 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.28  14:49:54
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
   SYSTEM = piezo-gan
   ENCUT = 500
   EDIFF = 1E-6
   PREC = Accurate
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 1
   NSW = 60
   IBRION = 2
   LREAL = .FALSE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ISIF = 2
   EDIFFG = -0.02

 POTCAR:    PAW_PBE Ga_d 06Jul2010                
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Ga_d 06Jul2010                
   SHA256 =  a60ddf36e14f00ea098d9e3914b3745f1b7105e68786148f49ae384e44b4226c Ga_d/POTCAR           
   COPYR  = (c) Copyright 06Jul2010 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 =Ga: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2148.8298 eV,  157.9345 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Ga_d 06Jul2010                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.700    partial core radius                                                         
   POMASS =   69.723; ZVAL   =   13.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)                               
   ENMAX  =  282.691; ENMIN  =  212.018 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  490.690                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.341    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.413    radius for radial grids                                                     
   RDEPT  =    1.856    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -10228.7831   2.0000                                                             
     2  0  0.50     -1262.1604   2.0000                                                             
     2  1  1.50     -1098.6333   6.0000                                                             
     3  0  0.50      -148.1110   2.0000                                                             
     3  1  1.50       -98.8436   6.0000                                                             
     3  2  2.50       -19.1549  10.0000                                                             
     4  0  0.50        -8.9483   2.0000                                                             
     4  1  0.50        -2.5791   1.0000                                                             
     4  3  2.50        -2.7416   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2    -19.1549037     23  2.300                                                                 
     2     -5.4423304     23  2.300                                                                 
     0     -8.9483111     23  2.300                                                                 
     0     68.0291300     23  2.300                                                                 
     1     -2.5790802     23  2.100                                                                 
     1     81.6349560     23  2.300                                                                 
     3      6.8029130     23  2.300                                                                 
  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=           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
  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  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   SHA256 =  e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7 N/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  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 Ga_d 06Jul2010                :
 energy of atom  1       EATOM=-2148.8298
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
 
 
 POSCAR: Ga N
  positions in direct lattice
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   3 1.95   3 1.95   3 1.95   4 1.96
   2  0.333  0.667  0.500-   4 1.95   4 1.95   4 1.95   3 1.96
   3  0.333  0.667  0.123-   1 1.95   1 1.95   1 1.95   2 1.96
   4  0.000  0.000  0.623-   2 1.95   2 1.95   2 1.95   1 1.96
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     3.1900000000
 C/A-ratio  =     1.6266457680
  
  Lattice vectors:
  
 A1 = (   3.1900000000,   0.0000000000,   0.0000000000)
 A2 = (  -1.5950000000,   2.7626210381,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   5.1890000000)


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  6 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry C_3v.
 The point group associated with its full space group is C_6v.


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  6 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry C_3v.
 The point group associated with its full space group is C_6v.


 Subroutine INISYM returns: Found 12 space group operations
 (whereof  6 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      45.7294

  direct lattice vectors                    reciprocal lattice vectors
     3.190000000  0.000000000  0.000000000     0.313479624  0.180987545  0.000000000
    -1.595000000  2.762621038  0.000000000     0.000000000  0.361975090  0.000000000
     0.000000000  0.000000000  5.189000000     0.000000000  0.000000000  0.192715359

  length of vectors
     3.190000000  3.190000000  5.189000000     0.361975090  0.361975090  0.192715359

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.333333333  0.666666667  0.500000000
     0.333333333  0.666666667  0.123000000
     0.000000000  0.000000000  0.623000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4

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

 
 
 KPOINTS: Gamma grid                              

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.062695925  0.036197509  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.072395018  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.038543072     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.072395018  0.072395018  0.038543072

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     15 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      6.000000
  0.400000  0.000000  0.000000      6.000000
  0.200000  0.200000  0.000000      6.000000
  0.400000  0.200000  0.000000      6.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000  0.000000  0.200000     12.000000
  0.400000  0.000000  0.200000     12.000000
  0.200000  0.200000  0.200000     12.000000
  0.400000  0.200000  0.200000     12.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000  0.000000  0.400000     12.000000
  0.400000  0.000000  0.400000     12.000000
  0.200000  0.200000  0.400000     12.000000
  0.400000  0.200000  0.400000     12.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062696  0.036198  0.000000      6.000000
  0.125392  0.072395  0.000000      6.000000
  0.062696  0.108593  0.000000      6.000000
  0.125392  0.144790  0.000000      6.000000
  0.000000  0.000000  0.038543      2.000000
  0.062696  0.036198  0.038543     12.000000
  0.125392  0.072395  0.038543     12.000000
  0.062696  0.108593  0.038543     12.000000
  0.125392  0.144790  0.038543     12.000000
  0.000000  0.000000  0.077086      2.000000
  0.062696  0.036198  0.077086     12.000000
  0.125392  0.072395  0.077086     12.000000
  0.062696  0.108593  0.077086     12.000000
  0.125392  0.144790  0.077086     12.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     15   k-points in BZ     NKDIM =     15   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  23040
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19291
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   80
   support grid    NGXF=    48 NGYF=   48 NGZF=   80
   ions per type =               2   2
   NGX,Y,Z   is equivalent  to a cutoff of  12.51, 12.51, 12.82 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.02, 25.02, 25.63 a.u.

 SYSTEM =  piezo-gan                               
 POSCAR =  Ga N                                    

 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  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.   5.82  5.82  9.46*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =     60;   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    =     60    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     60    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    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=  -0.233E-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 =  69.72 14.00
  Ionic Valenz
   ZVAL   =  13.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      36.0000    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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.10E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.43        77.15
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.511624  2.856555 31.089409  2.285007
  Thomas-Fermi vector in A             =   2.621656
 
 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


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


 conjugate gradient relaxation of ions
 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            6
 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  :      500.00
  volume of cell :       45.73
      direct lattice vectors                 reciprocal lattice vectors
     3.190000000  0.000000000  0.000000000     0.313479624  0.180987545  0.000000000
    -1.595000000  2.762621038  0.000000000     0.000000000  0.361975090  0.000000000
     0.000000000  0.000000000  5.189000000     0.000000000  0.000000000  0.192715359

  length of vectors
     3.190000000  3.190000000  5.189000000     0.361975090  0.361975090  0.192715359


 
 k-points in units of 2pi/SCALE and weight: Gamma grid                              
   0.00000000  0.00000000  0.00000000       0.008
   0.06269592  0.03619751  0.00000000       0.048
   0.12539185  0.07239502  0.00000000       0.048
   0.06269592  0.10859253  0.00000000       0.048
   0.12539185  0.14479004  0.00000000       0.048
   0.00000000  0.00000000  0.03854307       0.016
   0.06269592  0.03619751  0.03854307       0.096
   0.12539185  0.07239502  0.03854307       0.096
   0.06269592  0.10859253  0.03854307       0.096
   0.12539185  0.14479004  0.03854307       0.096
   0.00000000  0.00000000  0.07708614       0.016
   0.06269592  0.03619751  0.07708614       0.096
   0.12539185  0.07239502  0.07708614       0.096
   0.06269592  0.10859253  0.07708614       0.096
   0.12539185  0.14479004  0.07708614       0.096
 
 k-points in reciprocal lattice and weights: Gamma grid                              
   0.00000000  0.00000000  0.00000000       0.008
   0.20000000  0.00000000  0.00000000       0.048
   0.40000000  0.00000000  0.00000000       0.048
   0.20000000  0.20000000  0.00000000       0.048
   0.40000000  0.20000000  0.00000000       0.048
   0.00000000  0.00000000  0.20000000       0.016
   0.20000000  0.00000000  0.20000000       0.096
   0.40000000  0.00000000  0.20000000       0.096
   0.20000000  0.20000000  0.20000000       0.096
   0.40000000  0.20000000  0.20000000       0.096
   0.00000000  0.00000000  0.40000000       0.016
   0.20000000  0.00000000  0.40000000       0.096
   0.40000000  0.00000000  0.40000000       0.096
   0.20000000  0.20000000  0.40000000       0.096
   0.40000000  0.20000000  0.40000000       0.096
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.33333333  0.66666667  0.50000000
   0.33333333  0.66666667  0.12300000
   0.00000000  0.00000000  0.62300000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  1.84174736  2.59450000
   0.00000000  1.84174736  0.63824700
   0.00000000  0.00000000  3.23274700
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1141
 k-point     2 :   0.2000 0.0000 0.0000  plane waves:    1150
 k-point     3 :   0.4000 0.0000 0.0000  plane waves:    1174
 k-point     4 :   0.2000 0.2000 0.0000  plane waves:    1164
 k-point     5 :   0.4000 0.2000 0.0000  plane waves:    1162
 k-point     6 :   0.0000 0.0000 0.2000  plane waves:    1147
 k-point     7 :   0.2000 0.0000 0.2000  plane waves:    1160
 k-point     8 :   0.4000 0.0000 0.2000  plane waves:    1171
 k-point     9 :   0.2000 0.2000 0.2000  plane waves:    1158
 k-point    10 :   0.4000 0.2000 0.2000  plane waves:    1155
 k-point    11 :   0.0000 0.0000 0.4000  plane waves:    1177
 k-point    12 :   0.2000 0.0000 0.4000  plane waves:    1156
 k-point    13 :   0.4000 0.0000 0.4000  plane waves:    1165
 k-point    14 :   0.2000 0.2000 0.4000  plane waves:    1161
 k-point    15 :   0.4000 0.2000 0.4000  plane waves:    1152

 maximum and minimum number of plane-waves per node :      1177     1141

 maximum number of plane-waves:      1177
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=    9
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -9


 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    42246. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       5173. kBytes
   fftplans                                :       1680. kBytes
   grid                                    :       3557. kBytes
   one-center                              :         62. kBytes
   wavefun                                 :       1774. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 19
  (NGX  = 48   NGY  = 48   NGZ  = 80)
  gives a total of   2299 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      36.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         4657 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.496
 Maximum number of real-space cells   3x   3x   2
 Maximum number of reciprocal cells   3x   3x   4

    FEWALD:  cpu time      0.0012: real time      0.0012


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




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


    POTLOK:  cpu time      0.0306: real time      0.0306
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time      0.2438: real time      0.2574
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2788: real time      0.2924

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.2546411E+03  (-0.1821295E+04)
 number of electron      36.0000000 magnetization 
 augmentation part       36.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1156.58327098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.81590978
  PAW double counting   =      3616.17691320    -4285.66495278
  entropy T*S    EENTRO =        -0.00248141
  eigenvalues    EBANDS =       100.18308588
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       254.64107439 eV

  energy without entropy =      254.64355580  energy(sigma->0) =      254.64231510


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




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


     EDDAV:  cpu time      0.2213: real time      0.2215
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2215: real time      0.2217

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.2518538E+03  (-0.2418901E+03)
 number of electron      36.0000000 magnetization 
 augmentation part       36.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1156.58327098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.81590978
  PAW double counting   =      3616.17691320    -4285.66495278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -151.67319957
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.78727036 eV

  energy without entropy =        2.78727036  energy(sigma->0) =        2.78727036


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




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


     EDDAV:  cpu time      0.2433: real time      0.2433
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2435: real time      0.2435

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3019197E+02  (-0.2994573E+02)
 number of electron      36.0000000 magnetization 
 augmentation part       36.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1156.58327098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.81590978
  PAW double counting   =      3616.17691320    -4285.66495278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -181.86517073
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.40470080 eV

  energy without entropy =      -27.40470080  energy(sigma->0) =      -27.40470080


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




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


     EDDAV:  cpu time      0.2453: real time      0.2453
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2455: real time      0.2455

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.8955967E+00  (-0.8946808E+00)
 number of electron      36.0000000 magnetization 
 augmentation part       36.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1156.58327098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.81590978
  PAW double counting   =      3616.17691320    -4285.66495278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.76076743
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -28.30029751 eV

  energy without entropy =      -28.30029751  energy(sigma->0) =      -28.30029751


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




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


     EDDAV:  cpu time      0.2464: real time      0.2464
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0204: real time      0.0204
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.2685: real time      0.2685

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1749187E-01  (-0.1747791E-01)
 number of electron      35.9999984 magnetization 
 augmentation part       17.6992719 magnetization 

 Broyden mixing:
  rms(total) = 0.10941E+01    rms(broyden)= 0.10938E+01
  rms(prec ) = 0.23458E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1156.58327098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.81590978
  PAW double counting   =      3616.17691320    -4285.66495278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.77825930
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -28.31778937 eV

  energy without entropy =      -28.31778937  energy(sigma->0) =      -28.31778937


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




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


    POTLOK:  cpu time      0.0253: real time      0.0253
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      0.3212: real time      0.3212
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0197: real time      0.0197
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.3718: real time      0.3719

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.4127324E+01  (-0.1260677E+01)
 number of electron      35.9999982 magnetization 
 augmentation part       17.4293025 magnetization 

 Broyden mixing:
  rms(total) = 0.30795E+00    rms(broyden)= 0.30759E+00
  rms(prec ) = 0.43769E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9418
  0.9418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1164.65443945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.24208060
  PAW double counting   =      3864.57658431    -4531.98408750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -174.08647411
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.19046544 eV

  energy without entropy =      -24.19046544  energy(sigma->0) =      -24.19046544


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




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


    POTLOK:  cpu time      0.0251: real time      0.0251
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      0.2227: real time      0.2234
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0197: real time      0.0197
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.2732: real time      0.2738

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.1122893E+00  (-0.1574785E+00)
 number of electron      35.9999982 magnetization 
 augmentation part       17.3905951 magnetization 

 Broyden mixing:
  rms(total) = 0.27259E+00    rms(broyden)= 0.27258E+00
  rms(prec ) = 0.35886E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4155
  1.1941  1.6370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1164.27098884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.22830303
  PAW double counting   =      4092.77085532    -4765.32252598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -169.42426895
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.30275471 eV

  energy without entropy =      -24.30275471  energy(sigma->0) =      -24.30275471


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




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


    POTLOK:  cpu time      0.0249: real time      0.0249
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      0.3087: real time      0.3087
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0197: real time      0.0197
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.3590: real time      0.3590

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.3538333E-02  (-0.1825959E-01)
 number of electron      35.9999982 magnetization 
 augmentation part       17.4048773 magnetization 

 Broyden mixing:
  rms(total) = 0.76107E-01    rms(broyden)= 0.76093E-01
  rms(prec ) = 0.15370E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5152
  2.5601  0.9927  0.9927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1160.91894753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       129.96397616
  PAW double counting   =      4533.27038808    -5211.50023468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.83026910
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.29921638 eV

  energy without entropy =      -24.29921638  energy(sigma->0) =      -24.29921638


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




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


    POTLOK:  cpu time      0.0249: real time      0.0249
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      0.3269: real time      0.3271
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0198: real time      0.0198
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.3773: real time      0.3775

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.1628291E-01  (-0.7147127E-02)
 number of electron      35.9999982 magnetization 
 augmentation part       17.3909987 magnetization 

 Broyden mixing:
  rms(total) = 0.33327E-01    rms(broyden)= 0.33317E-01
  rms(prec ) = 0.36161E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6283
  2.5235  1.8117  1.0891  1.0891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1161.36852202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.05312267
  PAW double counting   =      4537.06822632    -5214.63027787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.12135326
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.28293347 eV

  energy without entropy =      -24.28293347  energy(sigma->0) =      -24.28293347


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




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


    POTLOK:  cpu time      0.0248: real time      0.0248
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      0.2188: real time      0.2188
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0196: real time      0.0196
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.2689: real time      0.2689

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.7897001E-03  (-0.4037663E-03)
 number of electron      35.9999982 magnetization 
 augmentation part       17.3910011 magnetization 

 Broyden mixing:
  rms(total) = 0.95036E-02    rms(broyden)= 0.95025E-02
  rms(prec ) = 0.17185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6662
  2.8031  2.4421  1.0241  1.0241  1.0379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1161.51670670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.04977242
  PAW double counting   =      4514.48483509    -5192.02104865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.99644603
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.28372317 eV

  energy without entropy =      -24.28372317  energy(sigma->0) =      -24.28372317


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




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


    POTLOK:  cpu time      0.0251: real time      0.0251
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      0.2881: real time      0.2881
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0197: real time      0.0197
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      0.3385: real time      0.3385

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1108796E-03  (-0.1184934E-03)
 number of electron      35.9999982 magnetization 
 augmentation part       17.3897251 magnetization 

 Broyden mixing:
  rms(total) = 0.30212E-02    rms(broyden)= 0.30158E-02
  rms(prec ) = 0.36667E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5820
  2.6064  2.2819  1.5097  1.0586  1.0586  0.9769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1161.65135413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.06183687
  PAW double counting   =      4507.33901390    -5184.72572262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.02325702
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.28361229 eV

  energy without entropy =      -24.28361229  energy(sigma->0) =      -24.28361229


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




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


    POTLOK:  cpu time      0.0249: real time      0.0249
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      0.2211: real time      0.2211
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0198: real time      0.0198
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.2716: real time      0.2716

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.1108662E-04  (-0.1248108E-04)
 number of electron      35.9999982 magnetization 
 augmentation part       17.3896238 magnetization 

 Broyden mixing:
  rms(total) = 0.17555E-02    rms(broyden)= 0.17551E-02
  rms(prec ) = 0.29485E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8574
  3.8804  2.7094  2.4076  1.0285  1.0285  1.0552  0.8923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1161.67242122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.06282923
  PAW double counting   =      4508.85070721    -5186.24066778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.99994152
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.28362338 eV

  energy without entropy =      -24.28362338  energy(sigma->0) =      -24.28362338


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




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


    POTLOK:  cpu time      0.0248: real time      0.0248
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      0.2779: real time      0.2779
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0197: real time      0.0197
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      0.3283: real time      0.3283

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.8230172E-06  (-0.4128933E-05)
 number of electron      35.9999982 magnetization 
 augmentation part       17.3900507 magnetization 

 Broyden mixing:
  rms(total) = 0.16481E-02    rms(broyden)= 0.16479E-02
  rms(prec ) = 0.20281E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6418
  3.2519  2.4507  2.4507  1.0648  1.0648  0.9434  0.9539  0.9539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1161.71445634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.06233676
  PAW double counting   =      4509.89172804    -5187.28031227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.95879110
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.28362420 eV

  energy without entropy =      -24.28362420  energy(sigma->0) =      -24.28362420


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




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


    POTLOK:  cpu time      0.0249: real time      0.0249
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      0.2612: real time      0.2613
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2902: real time      0.2903

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.2423185E-06  (-0.7282878E-06)
 number of electron      35.9999982 magnetization 
 augmentation part       17.3900507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.47775817
  Ewald energy   TEWEN  =     -3172.48594428
  -Hartree energ DENC   =     -1161.71128955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.06272412
  PAW double counting   =      4509.20676777    -5186.59830395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.95939305
  atomic energy  EATOM  =      4826.72405682
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.28362396 eV

  energy without entropy =      -24.28362396  energy(sigma->0) =      -24.28362396


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.5014       2 -63.5014       3 -62.0373       4 -62.0373
 
 
 
 E-fermi :   5.5886     XC(G=0): -11.6629     alpha+bet :-13.3924

 val. band max:        5.3128744717   @ k =   0.0000   0.0000   0.0000
 cond. band min:       7.2185003696   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.9056258979
 Fermi energy:         5.5885634967

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6601      2.00000
      2      -9.7428      2.00000
      3      -8.1292      2.00000
      4      -8.1143      2.00000
      5      -8.1143      2.00000
      6      -8.0533      2.00000
      7      -8.0533      2.00000
      8      -7.8643      2.00000
      9      -7.8643      2.00000
     10      -7.7660      2.00000
     11      -7.7660      2.00000
     12      -6.5244      2.00000
     13      -1.7279      2.00000
     14       4.2779      2.00000
     15       4.2779      2.00000
     16       5.2813      2.00000
     17       5.3129      2.00000
     18       5.3129      2.00000
     19       7.2185      0.00000
     20       9.5382      0.00000
     21      14.5108      0.00000
     22      15.1789      0.00000
     23      15.1790      0.00000
     24      16.0360      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3099      2.00000
      2      -9.6615      2.00000
      3      -8.0885      2.00000
      4      -8.0693      2.00000
      5      -8.0163      2.00000
      6      -7.9828      2.00000
      7      -7.9580      2.00000
      8      -7.8929      2.00000
      9      -7.8591      2.00000
     10      -7.8090      2.00000
     11      -7.7585      2.00000
     12      -6.2697      2.00000
     13      -1.1858      2.00000
     14       2.0756      2.00000
     15       3.1260      2.00000
     16       3.5953      2.00000
     17       4.8634      2.00000
     18       4.9739      2.00000
     19       9.1020      0.00000
     20      11.0744      0.00000
     21      13.1173      0.00000
     22      14.0529      0.00000
     23      15.5461      0.00000
     24      15.9105      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8183      2.00000
      2      -9.5831      2.00000
      3      -8.0627      2.00000
      4      -8.0415      2.00000
      5      -7.9516      2.00000
      6      -7.9004      2.00000
      7      -7.8742      2.00000
      8      -7.8615      2.00000
      9      -7.7922      2.00000
     10      -7.7439      2.00000
     11      -7.0748      2.00000
     12      -5.9514      2.00000
     13      -0.8733      2.00000
     14       0.3180      2.00000
     15       0.9470      2.00000
     16       2.7078      2.00000
     17       3.5645      2.00000
     18       4.4103      2.00000
     19      10.3482      0.00000
     20      10.9012      0.00000
     21      11.6102      0.00000
     22      13.7993      0.00000
     23      15.6483      0.00000
     24      15.8021      0.00000

 k-point     4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8951      2.00000
      2      -9.5942      2.00000
      3      -8.0769      2.00000
      4      -8.0160      2.00000
      5      -7.9533      2.00000
      6      -7.9238      2.00000
      7      -7.9092      2.00000
      8      -7.8519      2.00000
      9      -7.8169      2.00000
     10      -7.7782      2.00000
     11      -7.3640      2.00000
     12      -5.9198      2.00000
     13      -0.4854      2.00000
     14       0.9637      2.00000
     15       0.9665      2.00000
     16       2.2972      2.00000
     17       3.8695      2.00000
     18       4.0515      2.00000
     19      10.9340      0.00000
     20      11.8738      0.00000
     21      12.7378      0.00000
     22      12.8923      0.00000
     23      15.0414      0.00000
     24      15.6408      0.00000

 k-point     5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6841      2.00000
      2      -9.5842      2.00000
      3      -8.1009      2.00000
      4      -7.9846      2.00000
      5      -7.9023      2.00000
      6      -7.8993      2.00000
      7      -7.8719      2.00000
      8      -7.8640      2.00000
      9      -7.8068      2.00000
     10      -7.7716      2.00000
     11      -6.4179      2.00000
     12      -5.9916      2.00000
     13      -0.7288      2.00000
     14       0.1413      2.00000
     15       0.8916      2.00000
     16       1.7865      2.00000
     17       2.8763      2.00000
     18       3.1779      2.00000
     19      10.8073      0.00000
     20      12.2009      0.00000
     21      12.4151      0.00000
     22      13.6766      0.00000
     23      14.9992      0.00000
     24      15.4503      0.00000

 k-point     6 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -10.5451      2.00000
      2      -9.7890      2.00000
      3      -8.1121      2.00000
      4      -8.1121      2.00000
      5      -8.0954      2.00000
      6      -8.0625      2.00000
      7      -8.0625      2.00000
      8      -7.8515      2.00000
      9      -7.8515      2.00000
     10      -7.7723      2.00000
     11      -7.7723      2.00000
     12      -6.9055      2.00000
     13      -1.0243      2.00000
     14       4.2042      2.00000
     15       4.3722      2.00000
     16       4.3722      2.00000
     17       5.2096      2.00000
     18       5.2096      2.00000
     19       8.1097      0.00000
     20       9.6156      0.00000
     21      14.2392      0.00000
     22      15.1715      0.00000
     23      15.2294      0.00000
     24      15.2294      0.00000

 k-point     7 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -10.2175      2.00000
      2      -9.6877      2.00000
      3      -8.0854      2.00000
      4      -8.0630      2.00000
      5      -8.0276      2.00000
      6      -7.9929      2.00000
      7      -7.9492      2.00000
      8      -7.8633      2.00000
      9      -7.8481      2.00000
     10      -7.7971      2.00000
     11      -7.7669      2.00000
     12      -6.6083      2.00000
     13      -0.6315      2.00000
     14       2.2367      2.00000
     15       2.7590      2.00000
     16       3.7142      2.00000
     17       4.6660      2.00000
     18       4.8270      2.00000
     19       9.3625      0.00000
     20      11.1417      0.00000
     21      12.9792      0.00000
     22      13.7539      0.00000
     23      15.2977      0.00000
     24      16.0134      0.00000

 k-point     8 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -9.7756      2.00000
      2      -9.5856      2.00000
      3      -8.0711      2.00000
      4      -8.0244      2.00000
      5      -7.9735      2.00000
      6      -7.9148      2.00000
      7      -7.8871      2.00000
      8      -7.8304      2.00000
      9      -7.7902      2.00000
     10      -7.7526      2.00000
     11      -7.0101      2.00000
     12      -6.1071      2.00000
     13      -1.0533      2.00000
     14       0.0913      2.00000
     15       1.4907      2.00000
     16       2.8497      2.00000
     17       3.8290      2.00000
     18       4.2202      2.00000
     19       9.8135      0.00000
     20      10.6851      0.00000
     21      12.4805      0.00000
     22      13.4010      0.00000
     23      15.5173      0.00000
     24      16.1280      0.00000

 k-point     9 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -9.8424      2.00000
      2      -9.5997      2.00000
      3      -8.0594      2.00000
      4      -8.0275      2.00000
      5      -7.9648      2.00000
      6      -7.9506      2.00000
      7      -7.8766      2.00000
      8      -7.8745      2.00000
      9      -7.7997      2.00000
     10      -7.7917      2.00000
     11      -7.2901      2.00000
     12      -6.1489      2.00000
     13      -0.4869      2.00000
     14       0.7703      2.00000
     15       1.5761      2.00000
     16       2.2484      2.00000
     17       3.6335      2.00000
     18       4.2175      2.00000
     19      10.7331      0.00000
     20      11.7789      0.00000
     21      12.9010      0.00000
     22      13.0117      0.00000
     23      14.8620      0.00000
     24      15.1540      0.00000

 k-point    10 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -9.6580      2.00000
      2      -9.5774      2.00000
      3      -8.0777      2.00000
      4      -8.0025      2.00000
      5      -7.9480      2.00000
      6      -7.8899      2.00000
      7      -7.8833      2.00000
      8      -7.8277      2.00000
      9      -7.8050      2.00000
     10      -7.7887      2.00000
     11      -6.3838      2.00000
     12      -6.0338      2.00000
     13      -0.9382      2.00000
     14      -0.2501      2.00000
     15       1.0192      2.00000
     16       2.3966      2.00000
     17       2.8264      2.00000
     18       3.3930      2.00000
     19      10.7683      0.00000
     20      12.3657      0.00000
     21      12.4230      0.00000
     22      13.2146      0.00000
     23      14.7161      0.00000
     24      15.0799      0.00000

 k-point    11 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -10.2572      2.00000
      2      -9.9583      2.00000
      3      -8.1024      2.00000
      4      -8.1024      2.00000
      5      -8.0833      2.00000
      6      -8.0833      2.00000
      7      -7.9417      2.00000
      8      -7.8218      2.00000
      9      -7.8218      2.00000
     10      -7.7918      2.00000
     11      -7.7918      2.00000
     12      -7.5409      2.00000
     13       0.5616      2.00000
     14       2.4184      2.00000
     15       4.6236      2.00000
     16       4.6236      2.00000
     17       4.9435      2.00000
     18       4.9435      2.00000
     19       9.2177      0.00000
     20       9.6808      0.00000
     21      13.7904      0.00000
     22      14.0235      0.00000
     23      15.4708      0.00000
     24      15.4708      0.00000

 k-point    12 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -9.9980      2.00000
      2      -9.7921      2.00000
      3      -8.0700      2.00000
      4      -8.0476      2.00000
      5      -8.0444      2.00000
      6      -8.0176      2.00000
      7      -7.9187      2.00000
      8      -7.8755      2.00000
      9      -7.8209      2.00000
     10      -7.7900      2.00000
     11      -7.6326      2.00000
     12      -7.2142      2.00000
     13       0.5444      2.00000
     14       1.7028      2.00000
     15       3.0013      2.00000
     16       3.9242      2.00000
     17       4.0366      2.00000
     18       4.4599      2.00000
     19      10.1170      0.00000
     20      10.9511      0.00000
     21      12.7532      0.00000
     22      13.2320      0.00000
     23      15.1180      0.00000
     24      15.7090      0.00000

 k-point    13 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -9.6831      2.00000
      2      -9.6109      2.00000
      3      -8.0732      2.00000
      4      -8.0388      2.00000
      5      -7.9798      2.00000
      6      -7.9262      2.00000
      7      -7.8701      2.00000
      8      -7.8308      2.00000
      9      -7.7829      2.00000
     10      -7.7694      2.00000
     11      -6.8035      2.00000
     12      -6.4626      2.00000
     13      -1.0050      2.00000
     14      -0.5487      2.00000
     15       2.7560      2.00000
     16       3.2374      2.00000
     17       3.7569      2.00000
     18       3.7580      2.00000
     19       9.6007      0.00000
     20      10.2962      0.00000
     21      12.8463      0.00000
     22      13.3146      0.00000
     23      15.3005      0.00000
     24      15.4161      0.00000

 k-point    14 :       0.2000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.7274      2.00000
      2      -9.6353      2.00000
      3      -8.0316      2.00000
      4      -8.0217      2.00000
      5      -7.9916      2.00000
      6      -7.9709      2.00000
      7      -7.8979      2.00000
      8      -7.8844      2.00000
      9      -7.7912      2.00000
     10      -7.7869      2.00000
     11      -7.0488      2.00000
     12      -6.6282      2.00000
     13      -0.2517      2.00000
     14       0.2464      2.00000
     15       2.5065      2.00000
     16       2.7760      2.00000
     17       3.1450      2.00000
     18       3.9559      2.00000
     19      10.7534      0.00000
     20      11.3380      0.00000
     21      13.1083      0.00000
     22      13.1688      0.00000
     23      14.6077      0.00000
     24      14.7051      0.00000

 k-point    15 :       0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -9.6058      2.00000
      2      -9.5751      2.00000
      3      -8.0339      2.00000
      4      -8.0063      2.00000
      5      -7.9998      2.00000
      6      -7.9317      2.00000
      7      -7.8566      2.00000
      8      -7.8356      2.00000
      9      -7.7991      2.00000
     10      -7.7955      2.00000
     11      -6.2851      2.00000
     12      -6.1482      2.00000
     13      -1.0882      2.00000
     14      -0.8287      2.00000
     15       1.4826      2.00000
     16       2.1681      2.00000
     17       3.4269      2.00000
     18       3.8695      2.00000
     19      10.7057      0.00000
     20      11.4307      0.00000
     21      13.1827      0.00000
     22      13.2043      0.00000
     23      14.1934      0.00000
     24      14.5058      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
-11.340   0.000   0.000  -0.001   0.000   0.408  -0.000  -0.000
  0.000 -11.345   0.000  -0.000  -0.001  -0.000   0.411  -0.000
  0.000   0.000 -11.343  -0.000  -0.000  -0.000  -0.000   0.410
 -0.001  -0.000  -0.000 -11.345   0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000   0.000 -11.340  -0.000   0.001   0.000
  0.408  -0.000  -0.000   0.001  -0.000   4.912   0.000   0.000
 -0.000   0.411  -0.000   0.000   0.001   0.000   4.910  -0.000
 -0.000  -0.000   0.410   0.000   0.000   0.000  -0.000   4.911
  0.001   0.000   0.000   0.411  -0.000  -0.001  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.408  -0.000  -0.001  -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  -0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000   0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000
 -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.002   0.000
 -0.000  -0.000   0.001   0.000   0.000   0.000   0.000  -0.004
  0.001  -0.000   0.000  -0.001  -0.000  -0.003   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.013   0.000  -0.000  -0.003   0.000   0.035   0.000   0.000  -0.011   0.000   0.000   0.000   0.000  -0.000  -0.018   0.000
  0.000   2.011  -0.000   0.000  -0.003   0.000   0.027  -0.000   0.000  -0.011  -0.000   0.000   0.012  -0.000  -0.000   0.002
 -0.000  -0.000   2.014   0.000   0.000  -0.000  -0.000   0.042   0.000   0.000  -0.001  -0.000  -0.000  -0.022   0.000  -0.000
 -0.003   0.000   0.000   2.011   0.000  -0.011   0.000   0.000   0.027  -0.000   0.000  -0.000  -0.000  -0.000   0.012   0.000
  0.000  -0.003   0.000   0.000   2.013   0.000  -0.011   0.000  -0.000   0.035  -0.000   0.000  -0.018  -0.000   0.000  -0.003
  0.035   0.000   0.000  -0.011   0.000   0.095   0.000   0.000  -0.036   0.000   0.000   0.000   0.000   0.000  -0.206   0.000
  0.000   0.027  -0.000   0.000  -0.011   0.000   0.066  -0.000   0.000  -0.036  -0.000   0.000   0.141  -0.000   0.000   0.003
 -0.000  -0.000   0.042   0.000   0.000   0.000  -0.000   0.120   0.000   0.000  -0.007  -0.000  -0.000  -0.247   0.000  -0.000
 -0.011   0.000  -0.000   0.027  -0.000  -0.036   0.000   0.000   0.066   0.000   0.000   0.000   0.000   0.000   0.141   0.000
  0.000  -0.011   0.000  -0.000   0.035   0.000  -0.036   0.000   0.000   0.095   0.000   0.000  -0.206  -0.000   0.000  -0.005
  0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.007   0.000   0.000   1.321   0.040   0.000  -0.003   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.040   0.002   0.000   0.000   0.000   0.000
  0.000   0.012  -0.000   0.000  -0.018   0.000   0.141  -0.000  -0.000  -0.206   0.000   0.000   1.063   0.000   0.000   0.024
  0.000   0.000  -0.022   0.000  -0.000   0.000  -0.000  -0.247   0.000  -0.000  -0.003   0.000   0.000   1.042   0.000   0.000
 -0.018   0.000  -0.000   0.012   0.000  -0.206   0.000  -0.000   0.141   0.000   0.000   0.000   0.000   0.000   1.063   0.000
 -0.000   0.002  -0.000   0.000  -0.003   0.000   0.003  -0.000  -0.000  -0.005   0.000   0.000   0.024   0.000   0.000   0.001
  0.000  -0.000  -0.003   0.000  -0.000   0.000   0.000  -0.006   0.000  -0.000  -0.000   0.000  -0.000   0.023   0.000  -0.000
 -0.003   0.000   0.000   0.002   0.000  -0.005   0.000  -0.000   0.003   0.000   0.000   0.000   0.000   0.000   0.024   0.000


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


    CHARGE:  cpu time      0.0200: real time      0.0200
    FORLOC:  cpu time      0.0025: real time      0.0025
    FORNL :  cpu time      0.0260: real time      0.0260
    STRESS:  cpu time      0.1636: real time      0.1636
    FORCOR:  cpu time      0.0270: real time      0.0270
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0017: real time      0.0017
    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   197.47776   197.47776   197.47776
  Ewald   -1067.15189 -1067.15189 -1038.18433     0.00000     0.00000     0.00000
  Hartree   379.25899   379.25899   403.19902    -0.00000    -0.00000    -0.00000
  E(xc)    -201.14904  -201.14906  -201.13255    -0.00002     0.00000     0.00000
  Local     124.58863   124.58838    71.65411    -0.00022     0.00000    -0.00000
  n-local    -4.52952    -5.42477    -5.42389     1.52803     0.05164     0.15708
  augment   247.55246   247.55267   247.67911     0.00018     0.00000    -0.00000
  Kinetic   322.36252   329.29498   326.23800    -7.08676    -0.80630    -1.31401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.42848     1.42848     1.50723     0.00000    -0.00000    -0.00000
  in kB      50.04812    50.04812    52.80734     0.00000    -0.00000    -0.00000
  external pressure =       50.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       45.73
      direct lattice vectors                 reciprocal lattice vectors
     3.190000000  0.000000000  0.000000000     0.313479624  0.180987545  0.000000000
    -1.595000000  2.762621038  0.000000000     0.000000000  0.361975090  0.000000000
     0.000000000  0.000000000  5.189000000     0.000000000  0.000000000  0.192715359

  length of vectors
     3.190000000  3.190000000  5.189000000     0.361975090  0.361975090  0.192715359


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.225E-06 0.211E-06 0.341E+01   0.117E-10 -.666E-11 -.351E+01   -.328E-16 -.471E-17 0.963E-01   -.548E-07 0.316E-07 -.159E-03
   0.703E-07 0.300E-06 0.341E+01   -.117E-10 0.670E-11 -.351E+01   -.350E-16 -.205E-16 0.963E-01   0.548E-07 -.316E-07 -.159E-03
   0.865E-06 -.161E-06 -.326E+01   -.106E-10 0.599E-11 0.351E+01   0.183E-16 -.323E-17 -.246E+00   0.194E-07 -.112E-07 0.245E-04
   -.572E-06 0.668E-06 -.326E+01   0.106E-10 -.604E-11 0.351E+01   -.390E-17 -.160E-17 -.246E+00   -.194E-07 0.112E-07 0.245E-04
 -----------------------------------------------------------------------------------------------
   0.588E-06 0.102E-05 0.301E+00   -.310E-14 0.356E-14 0.444E-15   -.534E-16 -.300E-16 -.300E+00   -.333E-15 -.748E-13 -.270E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.006165
      0.00000      1.84175      2.59450         0.000000     -0.000000     -0.006165
      0.00000      1.84175      0.63825        -0.000000     -0.000000      0.006165
      0.00000      0.00000      3.23275        -0.000000      0.000000      0.006165
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000394


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -24.28362396 eV

  energy  without entropy=      -24.28362396  energy(sigma->0) =      -24.28362396
 


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


    POTLOK:  cpu time      0.0291: real time      0.0291


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time      4.4206: real time      4.4808
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    42246. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       5173. kBytes
   fftplans                                :       1680. kBytes
   grid                                    :       3557. kBytes
   one-center                              :         62. kBytes
   wavefun                                 :       1774. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        4.667
                            User time (sec):        4.594
                          System time (sec):        0.073
                         Elapsed time (sec):        4.973
  
                   Maximum memory used (kb):      116648.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        12979
                          Major page faults:           22
                 Voluntary context switches:          141
