 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-30
   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  0.552-   1 2.41   1 2.41   1 2.41
   3  0.667  0.333  0.448-   1 2.41   1 2.41   1 2.41
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     3.1830562897
 C/A-ratio  =     9.4249040136
  
  Lattice vectors:
  
 A1 = (   3.1830562897,   0.0000000761,   0.0000000000)
 A2 = (  -1.5915280796,   2.7566076467,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  30.0000000000)


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 :     263.2331

  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 30.000000000     0.000000000 -0.000000000  0.033333333

  length of vectors
     3.183056290  3.183056290 30.000000000     0.362764715  0.362764715  0.033333333

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.999999999  0.500000000
     0.666666663  0.333333331  0.551989344
     0.666666670  0.333333337  0.448010656

  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  0.033333333     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.060460786  0.060460786  0.033333333

  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 = 138240
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  28024
   dimension x,y,z NGX =    24 NGY =   24 NGZ =  240
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=  480
   support grid    NGXF=    48 NGYF=   48 NGZF=  480
   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-30                             
 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 57.37*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.               =      87.74       592.13
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.736826  1.392400  7.386778  0.542913
  Thomas-Fermi vector in A             =   1.830360
 
 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 :      263.23
      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 30.000000000     0.000000000 -0.000000000  0.033333333

  length of vectors
     3.183056290  3.183056290 30.000000000     0.362764715  0.362764715  0.033333333


 
 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  0.55198934
   0.66666667  0.33333334  0.44801066
 
 position of ions in cartesian coordinates  (Angst):
   1.59152821  2.75660772 15.00000000
   1.59152816  0.91886926 16.55968032
   1.59152817  0.91886928 13.44031968
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    7615
 k-point     2 :   0.1667 0.0000 0.0000  plane waves:    7675
 k-point     3 :   0.3333 0.0000 0.0000  plane waves:    7704
 k-point     4 :   0.5000 0.0000 0.0000  plane waves:    7708
 k-point     5 :   0.1667 0.1667 0.0000  plane waves:    7690
 k-point     6 :   0.3333 0.1667 0.0000  plane waves:    7737
 k-point     7 :   0.3333 0.3333 0.0000  plane waves:    7776

 maximum and minimum number of plane-waves per node :      7776     7615

 maximum number of plane-waves:      7776
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=   57
   IXMIN=   -6   IYMIN=   -6   IZMIN=  -57


 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   165508. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      16049. kBytes
   fftplans                                :      37764. kBytes
   grid                                    :      67654. kBytes
   one-center                              :         46. kBytes
   wavefun                                 :      13995. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ =115
  (NGX  = 48   NGY  = 48   NGZ  =480)
  gives a total of  19435 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=   0.277
 Maximum number of real-space cells   6x   6x   1
 Maximum number of reciprocal cells   2x   2x  11

    FEWALD:  cpu time      0.0019: real time      0.0019


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




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


    POTLOK:  cpu time      0.0538: real time      0.0540
    SETDIJ:  cpu time      0.1485: real time      0.1483
     EDDAV:  cpu time      0.4500: real time      0.4641
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.6525: real time      0.6664

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.1657055E+03  (-0.1111883E+04)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11080.99857378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32125170
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -199.77596681
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       165.70546562 eV

  energy without entropy =      165.70546562  energy(sigma->0) =      165.70546562


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




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


     EDDAV:  cpu time      0.2192: real time      0.2190
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2193: real time      0.2191

 eigenvalue-minimisations  :   304
 total energy-change (2. order) :-0.1701588E+03  (-0.1675950E+03)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11080.99857378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32125170
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -369.93476709
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45333466 eV

  energy without entropy =       -4.45333466  energy(sigma->0) =       -4.45333466


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




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


     EDDAV:  cpu time      0.2272: real time      0.2270
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2273: real time      0.2271

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.1862767E+02  (-0.1858639E+02)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11080.99857378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32125170
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -388.56243258
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.08100015 eV

  energy without entropy =      -23.08100015  energy(sigma->0) =      -23.08100015


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




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


     EDDAV:  cpu time      0.2209: real time      0.2206
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2210: real time      0.2208

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.3027464E+00  (-0.3019748E+00)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11080.99857378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32125170
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -388.86517895
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.38374652 eV

  energy without entropy =      -23.38374652  energy(sigma->0) =      -23.38374652


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




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


     EDDAV:  cpu time      0.2244: real time      0.2242
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0737: real time      0.0737
    MIXING:  cpu time      0.0249: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time      0.3232: real time      0.3228

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.7628987E-02  (-0.7628396E-02)
 number of electron      24.0000006 magnetization 
 augmentation part        2.4755158 magnetization 

 Broyden mixing:
  rms(total) = 0.24463E+01    rms(broyden)= 0.24463E+01
  rms(prec ) = 0.24598E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11080.99857378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.32125170
  PAW double counting   =      1484.09078287    -1458.66699491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -388.87280794
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.39137551 eV

  energy without entropy =      -23.39137551  energy(sigma->0) =      -23.39137551


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




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


    POTLOK:  cpu time      0.0170: real time      0.0170
    SETDIJ:  cpu time      0.1472: real time      0.1470
     EDDAV:  cpu time      0.1851: real time      0.1850
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0568: real time      0.0567
    MIXING:  cpu time      0.0251: real time      0.0251
    --------------------------------------------
      LOOP:  cpu time      0.4315: real time      0.4311

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.1134896E+01  (-0.1423895E+01)
 number of electron      24.0000006 magnetization 
 augmentation part        3.1335989 magnetization 

 Broyden mixing:
  rms(total) = 0.89255E+00    rms(broyden)= 0.89255E+00
  rms(prec ) = 0.90741E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1023
  1.1023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11058.12127955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.84232045
  PAW double counting   =      1845.32580760    -1823.14095920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -406.89733492
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.25647908 eV

  energy without entropy =      -22.25647908  energy(sigma->0) =      -22.25647908


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




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


    POTLOK:  cpu time      0.0171: real time      0.0171
    SETDIJ:  cpu time      0.1471: real time      0.1470
     EDDAV:  cpu time      0.1845: real time      0.1842
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0554: real time      0.0553
    MIXING:  cpu time      0.0258: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time      0.4300: real time      0.4294

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.1880242E+00  (-0.6917612E+00)
 number of electron      24.0000006 magnetization 
 augmentation part        2.7509544 magnetization 

 Broyden mixing:
  rms(total) = 0.63424E+00    rms(broyden)= 0.63424E+00
  rms(prec ) = 0.64440E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2623
  1.8784  0.6461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11080.35816374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        62.00794239
  PAW double counting   =      2159.49571303    -2137.38719702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -384.56171613
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.06845492 eV

  energy without entropy =      -22.06845492  energy(sigma->0) =      -22.06845492


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




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


    POTLOK:  cpu time      0.0168: real time      0.0168
    SETDIJ:  cpu time      0.1471: real time      0.1470
     EDDAV:  cpu time      0.1849: real time      0.1847
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0547: real time      0.0546
    MIXING:  cpu time      0.0250: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time      0.4285: real time      0.4281

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.2249688E+00  (-0.1489014E+00)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9392374 magnetization 

 Broyden mixing:
  rms(total) = 0.14092E+00    rms(broyden)= 0.14092E+00
  rms(prec ) = 0.14179E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3527
  2.4173  1.0355  0.6053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11073.50821511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.89175217
  PAW double counting   =      2422.89979830    -2402.10840454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -389.75338347
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84348610 eV

  energy without entropy =      -21.84348610  energy(sigma->0) =      -21.84348610


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




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


    POTLOK:  cpu time      0.0169: real time      0.0169
    SETDIJ:  cpu time      0.1469: real time      0.1468
     EDDAV:  cpu time      0.2119: real time      0.2116
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0545: real time      0.0544
    MIXING:  cpu time      0.0253: real time      0.0253
    --------------------------------------------
      LOOP:  cpu time      0.4555: real time      0.4551

 eigenvalue-minimisations  :   296
 total energy-change (2. order) :-0.6903056E-03  (-0.4586670E-02)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9545376 magnetization 

 Broyden mixing:
  rms(total) = 0.73931E-01    rms(broyden)= 0.73931E-01
  rms(prec ) = 0.75428E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3922
  2.4985  1.5998  0.8316  0.6389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11075.57545675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.91598087
  PAW double counting   =      2545.46194935    -2525.00227951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -387.37933691
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84417641 eV

  energy without entropy =      -21.84417641  energy(sigma->0) =      -21.84417641


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




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


    POTLOK:  cpu time      0.0169: real time      0.0168
    SETDIJ:  cpu time      0.1478: real time      0.1477
     EDDAV:  cpu time      0.1990: real time      0.1987
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0590: real time      0.0589
    MIXING:  cpu time      0.0256: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time      0.4484: real time      0.4479

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.3878885E-02  (-0.2337545E-02)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9278756 magnetization 

 Broyden mixing:
  rms(total) = 0.79702E-02    rms(broyden)= 0.79701E-02
  rms(prec ) = 0.91610E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3757
  2.5933  1.8479  1.0310  0.6473  0.7588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11077.82148624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.95604257
  PAW double counting   =      2551.61554326    -2531.07734160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -385.24802205
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84029752 eV

  energy without entropy =      -21.84029752  energy(sigma->0) =      -21.84029752


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




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


    POTLOK:  cpu time      0.0191: real time      0.0191
    SETDIJ:  cpu time      0.1489: real time      0.1488
     EDDAV:  cpu time      0.1931: real time      0.1928
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0548: real time      0.0547
    MIXING:  cpu time      0.0264: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time      0.4423: real time      0.4418

 eigenvalue-minimisations  :   264
 total energy-change (2. order) : 0.3136911E-03  (-0.9040739E-04)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9305268 magnetization 

 Broyden mixing:
  rms(total) = 0.53719E-02    rms(broyden)= 0.53719E-02
  rms(prec ) = 0.64912E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3677
  2.2953  2.2953  1.3059  0.6418  0.8339  0.8339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11078.64280445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.96418480
  PAW double counting   =      2552.09880272    -2531.55684419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -384.43828925
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.83998383 eV

  energy without entropy =      -21.83998383  energy(sigma->0) =      -21.83998383


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




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


    POTLOK:  cpu time      0.0172: real time      0.0172
    SETDIJ:  cpu time      0.1483: real time      0.1482
     EDDAV:  cpu time      0.2011: real time      0.2008
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0555: real time      0.0554
    MIXING:  cpu time      0.0267: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time      0.4489: real time      0.4485

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.1212197E-03  (-0.1838945E-04)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9305439 magnetization 

 Broyden mixing:
  rms(total) = 0.31003E-02    rms(broyden)= 0.31003E-02
  rms(prec ) = 0.41727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4598
  2.7469  2.3087  1.5322  0.6443  1.1643  0.9110  0.9110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11079.41438634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.96840877
  PAW double counting   =      2543.74856506    -2523.18787222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -383.68954443
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.83986261 eV

  energy without entropy =      -21.83986261  energy(sigma->0) =      -21.83986261


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




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


    POTLOK:  cpu time      0.0170: real time      0.0170
    SETDIJ:  cpu time      0.1471: real time      0.1469
     EDDAV:  cpu time      0.1924: real time      0.1923
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0546: real time      0.0545
    MIXING:  cpu time      0.0274: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time      0.4387: real time      0.4382

 eigenvalue-minimisations  :   264
 total energy-change (2. order) : 0.9057784E-04  (-0.3044338E-04)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9321086 magnetization 

 Broyden mixing:
  rms(total) = 0.37410E-02    rms(broyden)= 0.37410E-02
  rms(prec ) = 0.41055E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5695
  2.6983  2.6983  2.1018  1.6327  0.6449  0.8379  1.0302  0.9119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11080.66182328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.97618061
  PAW double counting   =      2544.85407248    -2524.30241860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -382.44074980
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.83977203 eV

  energy without entropy =      -21.83977203  energy(sigma->0) =      -21.83977203


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




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


    POTLOK:  cpu time      0.0169: real time      0.0169
    SETDIJ:  cpu time      0.1469: real time      0.1467
     EDDAV:  cpu time      0.2013: real time      0.2011
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0548: real time      0.0547
    MIXING:  cpu time      0.0274: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time      0.4473: real time      0.4469

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1663587E-03  (-0.8488833E-05)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9311269 magnetization 

 Broyden mixing:
  rms(total) = 0.99617E-03    rms(broyden)= 0.99616E-03
  rms(prec ) = 0.13041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7378
  4.5675  2.3900  2.2098  1.5184  1.5184  0.6449  1.0570  0.8458  0.8884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11081.56044516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98054399
  PAW double counting   =      2542.41545449    -2521.85862340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -381.55183487
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.83993839 eV

  energy without entropy =      -21.83993839  energy(sigma->0) =      -21.83993839


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




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


    POTLOK:  cpu time      0.0169: real time      0.0169
    SETDIJ:  cpu time      0.1475: real time      0.1472
     EDDAV:  cpu time      0.1893: real time      0.1891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0548: real time      0.0547
    MIXING:  cpu time      0.0273: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time      0.4359: real time      0.4354

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1341026E-03  (-0.2840144E-05)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9315125 magnetization 

 Broyden mixing:
  rms(total) = 0.82697E-03    rms(broyden)= 0.82697E-03
  rms(prec ) = 0.92273E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8476
  5.5610  2.8834  2.1900  1.7086  1.7086  0.6450  0.8518  0.9087  1.0096  1.0096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11082.14660119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98290819
  PAW double counting   =      2542.14058863    -2521.58506806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -380.96686662
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84007249 eV

  energy without entropy =      -21.84007249  energy(sigma->0) =      -21.84007249


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




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


    POTLOK:  cpu time      0.0168: real time      0.0167
    SETDIJ:  cpu time      0.1485: real time      0.1483
     EDDAV:  cpu time      0.1901: real time      0.1899
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0554: real time      0.0554
    MIXING:  cpu time      0.0278: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      0.4388: real time      0.4383

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.8604887E-04  (-0.8203833E-06)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9312128 magnetization 

 Broyden mixing:
  rms(total) = 0.68282E-03    rms(broyden)= 0.68282E-03
  rms(prec ) = 0.72440E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9986
  6.6983  3.2829  2.5362  2.1594  1.4906  1.4906  0.6450  1.0011  0.9238  0.9238
  0.8330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11082.38085868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98307907
  PAW double counting   =      2542.20908468    -2521.65351925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -380.73291090
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84015854 eV

  energy without entropy =      -21.84015854  energy(sigma->0) =      -21.84015854


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




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


    POTLOK:  cpu time      0.0167: real time      0.0167
    SETDIJ:  cpu time      0.1484: real time      0.1482
     EDDAV:  cpu time      0.1808: real time      0.1806
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0543: real time      0.0543
    MIXING:  cpu time      0.0285: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      0.4288: real time      0.4283

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.5437165E-04  (-0.3032504E-06)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9313611 magnetization 

 Broyden mixing:
  rms(total) = 0.19595E-03    rms(broyden)= 0.19595E-03
  rms(prec ) = 0.22386E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1047
  7.0693  3.9642  2.7235  2.2950  2.1512  1.5225  0.6450  1.1705  0.8348  0.9260
  0.9260  1.0285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11082.48357941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98302876
  PAW double counting   =      2542.80204536    -2522.24770768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -380.62896649
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84021291 eV

  energy without entropy =      -21.84021291  energy(sigma->0) =      -21.84021291


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




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


    POTLOK:  cpu time      0.0172: real time      0.0172
    SETDIJ:  cpu time      0.1471: real time      0.1470
     EDDAV:  cpu time      0.1625: real time      0.1625
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0577: real time      0.0577
    MIXING:  cpu time      0.0296: real time      0.0296
    --------------------------------------------
      LOOP:  cpu time      0.4142: real time      0.4141

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.2632110E-04  (-0.1394984E-06)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9314274 magnetization 

 Broyden mixing:
  rms(total) = 0.23355E-03    rms(broyden)= 0.23355E-03
  rms(prec ) = 0.24021E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1815
  7.6280  4.6125  2.9951  2.5928  2.1586  1.4748  1.4748  0.6450  1.0737  0.9859
  0.9859  0.8454  0.8863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11082.53545547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98295600
  PAW double counting   =      2542.66824128    -2522.11345893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -380.57748867
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84023924 eV

  energy without entropy =      -21.84023924  energy(sigma->0) =      -21.84023924


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




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


    POTLOK:  cpu time      0.0170: real time      0.0170
    SETDIJ:  cpu time      0.1500: real time      0.1499
     EDDAV:  cpu time      0.1506: real time      0.1504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0539: real time      0.0538
    MIXING:  cpu time      0.0292: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time      0.4008: real time      0.4004

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1056396E-04  (-0.3690553E-07)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9314222 magnetization 

 Broyden mixing:
  rms(total) = 0.10935E-03    rms(broyden)= 0.10935E-03
  rms(prec ) = 0.11449E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1713
  7.7586  4.8881  3.0088  2.5661  2.1018  2.1018  1.5645  0.6450  0.8408  1.0265
  1.0265  0.8993  1.0111  0.9587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11082.55401430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98297987
  PAW double counting   =      2542.54157239    -2521.98648057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -380.55927373
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84024980 eV

  energy without entropy =      -21.84024980  energy(sigma->0) =      -21.84024980


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




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


    POTLOK:  cpu time      0.0169: real time      0.0169
    SETDIJ:  cpu time      0.1517: real time      0.1515
     EDDAV:  cpu time      0.1374: real time      0.1373
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0541: real time      0.0540
    MIXING:  cpu time      0.0301: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time      0.3903: real time      0.3900

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.5297365E-05  (-0.1868265E-07)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9313871 magnetization 

 Broyden mixing:
  rms(total) = 0.37383E-04    rms(broyden)= 0.37383E-04
  rms(prec ) = 0.42536E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2951
  7.8143  5.9266  3.4861  2.9001  2.5888  2.0393  1.7231  1.5244  0.6450  1.0654
  1.0654  0.8413  0.9574  0.9574  0.8925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11082.56079457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98301903
  PAW double counting   =      2542.60577736    -2522.05080540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -380.55241806
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84025510 eV

  energy without entropy =      -21.84025510  energy(sigma->0) =      -21.84025510


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




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


    POTLOK:  cpu time      0.0170: real time      0.0169
    SETDIJ:  cpu time      0.1478: real time      0.1476
     EDDAV:  cpu time      0.1504: real time      0.1503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0543: real time      0.0542
    MIXING:  cpu time      0.0307: real time      0.0306
    --------------------------------------------
      LOOP:  cpu time      0.4003: real time      0.3998

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.4165229E-05  (-0.1833840E-07)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9313804 magnetization 

 Broyden mixing:
  rms(total) = 0.38396E-04    rms(broyden)= 0.38396E-04
  rms(prec ) = 0.39984E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2871
  7.6581  6.4582  3.5955  2.9381  2.4541  2.4541  1.9382  1.5781  0.6450  1.0861
  1.0861  0.8429  0.8867  0.9792  0.9792  1.0145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11082.56696509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98300416
  PAW double counting   =      2542.62752031    -2522.07265079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -380.54613441
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84025926 eV

  energy without entropy =      -21.84025926  energy(sigma->0) =      -21.84025926


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




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


    POTLOK:  cpu time      0.0169: real time      0.0169
    SETDIJ:  cpu time      0.1531: real time      0.1531
     EDDAV:  cpu time      0.1121: real time      0.1120
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0545: real time      0.0545
    MIXING:  cpu time      0.0306: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time      0.3674: real time      0.3672

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.1142656E-05  (-0.1662506E-08)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9313890 magnetization 

 Broyden mixing:
  rms(total) = 0.16576E-04    rms(broyden)= 0.16576E-04
  rms(prec ) = 0.17463E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4063
  8.2099  7.1225  4.5874  2.9396  2.8274  2.3102  2.1370  1.8359  1.5228  0.6450
  1.0828  1.0828  0.8433  0.9569  0.9569  0.9649  0.8810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11082.57038499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98299724
  PAW double counting   =      2542.60039515    -2522.04549366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -380.54274069
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84026041 eV

  energy without entropy =      -21.84026041  energy(sigma->0) =      -21.84026041


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0169: real time      0.0168
    SETDIJ:  cpu time      0.1473: real time      0.1471
     EDDAV:  cpu time      0.1208: real time      0.1206
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2850: real time      0.2847

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.7405415E-06  (-0.1813308E-08)
 number of electron      24.0000006 magnetization 
 augmentation part        2.9313890 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.17491977
  Ewald energy   TEWEN  =      9505.61696321
  -Hartree energ DENC   =    -11082.57352180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        61.98299763
  PAW double counting   =      2542.59409937    -2522.03921243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -380.53959047
  atomic energy  EATOM  =      1837.94308357
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.84026115 eV

  energy without entropy =      -21.84026115  energy(sigma->0) =      -21.84026115


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




 average (electrostatic) potential at core
  the test charge radii are     1.1533  0.9698
  (the norm of the test charge is              1.0000)
       1 -76.5196       2 -94.6312       3 -94.6312
 
 
 
 E-fermi :  -3.0625     XC(G=0):  -2.5605     alpha+bet : -2.7166

 val. band max:       -3.3460190042   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.6907254127   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      1.6552935914
 Fermi energy:        -3.0624640279

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -38.3787      2.00000
      2     -38.1763      2.00000
      3     -38.1763      2.00000
      4     -17.4380      2.00000
      5     -16.1222      2.00000
      6      -8.9653      2.00000
      7      -5.9646      2.00000
      8      -5.9646      2.00000
      9      -5.1140      2.00000
     10      -4.8588      2.00000
     11      -4.8588      2.00000
     12      -3.3460      2.00000
     13      -0.5878      0.00000
     14      -0.5878      0.00000
     15      -0.3341      0.00000
     16      -0.3341      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -38.3603      2.00000
      2     -38.2705      2.00000
      3     -38.1978      2.00000
      4     -17.0429      2.00000
      5     -15.9604      2.00000
      6      -8.5543      2.00000
      7      -6.7152      2.00000
      8      -6.2570      2.00000
      9      -5.5603      2.00000
     10      -5.4046      2.00000
     11      -4.4285      2.00000
     12      -3.6349      2.00000
     13      -1.0392      0.00000
     14      -0.7685      0.00000
     15      -0.7198      0.00000
     16       0.0039      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -38.4546      2.00000
      2     -38.3232      2.00000
      3     -38.2405      2.00000
      4     -16.1266      2.00000
      5     -15.5916      2.00000
      6      -8.5796      2.00000
      7      -7.5164      2.00000
      8      -7.2548      2.00000
      9      -6.1961      2.00000
     10      -4.9702      2.00000
     11      -4.7234      2.00000
     12      -4.3135      2.00000
     13      -1.1361      0.00000
     14      -1.0051      0.00000
     15       0.0544      0.00000
     16       0.7432      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -38.5446      2.00000
      2     -38.3045      2.00000
      3     -38.2617      2.00000
      4     -15.5637      2.00000
      5     -15.3764      2.00000
      6      -9.1101      2.00000
      7      -8.1208      2.00000
      8      -7.4183      2.00000
      9      -6.5119      2.00000
     10      -5.2206      2.00000
     11      -4.3317      2.00000
     12      -3.9792      2.00000
     13      -1.1123      0.00000
     14      -0.5980      0.00000
     15       0.5359      0.00000
     16       0.9664      0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -38.3918      2.00000
      2     -38.3325      2.00000
      3     -38.2476      2.00000
      4     -16.3791      2.00000
      5     -15.6874      2.00000
      6      -8.2709      2.00000
      7      -7.1764      2.00000
      8      -7.0111      2.00000
      9      -6.5284      2.00000
     10      -5.3190      2.00000
     11      -4.3937      2.00000
     12      -4.1355      2.00000
     13      -1.4031      0.00000
     14      -0.8725      0.00000
     15      -0.6694      0.00000
     16       0.8288      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -38.4987      2.00000
      2     -38.3094      2.00000
      3     -38.3046      2.00000
      4     -15.5845      2.00000
      5     -15.3603      2.00000
      6      -8.6474      2.00000
      7      -8.2250      2.00000
      8      -7.1839      2.00000
      9      -6.5475      2.00000
     10      -5.7076      2.00000
     11      -5.0587      2.00000
     12      -3.8477      2.00000
     13      -1.1375      0.00000
     14      -0.5609      0.00000
     15       0.0068      0.00000
     16       1.0930      0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -38.4539      2.00000
      2     -38.4115      2.00000
      3     -38.2953      2.00000
      4     -15.2970      2.00000
      5     -15.2178      2.00000
      6      -8.7431      2.00000
      7      -7.9284      2.00000
      8      -7.4083      2.00000
      9      -6.9157      2.00000
     10      -6.2126      2.00000
     11      -5.5053      2.00000
     12      -3.3668      2.00000
     13      -1.6907      0.00000
     14      -0.2737      0.00000
     15       0.1979      0.00000
     16       1.5275      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
-28.925  -0.000   0.000  10.235   0.000  -0.000   0.000   0.000
 -0.000 -28.903  -0.000   0.000  10.225   0.000  -0.000  -0.000
  0.000  -0.000 -28.925  -0.000   0.000  10.235  -0.009  -0.000
 10.235   0.000  -0.000   3.431  -0.000   0.000  -0.000  -0.000
  0.000  10.225   0.000  -0.000   3.432  -0.000   0.000   0.000
 -0.000   0.000  10.235   0.000  -0.000   3.431   0.004   0.000
  0.000  -0.000  -0.009  -0.000   0.000   0.004  -4.297  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -4.291
  0.000   0.000  -0.000  -0.000  -0.000   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  -4.445  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -4.440
  0.000   0.000  -0.000  -0.000  -0.000   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      0.0730: real time      0.0730
    FORLOC:  cpu time      0.0063: real time      0.0065
    FORNL :  cpu time      0.1672: real time      0.1670
    STRESS:  cpu time      0.5723: real time      0.5718
    FORCOR:  cpu time      0.0217: real time      0.0216
    FORHAR:  cpu time      0.0063: real time      0.0063
    MIXING:  cpu time      0.0310: real time      0.0310
    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    15.17492    15.17492    15.17492
  Ewald   10645.45004 10645.45003-11785.28359    -0.00001     0.00000     0.00000
  Hartree 10927.87988 10927.87989-10773.18578     0.00000    -0.00000    -0.00000
  E(xc)     -97.08094   -97.08094   -97.36287    -0.00000    -0.00000    -0.00000
  Local  -21970.57927-21970.57929 22153.97380    -0.00001    -0.00000    -0.00000
  n-local   153.48143   153.05972   159.72494    -4.45749     0.00000     0.00000
  augment    28.40994    28.40996    27.05317     0.00001    -0.00000    -0.00000
  Kinetic   296.14634   298.75984   299.95466    -7.71410     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02177    -0.02177     0.04925    -0.00000     0.00000     0.00000
  in kB      -0.13248    -0.13248     0.29976    -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 :      263.23
      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 30.000000000     0.000000000 -0.000000000  0.033333333

  length of vectors
     3.183056290  3.183056290 30.000000000     0.362764715  0.362764715  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.778E-05 0.551E-05 0.501E-05   0.112E-04 -.604E-05 -.562E-06   -.139E-16 0.278E-16 0.000E+00   -.451E-10 0.236E-10 -.942E-09
   0.723E-05 0.943E-06 -.900E+03   -.527E-05 0.348E-05 0.905E+03   -.312E-16 0.139E-16 -.471E+01   0.215E-11 -.236E-11 0.236E-04
   0.156E-05 -.724E-05 0.900E+03   -.590E-05 0.256E-05 -.905E+03   -.555E-16 0.173E-16 0.471E+01   0.349E-11 -.387E-12 -.236E-04
 -----------------------------------------------------------------------------------------------
   0.101E-05 -.782E-06 0.479E-05   0.154E-15 0.153E-13 0.000E+00   -.101E-15 0.590E-16 0.000E+00   -.395E-10 0.209E-10 -.177E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59153      2.75661     15.00000        -0.000000      0.000000      0.000000
      1.59153      0.91887     16.55968        -0.000000      0.000000      0.021682
      1.59153      0.91887     13.44032         0.000000     -0.000000     -0.021682
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001      0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -21.84026115 eV

  energy  without entropy=      -21.84026115  energy(sigma->0) =      -21.84026115
 


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


    POTLOK:  cpu time      0.1690: real time      0.1688


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


     LOOP+:  cpu time     10.3936: real time     10.3987
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   165508. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      16049. kBytes
   fftplans                                :      37764. kBytes
   grid                                    :      67654. kBytes
   one-center                              :         46. kBytes
   wavefun                                 :      13995. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.859
                            User time (sec):       11.361
                          System time (sec):        1.498
                         Elapsed time (sec):       13.347
  
                   Maximum memory used (kb):     1639456.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       352568
                          Major page faults:            9
                 Voluntary context switches:         4960
