING:  cpu time      0.0151: real time      0.0151
    --------------------------------------------
      LOOP:  cpu time      0.2460: real time      0.2458

 eigenvalue-minimisations  :   328
 total energy-change (2. order) :-0.6346019E-02  (-0.6345884E-02)
 number of electron      24.0000006 magnetization 
 augmentation part        2.4759694 magnetization 

 Broyden mixing:
  rms(total) = 0.24469E+01    rms(broyden)= 0.24469E+01
  rms(prec ) = 0.25006E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3978.65254929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32125500
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -323.00499720
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.39251574 eV

  energy without entropy =      -23.39251574  energy(sigma->0) =      -23.39251574


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




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


    POTLOK:  cpu time      0.0108: real time      0.0108
    SETDIJ:  cpu time      0.1544: real time      0.1542
     EDDAV:  cpu time      0.1490: real time      0.1488
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0344: real time      0.0344
    MIXING:  cpu time      0.0150: real time      0.0149
    --------------------------------------------
      LOOP:  cpu time      0.3635: real time      0.3632

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.1133102E+01  (-0.1424353E+01)
 number of electron      24.0000006 magnetization 
 augmentation part        3.1338229 magnetization 

 Broyden mixing:
  rms(total) = 0.89345E+00    rms(broyden)= 0.89345E+00
  rms(prec ) = 0.95165E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1021
  1.1021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3956.21391876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.84152876
  PAW double counting   =      1845.34621662    -1823.16171277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -340.59151518
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.25941353 eV

  energy without entropy =      -22.25941353  energy(sigma->0) =      -22.25941353


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




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


    POTLOK:  cpu time      0.0106: real time      0.0106
    SETDIJ:  cpu time      0.1528: real time      0.1527
     EDDAV:  cpu time      0.1488: real time      0.1487
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0343: real time      0.0343
    MIXING:  cpu time      0.0150: real time      0.0150
    --------------------------------------------
      LOOP:  cpu time      0.3617: real time      0.3612

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.2172710E+00  (-0.6511862E+00)
 number of electron      24.0000006 magnetization 
 augmentation part        2.7624322 magnetization 

 Broyden mixing:
  rms(total) = 0.62762E+00    rms(broyden)= 0.62762E+00
  rms(prec ) = 0.66274E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2584
  1.8731  0.6437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3975.50460827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.00330497
  PAW double counting   =      2147.63852168    -2125.52608616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -321.17326256
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.04214255 eV

  energy without entropy =      -22.04214255  energy(sigma->0) =      -22.04214255


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




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


    POTLOK:  cpu time      0.0107: real time      0.0107
    SETDIJ:  cpu time      0.1528: real time      0.1527
     EDDAV:  cpu time      0.1495: real time      0.1493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0341: real time      0.0340
    MIXING:  cpu time      0.0151: real time      0.0151
    --------------------------------------------
      LOOP:  cpu time      0.3623: real time      0.3619

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.1974408E+00  (-0.1270110E+00)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9353856 magnetization 

 Broyden mixing:
  rms(total) = 0.14318E+00    rms(broyden)= 0.14318E+00
  rms(prec ) = 0.14606E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3427
  2.4020  1.0248  0.6014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3969.34384577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.89335704
  PAW double counting   =      2419.52903898    -2398.72023271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -325.72300712
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84470179 eV

  energy without entropy =      -21.84470179  energy(sigma->0) =      -21.84470179


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




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


    POTLOK:  cpu time      0.0106: real time      0.0106
    SETDIJ:  cpu time      0.1527: real time      0.1526
     EDDAV:  cpu time      0.1644: real time      0.1642
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0341: real time      0.0342
    MIXING:  cpu time      0.0150: real time      0.0150
    --------------------------------------------
      LOOP:  cpu time      0.3770: real time      0.3766

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.5020433E-03  (-0.4343575E-02)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9522818 magnetization 

 Broyden mixing:
  rms(total) = 0.69405E-01    rms(broyden)= 0.69405E-01
  rms(prec ) = 0.74544E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3965
  2.4956  1.6175  0.8382  0.6346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3970.79430094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.91676289
  PAW double counting   =      2543.21782403    -2522.75116340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -323.95431419
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84520383 eV

  energy without entropy =      -21.84520383  energy(sigma->0) =      -21.84520383


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




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


    POTLOK:  cpu time      0.0105: real time      0.0105
    SETDIJ:  cpu time      0.1524: real time      0.1523
     EDDAV:  cpu time      0.1598: real time      0.1597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0348: real time      0.0348
    MIXING:  cpu time      0.0153: real time      0.0153
    --------------------------------------------
      LOOP:  cpu time      0.3730: real time      0.3727

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.3371871E-02  (-0.2041433E-02)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9275390 magnetization 

 Broyden mixing:
  rms(total) = 0.82499E-02    rms(broyden)= 0.82499E-02
  rms(prec ) = 0.12061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3660
  2.5908  1.8121  1.0150  0.6408  0.7711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3972.62335342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.95760195
  PAW double counting   =      2550.89449788    -2530.35586858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -322.23469757
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84183196 eV

  energy without entropy =      -21.84183196  energy(sigma->0) =      -21.84183196


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




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


    POTLOK:  cpu time      0.0106: real time      0.0106
    SETDIJ:  cpu time      0.1544: real time      0.1542
     EDDAV:  cpu time      0.1567: real time      0.1566
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0343: real time      0.0342
    MIXING:  cpu time      0.0158: real time      0.0158
    --------------------------------------------
      LOOP:  cpu time      0.3720: real time      0.3715

 eigenvalue-minimisations  :   264
 total energy-change (2. order) : 0.3457102E-03  (-0.9595398E-04)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9309126 magnetization 

 Broyden mixing:
  rms(total) = 0.54369E-02    rms(broyden)= 0.54369E-02
  rms(prec ) = 0.89413E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3514
  2.2470  2.2470  1.3153  0.6376  0.8309  0.8309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3973.16709547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.96442991
  PAW double counting   =      2551.77513587    -2531.23562880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -321.69831555
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84148625 eV

  energy without entropy =      -21.84148625  energy(sigma->0) =      -21.84148625


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




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


    POTLOK:  cpu time      0.0105: real time      0.0105
    SETDIJ:  cpu time      0.1519: real time      0.1518
     EDDAV:  cpu time      0.1591: real time      0.1589
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0344: real time      0.0343
    MIXING:  cpu time      0.0158: real time      0.0157
    --------------------------------------------
      LOOP:  cpu time      0.3717: real time      0.3713

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.2026792E-03  (-0.1912706E-04)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9312716 magnetization 

 Broyden mixing:
  rms(total) = 0.22716E-02    rms(broyden)= 0.22716E-02
  rms(prec ) = 0.58913E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4622
  2.7493  2.3612  1.5575  0.6393  1.1130  0.9076  0.9076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3973.75476068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.96833102
  PAW double counting   =      2543.21362244    -2522.65481796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -321.13364619
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84128357 eV

  energy without entropy =      -21.84128357  energy(sigma->0) =      -21.84128357


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




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


    POTLOK:  cpu time      0.0106: real time      0.0106
    SETDIJ:  cpu time      0.1522: real time      0.1522
     EDDAV:  cpu time      0.1592: real time      0.1590
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.0160: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time      0.3730: real time      0.3727

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.2707345E-03  (-0.3580725E-04)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9322908 magnetization 

 Broyden mixing:
  rms(total) = 0.41712E-02    rms(broyden)= 0.41712E-02
  rms(prec ) = 0.50975E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5537
  2.8383  2.5420  2.0553  1.5887  0.6398  0.8317  1.0218  0.9117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3974.93956125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.97915001
  PAW double counting   =      2544.46745249    -2523.91467381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -319.95336807
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84101284 eV

  energy without entropy =      -21.84101284  energy(sigma->0) =      -21.84101284


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




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


    POTLOK:  cpu time      0.0108: real time      0.0107
    SETDIJ:  cpu time      0.1520: real time      0.1519
     EDDAV:  cpu time      0.1616: real time      0.1615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0347: real time      0.0347
    MIXING:  cpu time      0.0160: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time      0.3752: real time      0.3748

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1256445E-03  (-0.8392119E-05)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9309945 magnetization 

 Broyden mixing:
  rms(total) = 0.17094E-02    rms(broyden)= 0.17094E-02
  rms(prec ) = 0.22666E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7177
  4.3452  2.3147  2.3147  1.6682  1.3733  0.6398  0.8319  1.0452  0.9267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3975.53471053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98232530
  PAW double counting   =      2541.94930511    -2521.39144623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -319.36659993
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84113848 eV

  energy without entropy =      -21.84113848  energy(sigma->0) =      -21.84113848


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




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


    POTLOK:  cpu time      0.0105: real time      0.0105
    SETDIJ:  cpu time      0.1522: real time      0.1520
     EDDAV:  cpu time      0.1511: real time      0.1511
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0340: real time      0.0340
    MIXING:  cpu time      0.0167: real time      0.0167
    --------------------------------------------
      LOOP:  cpu time      0.3648: real time      0.3644

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.8665013E-04  (-0.1979524E-05)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9314182 magnetization 

 Broyden mixing:
  rms(total) = 0.13356E-02    rms(broyden)= 0.13356E-02
  rms(prec ) = 0.15370E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8625
  5.5225  2.9353  2.2377  1.7377  1.7377  0.6398  0.8430  1.0241  1.0241  0.9229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3975.84644189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98355174
  PAW double counting   =      2542.03916854    -2521.48344850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -319.05404281
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84122513 eV

  energy without entropy =      -21.84122513  energy(sigma->0) =      -21.84122513


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




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


    POTLOK:  cpu time      0.0106: real time      0.0106
    SETDIJ:  cpu time      0.1529: real time      0.1528
     EDDAV:  cpu time      0.1588: real time      0.1586
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0344: real time      0.0343
    MIXING:  cpu time      0.0163: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time      0.3730: real time      0.3726

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1033727E-03  (-0.5937526E-06)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9311966 magnetization 

 Broyden mixing:
  rms(total) = 0.59612E-03    rms(broyden)= 0.59612E-03
  rms(prec ) = 0.73306E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0308
  6.9149  3.2498  2.5528  2.1457  1.5577  1.5577  0.6398  0.9791  0.9791  0.9269
  0.8353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3975.99547528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98328596
  PAW double counting   =      2542.22599647    -2521.67089138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -318.90423207
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84132850 eV

  energy without entropy =      -21.84132850  energy(sigma->0) =      -21.84132850


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




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


    POTLOK:  cpu time      0.0168: real time      0.0168
    SETDIJ:  cpu time      0.1530: real time      0.1529
     EDDAV:  cpu time      0.1283: real time      0.1283
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0396: real time      0.0395
    MIXING:  cpu time      0.0167: real time      0.0166
    --------------------------------------------
      LOOP:  cpu time      0.3546: real time      0.3541

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.5992767E-04  (-0.4123075E-06)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9314161 magnetization 

 Broyden mixing:
  rms(total) = 0.27420E-03    rms(broyden)= 0.27420E-03
  rms(prec ) = 0.29684E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1722
  7.9548  4.1097  2.6680  2.2793  1.8655  1.6392  0.6398  0.8340  1.1601  0.9539
  0.9539  1.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3976.01286265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98303762
  PAW double counting   =      2542.77043035    -2522.21635069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -318.88563085
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84138843 eV

  energy without entropy =      -21.84138843  energy(sigma->0) =      -21.84138843


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




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


    POTLOK:  cpu time      0.0102: real time      0.0103
    SETDIJ:  cpu time      0.1526: real time      0.1524
     EDDAV:  cpu time      0.1255: real time      0.1254
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0338: real time      0.0338
    MIXING:  cpu time      0.0169: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time      0.3392: real time      0.3389

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1890320E-04  (-0.8566003E-07)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9314117 magnetization 

 Broyden mixing:
  rms(total) = 0.24275E-03    rms(broyden)= 0.24275E-03
  rms(prec ) = 0.24635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2523
  8.5023  4.6760  2.9397  2.5383  2.1840  1.5192  1.5192  0.6398  1.0750  0.9736
  0.9736  0.8410  0.8978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3976.01742462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98298660
  PAW double counting   =      2542.69162249    -2522.13689536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -318.88168423
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84140733 eV

  energy without entropy =      -21.84140733  energy(sigma->0) =      -21.84140733


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




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


    POTLOK:  cpu time      0.0105: real time      0.0105
    SETDIJ:  cpu time      0.1531: real time      0.1529
     EDDAV:  cpu time      0.1078: real time      0.1077
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0341: real time      0.0341
    MIXING:  cpu time      0.0176: real time      0.0175
    --------------------------------------------
      LOOP:  cpu time      0.3232: real time      0.3228

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.3788086E-05  (-0.2036275E-07)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9314156 magnetization 

 Broyden mixing:
  rms(total) = 0.75799E-04    rms(broyden)= 0.75799E-04
  rms(prec ) = 0.79604E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2184
  8.6386  4.7540  2.9461  2.5910  2.2160  1.8422  1.6277  0.6398  0.8376  1.0696
  1.0696  0.8963  0.9645  0.9645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3976.01607952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98298283
  PAW double counting   =      2542.57620291    -2522.02118841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -318.88331672
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84141112 eV

  energy without entropy =      -21.84141112  energy(sigma->0) =      -21.84141112


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




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


    POTLOK:  cpu time      0.0104: real time      0.0104
    SETDIJ:  cpu time      0.1524: real time      0.1522
     EDDAV:  cpu time      0.0900: real time      0.0901
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2529: real time      0.2528

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.3121268E-06  (-0.2659896E-08)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9314156 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.34983954
  Ewald energy   TEWEN  =      2322.22706468
  -Hartree energ DENC   =     -3976.01602047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98300418
  PAW double counting   =      2542.58708734    -2522.03212263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -318.88334765
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84141143 eV

  energy without entropy =      -21.84141143  energy(sigma->0) =      -21.84141143


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




 average (electrostatic) potential at core
  the test charge radii are     1.1533  0.9698
  (the norm of the test charge is              1.0000)
       1 -73.9506       2 -92.0622       3 -92.0622
 
 
 
 E-fermi :  -0.4935     XC(G=0):  -5.0716     alpha+bet : -5.4333

 val. band max:       -0.7770328656   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.8782842888   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      1.6553171544
 Fermi energy:        -0.4934521362

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -35.8097      2.00000
      2     -35.6073      2.00000
      3     -35.6073      2.00000
      4     -14.8690      2.00000
      5     -13.5532      2.00000
      6      -6.3963      2.00000
      7      -3.3956      2.00000
      8      -3.3956      2.00000
      9      -2.5450      2.00000
     10      -2.2897      2.00000
     11      -2.2897      2.00000
     12      -0.7770      2.00000
     13       1.9812      0.00000
     14       1.9812      0.00000
     15       2.2349      0.00000
     16       2.2349      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -35.7913      2.00000
      2     -35.7015      2.00000
      3     -35.6288      2.00000
      4     -14.4739      2.00000
      5     -13.3913      2.00000
      6      -5.9853      2.00000
      7      -4.1462      2.00000
      8      -3.6879      2.00000
      9      -2.9913      2.00000
     10      -2.8356      2.00000
     11      -1.8595      2.00000
     12      -1.0659      2.00000
     13       1.5297      0.00000
     14       1.8006      0.00000
     15       1.8492      0.00000
     16       2.5729      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -35.8856      2.00000
      2     -35.7542      2.00000
      3     -35.6715      2.00000
      4     -13.5576      2.00000
      5     -13.0226      2.00000
      6      -6.0106      2.00000
      7      -4.9473      2.00000
      8      -4.6858      2.00000
      9      -3.6271      2.00000
     10      -2.4012      2.00000
     11      -2.1544      2.00000
     12      -1.7445      2.00000
     13       1.4329      0.00000
     14       1.5638      0.00000
     15       2.6234      0.00000
     16       3.3122      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -35.9756      2.00000
      2     -35.7355      2.00000
      3     -35.6927      2.00000
      4     -12.9946      2.00000
      5     -12.8074      2.00000
      6      -6.5411      2.00000
      7      -5.5518      2.00000
      8      -4.8493      2.00000
      9      -3.9429      2.00000
     10      -2.6516      2.00000
     11      -1.7627      2.00000
     12      -1.4102      2.00000
     13       1.4567      0.00000
     14       1.9710      0.00000
     15       3.1049      0.00000
     16       3.5354      0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -35.8228      2.00000
      2     -35.7635      2.00000
      3     -35.6786      2.00000
      4     -13.8101      2.00000
      5     -13.1184      2.00000
      6      -5.7019      2.00000
      7      -4.6074      2.00000
      8      -4.4421      2.00000
      9      -3.9594      2.00000
     10      -2.7500      2.00000
     11      -1.8247      2.00000
     12      -1.5665      2.00000
     13       1.1659      0.00000
     14       1.6965      0.00000
     15       1.8997      0.00000
     16       3.3979      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -35.9297      2.00000
      2     -35.7404      2.00000
      3     -35.7356      2.00000
      4     -13.0155      2.00000
      5     -12.7913      2.00000
      6      -6.0784      2.00000
      7      -5.6560      2.00000
      8      -4.6149      2.00000
      9      -3.9785      2.00000
     10      -3.1386      2.00000
     11      -2.4897      2.00000
     12      -1.2787      2.00000
     13       1.4315      0.00000
     14       2.0081      0.00000
     15       2.5758      0.00000
     16       3.6620      0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -35.8849      2.00000
      2     -35.8425      2.00000
      3     -35.7263      2.00000
      4     -12.7280      2.00000
      5     -12.6488      2.00000
      6      -6.1741      2.00000
      7      -5.3594      2.00000
      8      -4.8393      2.00000
      9      -4.3467      2.00000
     10      -3.6436      2.00000
     11      -2.9362      2.00000
     12      -0.7978      2.00000
     13       0.8783      0.00000
     14       2.2953      0.00000
     15       2.7669      0.00000
     16       4.0965      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
-27.464  -0.000   0.000   9.377   0.000  -0.000   0.000   0.000
 -0.000 -27.442  -0.000   0.000   9.367   0.000  -0.000  -0.000
  0.000  -0.000 -27.464  -0.000   0.000   9.377  -0.009  -0.000
  9.377   0.000  -0.000   3.709  -0.000   0.000  -0.000  -0.000
  0.000   9.367   0.000  -0.000   3.711  -0.000   0.000   0.000
 -0.000   0.000   9.377   0.000  -0.000   3.709   0.004   0.000
  0.000  -0.000  -0.009  -0.000   0.000   0.004  -3.610  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -3.604
  0.000   0.000  -0.000  -0.000  -0.000   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  -3.764  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -3.758
  0.000   0.000  -0.000  -0.000  -0.000   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   3.081   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      0.0505: real time      0.0504
    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.1203: real time      0.1202
    STRESS:  cpu time      0.3803: real time      0.3799
    FORCOR:  cpu time      0.0123: real time      0.0123
    FORHAR:  cpu time      0.0035: real time      0.0035
    MIXING:  cpu time      0.0172: real time      0.0172
    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    30.34984    30.34984    30.34984
  Ewald    3462.06059  3462.06058 -4601.89338    -0.00001     0.00000     0.00000
  Hartree  3821.32157  3821.32157 -3666.62735     0.00000    -0.00000    -0.00000
  E(xc)     -97.08095   -97.08096   -97.36289    -0.00000    -0.00000    -0.00000
  Local   -7695.80687 -7695.80689  7848.84982    -0.00001    -0.00000    -0.00000
  n-local   153.48113   153.05957   159.72477    -4.45756    -0.00000     0.00000
  augment    28.40997    28.40999    27.05315     0.00001    -0.00000    -0.00000
  Kinetic   296.14629   298.75977   299.95473    -7.71408     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02248    -0.02248     0.04869    -0.00000    -0.00000     0.00000
  in kB      -0.27368    -0.27368     0.59275    -0.00000    -0.00000     0.00000
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      131.62
      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 15.000000000     0.000000000 -0.000000000  0.066666667

  length of vectors
     3.183056290  3.183056290 15.000000000     0.362764715  0.362764715  0.066666667


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.778E-05 0.551E-05 0.435E-05   0.112E-04 -.604E-05 -.154E-06   -.208E-16 0.000E+00 0.000E+00   0.363E-10 -.212E-10 -.690E-08
   0.722E-05 0.946E-06 -.746E+03   -.527E-05 0.348E-05 0.750E+03   -.156E-16 0.000E+00 -.471E+01   0.686E-11 0.214E-11 -.461E-04
   0.156E-05 -.723E-05 0.746E+03   -.590E-05 0.256E-05 -.750E+03   0.867E-17 0.347E-17 0.471E+01   0.467E-12 -.715E-11 0.461E-04
 -----------------------------------------------------------------------------------------------
   0.100E-05 -.775E-06 0.429E-05   0.512E-14 0.217E-13 0.000E+00   -.278E-16 0.347E-17 0.000E+00   0.436E-10 -.262E-10 -.128E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59153      2.75661      7.50000        -0.000000     -0.000000      0.000000
      1.59153      0.91887      9.05968         0.000000      0.000000      0.021714
      1.59153      0.91887      5.94032        -0.000000      0.000000     -0.021714
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001      0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -21.84141143 eV

  energy  without entropy=      -21.84141143  energy(sigma->0) =      -21.84141143
 


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


    POTLOK:  cpu time      0.1680: real time      0.1680


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


     LOOP+:  cpu time      7.6694: real time      7.6659
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    97963. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8012. kBytes
   fftplans                                :      18964. kBytes
   grid                                    :      33924. kBytes
   one-center                              :         46. kBytes
   wavefun                                 :       7017. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        9.806
                            User time (sec):        8.150
                          System time (sec):        1.656
                         Elapsed time (sec):       10.219
  
                   Maximum memory used (kb):     1569028.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       353053
                          Major page faults:           12
                 Voluntary context switches:         5502
