 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-25
   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  0.562-   1 2.41   1 2.41   1 2.41
   3  0.667  0.333  0.438-   1 2.41   1 2.41   1 2.41
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     3.1830562897
 C/A-ratio  =     7.8540866780
  
  Lattice vectors:
  
 A1 = (   3.1830562897,   0.0000000761,   0.0000000000)
 A2 = (  -1.5915280796,   2.7566076467,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  25.0000000000)


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 :     219.3609

  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 25.000000000     0.000000000 -0.000000000  0.040000000

  length of vectors
     3.183056290  3.183056290 25.000000000     0.362764715  0.362764715  0.040000000

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.999999999  0.500000000
     0.666666663  0.333333331  0.562387213
     0.666666670  0.333333337  0.437612787

  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  0.040000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.060460786  0.060460786  0.040000000

  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 = 110592
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  26911
   dimension x,y,z NGX =    24 NGY =   24 NGZ =  192
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=  384
   support grid    NGXF=    48 NGYF=   48 NGZF=  384
   ions per type =               1   2
   NGX,Y,Z   is equivalent  to a cutoff of  12.53, 12.53, 12.77 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.07, 25.07, 25.54 a.u.

 SYSTEM =  vacuum2d-25                             
 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 47.81*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.               =      73.12       493.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.782995  1.479645  8.341469  0.613081
  Thomas-Fermi vector in A             =   1.886832
 
 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 :      219.36
      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 25.000000000     0.000000000 -0.000000000  0.040000000

  length of vectors
     3.183056290  3.183056290 25.000000000     0.362764715  0.362764715  0.040000000


 
 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  0.56238721
   0.66666667  0.33333334  0.43761279
 
 position of ions in cartesian coordinates  (Angst):
   1.59152821  2.75660772 12.50000000
   1.59152816  0.91886926 14.05968032
   1.59152817  0.91886928 10.94031968
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    6335
 k-point     2 :   0.1667 0.0000 0.0000  plane waves:    6389
 k-point     3 :   0.3333 0.0000 0.0000  plane waves:    6430
 k-point     4 :   0.5000 0.0000 0.0000  plane waves:    6448
 k-point     5 :   0.1667 0.1667 0.0000  plane waves:    6408
 k-point     6 :   0.3333 0.1667 0.0000  plane waves:    6445
 k-point     7 :   0.3333 0.3333 0.0000  plane waves:    6468

 maximum and minimum number of plane-waves per node :      6468     6335

 maximum number of plane-waves:      6468
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=   47
   IXMIN=   -6   IYMIN=   -6   IZMIN=  -47


 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   139452. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      13349. kBytes
   fftplans                                :      30244. kBytes
   grid                                    :      54162. kBytes
   one-center                              :         46. kBytes
   wavefun                                 :      11651. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 95
  (NGX  = 48   NGY  = 48   NGZ  =384)
  gives a total of  16055 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         25877 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.294
 Maximum number of real-space cells   5x   5x   1
 Maximum number of reciprocal cells   2x   2x  10

    FEWALD:  cpu time      0.0018: real time      0.0018


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




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


    POTLOK:  cpu time      0.0570: real time      0.0569
    SETDIJ:  cpu time      0.1542: real time      0.1543
     EDDAV:  cpu time      0.4410: real time      0.4412
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.6524: real time      0.6526

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.1704611E+03  (-0.1140350E+04)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8670.63058111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32123669
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00749085
  eigenvalues    EBANDS =      -181.84566272
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       170.46109238 eV

  energy without entropy =      170.46858323  energy(sigma->0) =      170.46483780


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




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


     EDDAV:  cpu time      0.2027: real time      0.2026
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2028: real time      0.2027

 eigenvalue-minimisations  :   304
 total energy-change (2. order) :-0.1767471E+03  (-0.1746942E+03)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8670.63058111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32123669
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -358.60028477
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.28603883 eV

  energy without entropy =       -6.28603883  energy(sigma->0) =       -6.28603883


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




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


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

 eigenvalue-minimisations  :   304
 total energy-change (2. order) :-0.1681093E+02  (-0.1676570E+02)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8670.63058111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32123669
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -375.41121038
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.09696443 eV

  energy without entropy =      -23.09696443  energy(sigma->0) =      -23.09696443


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




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


     EDDAV:  cpu time      0.2111: real time      0.2109
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2112: real time      0.2110

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.2871605E+00  (-0.2863534E+00)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8670.63058111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32123669
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -375.69837088
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.38412493 eV

  energy without entropy =      -23.38412493  energy(sigma->0) =      -23.38412493


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




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


     EDDAV:  cpu time      0.1877: real time      0.1876
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0645: real time      0.0644
    MIXING:  cpu time      0.0242: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time      0.2765: real time      0.2762

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.7445737E-02  (-0.7445262E-02)
 number of electron      24.0000002 magnetization 
 augmentation part        2.4757200 magnetization 

 Broyden mixing:
  rms(total) = 0.24469E+01    rms(broyden)= 0.24469E+01
  rms(prec ) = 0.24664E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8670.63058111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32123669
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -375.70581662
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.39157067 eV

  energy without entropy =      -23.39157067  energy(sigma->0) =      -23.39157067


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




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


    POTLOK:  cpu time      0.0141: real time      0.0141
    SETDIJ:  cpu time      0.1515: real time      0.1514
     EDDAV:  cpu time      0.1722: real time      0.1720
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0478: real time      0.0478
    MIXING:  cpu time      0.0209: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time      0.4066: real time      0.4062

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.1134525E+01  (-0.1423740E+01)
 number of electron      24.0000001 magnetization 
 augmentation part        3.1336172 magnetization 

 Broyden mixing:
  rms(total) = 0.89277E+00    rms(broyden)= 0.89277E+00
  rms(prec ) = 0.91411E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1024
  1.1024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8647.84483601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.84214832
  PAW double counting   =      1845.55924117    -1823.37475051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -393.63865138
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.25704600 eV

  energy without entropy =      -22.25704600  energy(sigma->0) =      -22.25704600


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




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


    POTLOK:  cpu time      0.0141: real time      0.0142
    SETDIJ:  cpu time      0.1519: real time      0.1519
     EDDAV:  cpu time      0.1730: real time      0.1728
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0479: real time      0.0478
    MIXING:  cpu time      0.0209: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time      0.4079: real time      0.4077

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.1924772E+00  (-0.6859340E+00)
 number of electron      24.0000001 magnetization 
 augmentation part        2.7526799 magnetization 

 Broyden mixing:
  rms(total) = 0.63307E+00    rms(broyden)= 0.63307E+00
  rms(prec ) = 0.64738E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2607
  1.8760  0.6455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8669.50220740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.00722964
  PAW double counting   =      2157.80926076    -2135.70046127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -371.87819299
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.06456884 eV

  energy without entropy =      -22.06456884  energy(sigma->0) =      -22.06456884


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




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


    POTLOK:  cpu time      0.0142: real time      0.0142
    SETDIJ:  cpu time      0.1516: real time      0.1514
     EDDAV:  cpu time      0.1721: real time      0.1719
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0480: real time      0.0480
    MIXING:  cpu time      0.0209: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time      0.4070: real time      0.4066

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.2208542E+00  (-0.1450606E+00)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9382990 magnetization 

 Broyden mixing:
  rms(total) = 0.14186E+00    rms(broyden)= 0.14186E+00
  rms(prec ) = 0.14305E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3517
  2.4167  1.0338  0.6045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8662.76955880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.89209901
  PAW double counting   =      2421.93629267    -2401.14058966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -376.96176030
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84371467 eV

  energy without entropy =      -21.84371467  energy(sigma->0) =      -21.84371467


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




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


    POTLOK:  cpu time      0.0140: real time      0.0141
    SETDIJ:  cpu time      0.1521: real time      0.1522
     EDDAV:  cpu time      0.1985: real time      0.1982
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0480: real time      0.0479
    MIXING:  cpu time      0.0209: real time      0.0209
    --------------------------------------------
      LOOP:  cpu time      0.4336: real time      0.4333

 eigenvalue-minimisations  :   296
 total energy-change (2. order) :-0.7637811E-03  (-0.4603452E-02)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9544459 magnetization 

 Broyden mixing:
  rms(total) = 0.73558E-01    rms(broyden)= 0.73558E-01
  rms(prec ) = 0.75692E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3892
  2.4941  1.5947  0.8296  0.6385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8664.69792759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.91598302
  PAW double counting   =      2545.39980388    -2524.94022618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -374.72191399
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84447845 eV

  energy without entropy =      -21.84447845  energy(sigma->0) =      -21.84447845


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




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


    POTLOK:  cpu time      0.0140: real time      0.0140
    SETDIJ:  cpu time      0.1520: real time      0.1518
     EDDAV:  cpu time      0.1803: real time      0.1802
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0475: real time      0.0475
    MIXING:  cpu time      0.0210: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time      0.4149: real time      0.4146

 eigenvalue-minimisations  :   264
 total energy-change (2. order) : 0.3859557E-02  (-0.2322714E-02)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9278611 magnetization 

 Broyden mixing:
  rms(total) = 0.81037E-02    rms(broyden)= 0.81036E-02
  rms(prec ) = 0.97515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3699
  2.5982  1.8279  1.0178  0.6468  0.7588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8666.85577727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.95594026
  PAW double counting   =      2551.38169841    -2530.84341307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -372.67886963
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84061890 eV

  energy without entropy =      -21.84061890  energy(sigma->0) =      -21.84061890


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




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


    POTLOK:  cpu time      0.0140: real time      0.0140
    SETDIJ:  cpu time      0.1524: real time      0.1524
     EDDAV:  cpu time      0.1805: real time      0.1803
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0213: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time      0.4137: real time      0.4135

 eigenvalue-minimisations  :   264
 total energy-change (2. order) : 0.3342888E-03  (-0.9411020E-04)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9305823 magnetization 

 Broyden mixing:
  rms(total) = 0.56372E-02    rms(broyden)= 0.56372E-02
  rms(prec ) = 0.71428E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3603
  2.2831  2.2831  1.2998  0.6412  0.8273  0.8273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8667.62672609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.96402753
  PAW double counting   =      2552.51815237    -2531.97743346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -371.91810737
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84028461 eV

  energy without entropy =      -21.84028461  energy(sigma->0) =      -21.84028461


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




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


    POTLOK:  cpu time      0.0141: real time      0.0141
    SETDIJ:  cpu time      0.1524: real time      0.1522
     EDDAV:  cpu time      0.1872: real time      0.1871
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0221: real time      0.0221
    --------------------------------------------
      LOOP:  cpu time      0.4204: real time      0.4200

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.1413973E-03  (-0.1760790E-04)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9306719 magnetization 

 Broyden mixing:
  rms(total) = 0.29373E-02    rms(broyden)= 0.29373E-02
  rms(prec ) = 0.44870E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4613
  2.7883  2.2985  1.5591  0.6437  1.1290  0.9053  0.9053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8668.35167169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.96817443
  PAW double counting   =      2543.74058760    -2523.18011745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -371.21691850
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84014321 eV

  energy without entropy =      -21.84014321  energy(sigma->0) =      -21.84014321


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




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


    POTLOK:  cpu time      0.0141: real time      0.0140
    SETDIJ:  cpu time      0.1521: real time      0.1519
     EDDAV:  cpu time      0.1792: real time      0.1794
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0223: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time      0.4130: real time      0.4128

 eigenvalue-minimisations  :   264
 total energy-change (2. order) : 0.1368539E-03  (-0.3459094E-04)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9322647 magnetization 

 Broyden mixing:
  rms(total) = 0.42508E-02    rms(broyden)= 0.42508E-02
  rms(prec ) = 0.47037E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5729
  2.7070  2.7070  2.1264  1.6295  0.6444  1.0305  0.8482  0.8902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8669.64160838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.97681245
  PAW double counting   =      2545.00443185    -2524.45324380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -369.92620088
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84000636 eV

  energy without entropy =      -21.84000636  energy(sigma->0) =      -21.84000636


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




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


    POTLOK:  cpu time      0.0142: real time      0.0142
    SETDIJ:  cpu time      0.1523: real time      0.1521
     EDDAV:  cpu time      0.1875: real time      0.1874
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0455: real time      0.0454
    MIXING:  cpu time      0.0225: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time      0.4221: real time      0.4217

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1622055E-03  (-0.1006939E-04)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9309884 magnetization 

 Broyden mixing:
  rms(total) = 0.13934E-02    rms(broyden)= 0.13934E-02
  rms(prec ) = 0.17212E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7267
  4.5344  2.3931  2.1691  1.5033  1.5033  0.6445  1.0602  0.8441  0.8881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8670.49136026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98097525
  PAW double counting   =      2542.20662748    -2521.64907959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -369.08713384
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84016856 eV

  energy without entropy =      -21.84016856  energy(sigma->0) =      -21.84016856


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




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


    POTLOK:  cpu time      0.0144: real time      0.0144
    SETDIJ:  cpu time      0.1518: real time      0.1517
     EDDAV:  cpu time      0.1798: real time      0.1797
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0452: real time      0.0451
    MIXING:  cpu time      0.0228: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time      0.4140: real time      0.4138

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1023729E-03  (-0.2917950E-05)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9315011 magnetization 

 Broyden mixing:
  rms(total) = 0.10620E-02    rms(broyden)= 0.10620E-02
  rms(prec ) = 0.11880E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8141
  5.3954  2.8062  2.1860  1.7010  1.7010  0.6445  0.8663  0.8912  0.9746  0.9746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8671.00480418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98316333
  PAW double counting   =      2542.02946852    -2521.47371483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -368.57418619
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84027094 eV

  energy without entropy =      -21.84027094  energy(sigma->0) =      -21.84027094


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




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


    POTLOK:  cpu time      0.0144: real time      0.0144
    SETDIJ:  cpu time      0.1518: real time      0.1516
     EDDAV:  cpu time      0.1728: real time      0.1726
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0453: real time      0.0452
    MIXING:  cpu time      0.0231: real time      0.0231
    --------------------------------------------
      LOOP:  cpu time      0.4075: real time      0.4071

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.8431519E-04  (-0.8118148E-06)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9312230 magnetization 

 Broyden mixing:
  rms(total) = 0.70674E-03    rms(broyden)= 0.70674E-03
  rms(prec ) = 0.77725E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9849
  6.6722  3.2859  2.5058  2.1122  1.4761  1.4761  0.6446  0.9952  0.9301  0.9000
  0.8352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8671.22065760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98321032
  PAW double counting   =      2542.13580407    -2521.58030981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -368.35820464
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84035525 eV

  energy without entropy =      -21.84035525  energy(sigma->0) =      -21.84035525


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




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


    POTLOK:  cpu time      0.0141: real time      0.0141
    SETDIJ:  cpu time      0.1549: real time      0.1546
     EDDAV:  cpu time      0.1652: real time      0.1651
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0489: real time      0.0490
    MIXING:  cpu time      0.0229: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time      0.4062: real time      0.4060

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.6790132E-04  (-0.3447904E-06)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9313566 magnetization 

 Broyden mixing:
  rms(total) = 0.23901E-03    rms(broyden)= 0.23901E-03
  rms(prec ) = 0.27748E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1348
  7.4116  4.0853  2.7489  2.3530  1.9606  1.5879  0.6446  0.8383  1.1011  0.9084
  0.9403  1.0381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8671.31892545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98305884
  PAW double counting   =      2542.81146754    -2522.25733262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -368.25849387
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84042315 eV

  energy without entropy =      -21.84042315  energy(sigma->0) =      -21.84042315


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




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


    POTLOK:  cpu time      0.0161: real time      0.0161
    SETDIJ:  cpu time      0.1525: real time      0.1523
     EDDAV:  cpu time      0.1525: real time      0.1524
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0239: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time      0.3895: real time      0.3891

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.3988826E-04  (-0.2047156E-06)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9314342 magnetization 

 Broyden mixing:
  rms(total) = 0.27267E-03    rms(broyden)= 0.27267E-03
  rms(prec ) = 0.27913E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2576
  8.1797  4.9350  3.0607  2.5769  2.1878  1.5113  1.5113  0.6446  1.0578  0.9805
  0.9805  0.8592  0.8639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8671.35990324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98297482
  PAW double counting   =      2542.70727018    -2522.15246952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -368.21813770
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84046304 eV

  energy without entropy =      -21.84046304  energy(sigma->0) =      -21.84046304


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




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


    POTLOK:  cpu time      0.0143: real time      0.0143
    SETDIJ:  cpu time      0.1532: real time      0.1529
     EDDAV:  cpu time      0.1408: real time      0.1407
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0242: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time      0.3781: real time      0.3777

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1656736E-04  (-0.7355101E-07)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9314224 magnetization 

 Broyden mixing:
  rms(total) = 0.96657E-04    rms(broyden)= 0.96657E-04
  rms(prec ) = 0.10015E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2624
  8.4360  5.1983  3.0063  2.6869  2.3261  2.0076  1.5772  0.6446  1.0749  1.0749
  0.8514  0.8705  0.9597  0.9597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8671.36911311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98299357
  PAW double counting   =      2542.55118450    -2521.99606709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -368.20927988
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84047961 eV

  energy without entropy =      -21.84047961  energy(sigma->0) =      -21.84047961


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




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


    POTLOK:  cpu time      0.0143: real time      0.0143
    SETDIJ:  cpu time      0.1522: real time      0.1524
     EDDAV:  cpu time      0.1397: real time      0.1395
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0466: real time      0.0466
    MIXING:  cpu time      0.0240: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time      0.3770: real time      0.3770

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.4786420E-05  (-0.2286732E-07)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9313877 magnetization 

 Broyden mixing:
  rms(total) = 0.46790E-04    rms(broyden)= 0.46790E-04
  rms(prec ) = 0.47833E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3403
  8.6756  5.7142  3.4149  2.6026  2.6026  2.3326  1.7072  1.5995  0.6446  1.1057
  1.0570  0.9611  0.9611  0.8478  0.8777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8671.36906077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98302410
  PAW double counting   =      2542.59536579    -2522.04039929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -368.20921662
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84048439 eV

  energy without entropy =      -21.84048439  energy(sigma->0) =      -21.84048439


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




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


    POTLOK:  cpu time      0.0142: real time      0.0141
    SETDIJ:  cpu time      0.1538: real time      0.1536
     EDDAV:  cpu time      0.1322: real time      0.1321
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0437: real time      0.0436
    MIXING:  cpu time      0.0239: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time      0.3678: real time      0.3674

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2215727E-05  (-0.9030291E-08)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9313853 magnetization 

 Broyden mixing:
  rms(total) = 0.24985E-04    rms(broyden)= 0.24985E-04
  rms(prec ) = 0.25462E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3037
  8.6032  5.9854  3.5734  2.8688  2.4033  2.4033  1.8764  1.5955  0.6446  1.1152
  1.1152  0.8508  0.8717  0.9824  0.9824  0.9879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8671.36835038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98300809
  PAW double counting   =      2542.61173359    -2522.05681747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -368.20986284
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84048661 eV

  energy without entropy =      -21.84048661  energy(sigma->0) =      -21.84048661


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




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


    POTLOK:  cpu time      0.0140: real time      0.0140
    SETDIJ:  cpu time      0.1488: real time      0.1486
     EDDAV:  cpu time      0.1036: real time      0.1038
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2665: real time      0.2664

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.4462399E-06  (-0.1210733E-08)
 number of electron      24.0000001 magnetization 
 augmentation part        2.9313853 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.20990372
  Ewald energy   TEWEN  =      7079.04681511
  -Hartree energ DENC   =     -8671.36882209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98300100
  PAW double counting   =      2542.60170371    -2522.04679608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -368.20937600
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84048706 eV

  energy without entropy =      -21.84048706  energy(sigma->0) =      -21.84048706


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




 average (electrostatic) potential at core
  the test charge radii are     1.1533  0.9698
  (the norm of the test charge is              1.0000)
       1 -76.0058       2 -94.1175       3 -94.1175
 
 
 
 E-fermi :  -2.5487     XC(G=0):  -3.0607     alpha+bet : -3.2600

 val. band max:       -2.8322521322   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.1769580531   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      1.6552940791
 Fermi energy:        -2.5486992969

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.8649      2.00000
      2     -37.6625      2.00000
      3     -37.6625      2.00000
      4     -16.9242      2.00000
      5     -15.6085      2.00000
      6      -8.4516      2.00000
      7      -5.4509      2.00000
      8      -5.4509      2.00000
      9      -4.6003      2.00000
     10      -4.3450      2.00000
     11      -4.3450      2.00000
     12      -2.8323      2.00000
     13      -0.0741      0.00000
     14      -0.0741      0.00000
     15       0.1796      0.00000
     16       0.1796      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.8465      2.00000
      2     -37.7567      2.00000
      3     -37.6840      2.00000
      4     -16.5292      2.00000
      5     -15.4466      2.00000
      6      -8.0405      2.00000
      7      -6.2014      2.00000
      8      -5.7432      2.00000
      9      -5.0466      2.00000
     10      -4.8909      2.00000
     11      -3.9148      2.00000
     12      -3.1212      2.00000
     13      -0.5254      0.00000
     14      -0.2547      0.00000
     15      -0.2061      0.00000
     16       0.5177      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.9409      2.00000
      2     -37.8094      2.00000
      3     -37.7267      2.00000
      4     -15.6129      2.00000
      5     -15.0778      2.00000
      6      -8.0658      2.00000
      7      -7.0026      2.00000
      8      -6.7411      2.00000
      9      -5.6824      2.00000
     10      -4.4564      2.00000
     11      -4.2096      2.00000
     12      -3.7998      2.00000
     13      -0.6224      0.00000
     14      -0.4914      0.00000
     15       0.5681      0.00000
     16       1.2569      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -38.0308      2.00000
      2     -37.7908      2.00000
      3     -37.7479      2.00000
      4     -15.0499      2.00000
      5     -14.8626      2.00000
      6      -8.5963      2.00000
      7      -7.6070      2.00000
      8      -6.9045      2.00000
      9      -5.9982      2.00000
     10      -4.7068      2.00000
     11      -3.8180      2.00000
     12      -3.4655      2.00000
     13      -0.5986      0.00000
     14      -0.0842      0.00000
     15       1.0497      0.00000
     16       1.4801      0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -37.8780      2.00000
      2     -37.8187      2.00000
      3     -37.7339      2.00000
      4     -15.8654      2.00000
      5     -15.1737      2.00000
      6      -7.7572      2.00000
      7      -6.6627      2.00000
      8      -6.4973      2.00000
      9      -6.0146      2.00000
     10      -4.8053      2.00000
     11      -3.8799      2.00000
     12      -3.6217      2.00000
     13      -0.8894      0.00000
     14      -0.3587      0.00000
     15      -0.1556      0.00000
     16       1.3425      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -37.9849      2.00000
      2     -37.7957      2.00000
      3     -37.7908      2.00000
      4     -15.0708      2.00000
      5     -14.8465      2.00000
      6      -8.1337      2.00000
      7      -7.7112      2.00000
      8      -6.6701      2.00000
      9      -6.0337      2.00000
     10      -5.1938      2.00000
     11      -4.5449      2.00000
     12      -3.3340      2.00000
     13      -0.6238      0.00000
     14      -0.0472      0.00000
     15       0.5206      0.00000
     16       1.6068      0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -37.9402      2.00000
      2     -37.8978      2.00000
      3     -37.7815      2.00000
      4     -14.7832      2.00000
      5     -14.7040      2.00000
      6      -8.2294      2.00000
      7      -7.4147      2.00000
      8      -6.8945      2.00000
      9      -6.4020      2.00000
     10      -5.6989      2.00000
     11      -4.9915      2.00000
     12      -2.8531      2.00000
     13      -1.1770      0.00000
     14       0.2401      0.00000
     15       0.7117      0.00000
     16       2.0412      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
-28.633  -0.000   0.000  10.064   0.000  -0.000   0.000   0.000
 -0.000 -28.611  -0.000   0.000  10.054   0.000  -0.000  -0.000
  0.000  -0.000 -28.633  -0.000   0.000  10.064  -0.009  -0.000
 10.064   0.000  -0.000   3.487  -0.000   0.000  -0.000  -0.000
  0.000  10.054   0.000  -0.000   3.488  -0.000   0.000   0.000
 -0.000   0.000  10.064   0.000  -0.000   3.487   0.004   0.000
  0.000  -0.000  -0.009  -0.000   0.000   0.004  -4.159  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -4.154
  0.000   0.000  -0.000  -0.000  -0.000   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  -4.309  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -4.303
  0.000   0.000  -0.000  -0.000  -0.000   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      0.0616: real time      0.0616
    FORLOC:  cpu time      0.0058: real time      0.0057
    FORNL :  cpu time      0.1489: real time      0.1488
    STRESS:  cpu time      0.5219: real time      0.5215
    FORCOR:  cpu time      0.0182: real time      0.0182
    FORHAR:  cpu time      0.0052: real time      0.0052
    MIXING:  cpu time      0.0245: real time      0.0245
    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    18.20990    18.20990    18.20990
  Ewald    8218.87995  8218.87994 -9358.71340    -0.00001     0.00000     0.00000
  Hartree  8516.67579  8516.67579 -8361.98184     0.00000    -0.00000    -0.00000
  E(xc)     -97.08095   -97.08095   -97.36288    -0.00000    -0.00000    -0.00000
  Local  -17135.84043-17135.84044 17313.16499    -0.00001    -0.00000    -0.00000
  n-local   153.48144   153.05944   159.72450    -4.45766     0.00000     0.00000
  augment    28.40954    28.40956    27.05307     0.00001    -0.00000    -0.00000
  Kinetic   296.14641   298.75992   299.95478    -7.71413     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02258    -0.02258     0.04913    -0.00000    -0.00000     0.00000
  in kB      -0.16492    -0.16492     0.35885    -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 :      219.36
      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 25.000000000     0.000000000 -0.000000000  0.040000000

  length of vectors
     3.183056290  3.183056290 25.000000000     0.362764715  0.362764715  0.040000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.773E-05 0.549E-05 0.488E-05   0.112E-04 -.604E-05 -.480E-06   -.208E-16 0.278E-16 0.000E+00   0.167E-10 -.611E-11 -.407E-08
   0.723E-05 0.981E-06 -.869E+03   -.527E-05 0.348E-05 0.874E+03   0.867E-17 -.173E-16 -.471E+01   -.529E-11 0.359E-11 0.649E-04
   0.153E-05 -.726E-05 0.869E+03   -.590E-05 0.256E-05 -.874E+03   -.364E-16 -.208E-16 0.471E+01   -.626E-11 0.217E-11 -.649E-04
 -----------------------------------------------------------------------------------------------
   0.103E-05 -.793E-06 0.469E-05   -.399E-14 -.705E-14 0.114E-12   -.486E-16 -.104E-16 0.000E+00   0.519E-11 -.353E-12 -.733E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59153      2.75661     12.50000         0.000000      0.000000      0.000000
      1.59153      0.91887     14.05968        -0.000000     -0.000000      0.021723
      1.59153      0.91887     10.94032        -0.000000     -0.000000     -0.021723
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001      0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -21.84048706 eV

  energy  without entropy=      -21.84048706  energy(sigma->0) =      -21.84048706
 


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


    POTLOK:  cpu time      0.1679: real time      0.1678


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


     LOOP+:  cpu time      9.4150: real time      9.4110
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   139452. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      13349. kBytes
   fftplans                                :      30244. kBytes
   grid                                    :      54162. kBytes
   one-center                              :         46. kBytes
   wavefun                                 :      11651. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       11.755
                            User time (sec):       10.169
                          System time (sec):        1.586
                         Elapsed time (sec):       12.212
  
                   Maximum memory used (kb):     1608868.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       342319
                          Major page faults:            3
                 Voluntary context switches:         5030
