 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.07  02:34:46
 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 = Si actual labels PBE
   ENCUT = 450
   EDIFF = 1E-6
   PREC = Accurate
   ISYM = 0
   ISIF = 2
   NSW = 0
   IBRION = -1
   ISMEAR = 0
   SIGMA = 0.05
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LREAL = .FALSE.
   ADDGRID = .TRUE.
   ALGO = Normal
   NELM = 120
   NCORE = 1
   GGA = PE
   KSPACING = 0.5
   KGAMMA = .TRUE.

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 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 =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  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 Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0009 (will be added to EATOM!!)
 
 
 POSCAR: Si8
  positions in cartesian coordinates
  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  0.998  0.997  0.997-   4 2.27   6 2.28   8 2.29   2 2.30
   2  0.245  0.249  0.244-   1 2.30   5 2.31   7 2.32   3 2.34
   3  0.992  0.512  0.491-   8 2.28   6 2.33   2 2.34   4 2.37
   4  0.253  0.749  0.762-   1 2.27   7 2.28   5 2.37   3 2.37
   5  0.501  0.997  0.488-   8 2.22   2 2.31   4 2.37   6 2.37
   6  0.754  0.250  0.751-   1 2.28   7 2.29   3 2.33   5 2.37
   7  0.508  0.498  0.000-   8 2.27   4 2.28   6 2.29   2 2.32
   8  0.741  0.756  0.245-   5 2.22   7 2.27   3 2.28   1 2.29
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :     150.7125

  direct lattice vectors                    reciprocal lattice vectors
     5.305869743  0.000000000  0.000000000     0.188470514 -0.000197156 -0.000371647
     0.005585135  5.339100107  0.000000000     0.000000000  0.187297481 -0.000678147
     0.010511027  0.019262657  5.320158224     0.000000000  0.000000000  0.187964335

  length of vectors
     5.305869743  5.339103028  5.320203479     0.188470984  0.187298709  0.187964335

  position of ions in fractional coordinates (direct lattice)
     0.998101832  0.996762361  0.996538031
     0.244879046  0.249432947  0.243607416
     0.992259909  0.511956287  0.490801192
     0.253408903  0.748921358  0.762298757
     0.501301122  0.996755748  0.487538132
     0.754182765  0.249937875  0.750502115
     0.507673006  0.498280533  0.000018446
     0.740996768  0.756311657  0.244844222

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    3    3    3

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.062823505 -0.000065719 -0.000123882     0.333333333  0.000000000 -0.000000000
     0.000000000  0.062432494 -0.000226049     0.000000000  0.333333333 -0.000000000
     0.000000000  0.000000000  0.062654778     0.000000000  0.000000000  0.333333333

  Length of vectors
     0.062823661  0.062432903  0.062654778

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     14 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.333333  0.000000  0.333333      2.000000
 -0.333333  0.000000  0.333333      2.000000
  0.000000  0.333333  0.333333      2.000000
  0.333333  0.333333  0.333333      2.000000
 -0.333333  0.333333  0.333333      2.000000
  0.000000 -0.333333  0.333333      2.000000
  0.333333 -0.333333  0.333333      2.000000
 -0.333333 -0.333333  0.333333      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062824 -0.000066 -0.000124      2.000000
  0.000000  0.062432 -0.000226      2.000000
  0.062824  0.062367 -0.000350      2.000000
 -0.062824  0.062498 -0.000102      2.000000
  0.000000  0.000000  0.062655      2.000000
  0.062824 -0.000066  0.062531      2.000000
 -0.062824  0.000066  0.062779      2.000000
  0.000000  0.062432  0.062429      2.000000
  0.062824  0.062367  0.062305      2.000000
 -0.062824  0.062498  0.062553      2.000000
  0.000000 -0.062432  0.062881      2.000000
  0.062824 -0.062498  0.062757      2.000000
 -0.062824 -0.062367  0.063005      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=     21
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  64000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 113771
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=   80
   support grid    NGXF=   160 NGYF=  160 NGZF=  160
   ions per type =               8
   NGX,Y,Z   is equivalent  to a cutoff of  12.53, 12.45, 12.50 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.07, 24.91, 25.00 a.u.

 SYSTEM =  Si actual labels PBE                    
 POSCAR =  Si8                                     

 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  =  450.0 eV  33.07 Ry    5.75 a.u.   9.18  9.23  9.20*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    120;   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

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = 0.1E-04   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   =      0    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=  -0.643E-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 =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      32.0000    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 =  0.12E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      18.84       127.13
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.976656  1.845613 12.978020  0.953858
  Thomas-Fermi vector in A             =   2.107292
 
 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             5
 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  :      450.00
  volume of cell :      150.71
      direct lattice vectors                 reciprocal lattice vectors
     5.305869743  0.000000000  0.000000000     0.188470514 -0.000197156 -0.000371647
     0.005585135  5.339100107  0.000000000     0.000000000  0.187297481 -0.000678147
     0.010511027  0.019262657  5.320158224     0.000000000  0.000000000  0.187964335

  length of vectors
     5.305869743  5.339103028  5.320203479     0.188470984  0.187298709  0.187964335


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.037
   0.06282350 -0.00006572 -0.00012388       0.074
   0.00000000  0.06243249 -0.00022605       0.074
   0.06282350  0.06236678 -0.00034993       0.074
  -0.06282350  0.06249821 -0.00010217       0.074
   0.00000000  0.00000000  0.06265478       0.074
   0.06282350 -0.00006572  0.06253090       0.074
  -0.06282350  0.00006572  0.06277866       0.074
   0.00000000  0.06243249  0.06242873       0.074
   0.06282350  0.06236678  0.06230485       0.074
  -0.06282350  0.06249821  0.06255261       0.074
   0.00000000 -0.06243249  0.06288083       0.074
   0.06282350 -0.06249821  0.06275694       0.074
  -0.06282350 -0.06236678  0.06300471       0.074
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.074
   0.00000000  0.33333333  0.00000000       0.074
   0.33333333  0.33333333  0.00000000       0.074
  -0.33333333  0.33333333  0.00000000       0.074
   0.00000000  0.00000000  0.33333333       0.074
   0.33333333  0.00000000  0.33333333       0.074
  -0.33333333  0.00000000  0.33333333       0.074
   0.00000000  0.33333333  0.33333333       0.074
   0.33333333  0.33333333  0.33333333       0.074
  -0.33333333  0.33333333  0.33333333       0.074
   0.00000000 -0.33333333  0.33333333       0.074
   0.33333333 -0.33333333  0.33333333       0.074
  -0.33333333 -0.33333333  0.33333333       0.074
 
 position of ions in fractional coordinates (direct lattice) 
   0.99810183  0.99676236  0.99653803
   0.24487905  0.24943295  0.24360742
   0.99225991  0.51195629  0.49080119
   0.25340890  0.74892136  0.76229876
   0.50130112  0.99675575  0.48753813
   0.75418277  0.24993788  0.75050212
   0.50767301  0.49828053  0.00001845
   0.74099677  0.75631166  0.24484422
 
 position of ions in cartesian coordinates  (Angst):
   5.31184000  5.34101000  5.30174000
   1.30325000  1.33644000  1.29603000
   5.27282000  2.74284000  2.61114000
   1.35675000  4.01325000  4.05555000
   2.67053000  5.33117000  2.59378000
   4.01088000  1.34890000  3.99279000
   2.69643000  2.66037000  0.00009814
   3.93843000  4.04274000  1.30261000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    3251
 k-point     2 :   0.3333 0.0000 0.0000  plane waves:    3255
 k-point     3 :   0.0000 0.3333 0.0000  plane waves:    3258
 k-point     4 :   0.3333 0.3333 0.0000  plane waves:    3271
 k-point     5 :  -0.3333 0.3333 0.0000  plane waves:    3275
 k-point     6 :   0.0000 0.0000 0.3333  plane waves:    3254
 k-point     7 :   0.3333 0.0000 0.3333  plane waves:    3274
 k-point     8 :  -0.3333 0.0000 0.3333  plane waves:    3273
 k-point     9 :   0.0000 0.3333 0.3333  plane waves:    3274
 k-point    10 :   0.3333 0.3333 0.3333  plane waves:    3263
 k-point    11 :  -0.3333 0.3333 0.3333  plane waves:    3268
 k-point    12 :   0.0000-0.3333 0.3333  plane waves:    3273
 k-point    13 :   0.3333-0.3333 0.3333  plane waves:    3269
 k-point    14 :  -0.3333-0.3333 0.3333  plane waves:    3269

 maximum and minimum number of plane-waves per node :      3275     3251

 maximum number of plane-waves:      3275
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=    9
   IXMIN=   -9   IYMIN=   -9   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   152474. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3353. kBytes
   fftplans                                :      75820. kBytes
   grid                                    :      27571. kBytes
   one-center                              :         24. kBytes
   wavefun                                 :      15706. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 19
  (NGX  = 80   NGY  = 80   NGZ  = 80)
  gives a total of   6859 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      32.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        110234 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.333
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0047: real time      0.0047


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




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


    POTLOK:  cpu time      0.0423: real time      0.0423
    SETDIJ:  cpu time      0.1493: real time      0.1489
     EDDAV:  cpu time      0.5809: real time      0.5819
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.7729: real time      0.7735

 eigenvalue-minimisations  :   588
 total energy-change (2. order) : 0.7383190E+02  (-0.1146895E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.29503694
  Ewald energy   TEWEN  =      -932.36965373
  -Hartree energ DENC   =       -40.73731253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -73.43548481
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00417069
  eigenvalues    EBANDS =       140.80952431
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        73.83190398 eV

  energy without entropy =       73.83607467  energy(sigma->0) =       73.83398933


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




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


     EDDAV:  cpu time      0.4303: real time      0.4299
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.4306: real time      0.4303

 eigenvalue-minimisations  :   783
 total energy-change (2. order) :-0.1119708E+03  (-0.1059182E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.29503694
  Ewald energy   TEWEN  =      -932.36965373
  -Hartree energ DENC   =       -40.73731253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -73.43548481
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00012719
  eigenvalues    EBANDS =        28.83469200
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -38.13888482 eV

  energy without entropy =      -38.13875763  energy(sigma->0) =      -38.13882123


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




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


     EDDAV:  cpu time      0.4235: real time      0.4229
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4239: real time      0.4233

 eigenvalue-minimisations  :   755
 total energy-change (2. order) :-0.5415671E+01  (-0.5314031E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.29503694
  Ewald energy   TEWEN  =      -932.36965373
  -Hartree energ DENC   =       -40.73731253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -73.43548481
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        23.41889410
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.55455554 eV

  energy without entropy =      -43.55455554  energy(sigma->0) =      -43.55455554


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




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


     EDDAV:  cpu time      0.4256: real time      0.4252
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4259: real time      0.4255

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.1164606E+00  (-0.1159240E+00)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.29503694
  Ewald energy   TEWEN  =      -932.36965373
  -Hartree energ DENC   =       -40.73731253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -73.43548481
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        23.30243349
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.67101614 eV

  energy without entropy =      -43.67101614  energy(sigma->0) =      -43.67101614


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




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


     EDDAV:  cpu time      0.4169: real time      0.4166
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2042: real time      0.2039
    MIXING:  cpu time      0.0138: real time      0.0138
    --------------------------------------------
      LOOP:  cpu time      0.6352: real time      0.6346

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.2958661E-02  (-0.2957604E-02)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8976117 magnetization 

 Broyden mixing:
  rms(total) = 0.10630E+01    rms(broyden)= 0.10630E+01
  rms(prec ) = 0.14759E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.29503694
  Ewald energy   TEWEN  =      -932.36965373
  -Hartree energ DENC   =       -40.73731253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -73.43548481
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        23.29947483
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.67397480 eV

  energy without entropy =      -43.67397480  energy(sigma->0) =      -43.67397480


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




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


    POTLOK:  cpu time      0.0125: real time      0.0125
    SETDIJ:  cpu time      0.1571: real time      0.1569
     EDDAV:  cpu time      0.4059: real time      0.4055
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1931: real time      0.1928
    MIXING:  cpu time      0.0122: real time      0.0122
    --------------------------------------------
      LOOP:  cpu time      0.7810: real time      0.7803

 eigenvalue-minimisations  :   718
 total energy-change (2. order) : 0.6353748E+00  (-0.3795433E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8707059 magnetization 

 Broyden mixing:
  rms(total) = 0.65673E+00    rms(broyden)= 0.65673E+00
  rms(prec ) = 0.88705E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6013
  2.6013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.29503694
  Ewald energy   TEWEN  =      -932.36965373
  -Hartree energ DENC   =       -47.18871488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.41121515
  PAW double counting   =      1632.17522908    -1491.97885757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        29.91186542
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.03860000 eV

  energy without entropy =      -43.03860000  energy(sigma->0) =      -43.03860000


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




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


    POTLOK:  cpu time      0.0092: real time      0.0091
    SETDIJ:  cpu time      0.1342: real time      0.1340
     EDDAV:  cpu time      0.3769: real time      0.3765
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.2121: real time      0.2119
    MIXING:  cpu time      0.0139: real time      0.0138
    --------------------------------------------
      LOOP:  cpu time      0.7466: real time      0.7457

 eigenvalue-minimisations  :   658
 total energy-change (2. order) : 0.2728285E+00  (-0.7506286E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8360943 magnetization 

 Broyden mixing:
  rms(total) = 0.47643E-01    rms(broyden)= 0.47643E-01
  rms(prec ) = 0.75170E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1330
  2.0215  2.2444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.29503694
  Ewald energy   TEWEN  =      -932.36965373
  -Hartree energ DENC   =       -57.82465534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.68604586
  PAW double counting   =      3993.20336399    -3853.74202056
  entropy T*S    EENTRO =        -0.00008136
  eigenvalues    EBANDS =        39.83057453
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.76577150 eV

  energy without entropy =      -42.76569014  energy(sigma->0) =      -42.76573082


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




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


    POTLOK:  cpu time      0.0093: real time      0.0093
    SETDIJ:  cpu time      0.1631: real time      0.1630
     EDDAV:  cpu time      0.4161: real time      0.4158
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1991: real time      0.1988
    MIXING:  cpu time      0.0143: real time      0.0142
    --------------------------------------------
      LOOP:  cpu time      0.8023: real time      0.8014

 eigenvalue-minimisations  :   739
 total energy-change (2. order) :-0.3093275E-02  (-0.4103324E-02)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8411025 magnetization 

 Broyden mixing:
  rms(total) = 0.16514E-01    rms(broyden)= 0.16514E-01
  rms(prec ) = 0.23174E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1761
  2.7253  1.9015  1.9015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.29503694
  Ewald energy   TEWEN  =      -932.36965373
  -Hartree energ DENC   =       -57.09501177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.74211085
  PAW double counting   =      4016.93209271    -3877.33056694
  entropy T*S    EENTRO =        -0.00003211
  eigenvalues    EBANDS =        39.01367108
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.76886477 eV

  energy without entropy =      -42.76883266  energy(sigma->0) =      -42.76884872


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




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


    POTLOK:  cpu time      0.0095: real time      0.0095
    SETDIJ:  cpu time      0.1635: real time      0.1633
     EDDAV:  cpu time      0.3964: real time      0.3959
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1942: real time      0.1941
    MIXING:  cpu time      0.0138: real time      0.0138
    --------------------------------------------
      LOOP:  cpu time      0.7776: real time      0.7769

 eigenvalue-minimisations  :   698
 total energy-change (2. order) :-0.8894533E-03  (-0.1797061E-03)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8412118 magnetization 

 Broyden mixing:
  rms(total) = 0.12087E-01    rms(broyden)= 0.12087E-01
  rms(prec ) = 0.14108E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8023
  2.5672  2.0164  2.0164  0.6092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.29503694
  Ewald energy   TEWEN  =      -932.36965373
  -Hartree energ DENC   =       -57.37044266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.69285438
  PAW double counting   =      4055.47575384    -3915.88083963
  entropy T*S    EENTRO =        -0.00003190
  eigenvalues    EBANDS =        39.24556740
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.76975423 eV

  energy without entropy =      -42.76972233  energy(sigma->0) =      -42.76973828


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




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


    POTLOK:  cpu time      0.0094: real time      0.0094
    SETDIJ:  cpu time      0.1669: real time      0.1667
     EDDAV:  cpu time      0.4120: real time      0.4116
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.2008: real time      0.2005
    MIXING:  cpu time      0.0119: real time      0.0119
    --------------------------------------------
      LOOP:  cpu time      0.8014: real time      0.8005

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.1319108E-03  (-0.2150268E-04)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8416331 magnetization 

 Broyden mixing:
  rms(total) = 0.54836E-02    rms(broyden)= 0.54836E-02
  rms(prec ) = 0.64908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9901
  3.2022  2.3193  2.2237  1.1027  1.1027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.29503694
  Ewald energy   TEWEN  =      -932.36965373
  -Hartree energ DENC   =       -57.32067296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.69960507
  PAW double counting   =      4019.03984259    -3879.43632613
  entropy T*S    EENTRO =        -0.00002864
  eigenvalues    EBANDS =        39.19381096
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.76988614 eV

  energy without entropy =      -42.76985749  energy(sigma->0) =      -42.76987182


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




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


    POTLOK:  cpu time      0.0093: real time      0.0093
    SETDIJ:  cpu time      0.1347: real time      0.1346
     EDDAV:  cpu time      0.3988: real time      0.3983
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1938: real time      0.1937
    MIXING:  cpu time      0.0142: real time      0.0142
    --------------------------------------------
      LOOP:  cpu time      0.7512: real time      0.7504

 eigenvalue-minimisations  :   703
 total energy-change (2. order) :-0.7012324E-04  (-0.1059807E-04)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8417410 magnetization 

 Broyden mixing:
  rms(total) = 0.91869E-03    rms(broyden)= 0.91869E-03
  rms(prec ) = 0.11665E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8016
  2.8572  2.1794  2.1794  1.5398  1.1941  0.8597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.29503694
  Ewald energy   TEWEN  =      -932.36965373
  -Hartree energ DENC   =       -57.33864023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.69578982
  PAW double counting   =      3998.91537103    -3859.30724131
  entropy T*S    EENTRO =        -0.00002692
  eigenvalues    EBANDS =        39.20327788
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.76995626 eV

  energy without entropy =      -42.76992934  energy(sigma->0) =      -42.76994280


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




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


    POTLOK:  cpu time      0.0094: real time      0.0094
    SETDIJ:  cpu time      0.1663: real time      0.1661
     EDDAV:  cpu time      0.4182: real time      0.4177
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1938: real time      0.1936
    MIXING:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time      0.8023: real time      0.8013

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.1076699E-05  (-0.4803868E-06)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8417178 magnetization 

 Broyden mixing:
  rms(total) = 0.69169E-03    rms(broyden)= 0.69169E-03
  rms(prec ) = 0.77253E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7846
  3.0245  2.3352  2.3352  1.7487  1.2406  0.9041  0.9041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.29503694
  Ewald energy   TEWEN  =      -932.36965373
  -Hartree energ DENC   =       -57.34924563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.69442467
  PAW double counting   =      4002.47103562    -3862.86357355
  entropy T*S    EENTRO =        -0.00002717
  eigenvalues    EBANDS =        39.21318495
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.76995734 eV

  energy without entropy =      -42.76993017  energy(sigma->0) =      -42.76994375


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




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


    POTLOK:  cpu time      0.0093: real time      0.0093
    SETDIJ:  cpu time      0.1658: real time      0.1657
     EDDAV:  cpu time      0.3101: real time      0.3097
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.4856: real time      0.4851

 eigenvalue-minimisations  :   474
 total energy-change (2. order) :-0.5690123E-06  (-0.7989941E-07)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8417178 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.29503694
  Ewald energy   TEWEN  =      -932.36965373
  -Hartree energ DENC   =       -57.35223086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.69439034
  PAW double counting   =      4000.26455827    -3860.65707974
  entropy T*S    EENTRO =        -0.00002708
  eigenvalues    EBANDS =        39.21611874
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.76995791 eV

  energy without entropy =      -42.76993082  energy(sigma->0) =      -42.76994436


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.5513       2 -82.5377       3 -82.5367       4 -82.5412       5 -82.5382
       6 -82.5439       7 -82.5494       8 -82.5567
 
 
 
 E-fermi :   6.7433     XC(G=0):  -9.6454     alpha+bet :-12.7313

 val. band max:        6.6391052796   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.8475706602   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.2084653805
 Fermi energy:         6.7433378776

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9377      2.00000
      2      -1.7934      2.00000
      3      -1.6600      2.00000
      4      -1.5484      2.00000
      5      -1.5103      2.00000
      6      -1.4197      2.00000
      7      -1.3959      2.00000
      8       3.3451      2.00000
      9       3.3946      2.00000
     10       3.4334      2.00000
     11       3.4880      2.00000
     12       3.5128      2.00000
     13       3.5365      2.00000
     14       6.2630      2.00000
     15       6.4658      2.00000
     16       6.6391      1.99680
     17       6.8476      0.00320
     18       6.9355      0.00000
     19       6.9716      0.00000
     20       7.0766      0.00000
     21       7.2029      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4281      2.00000
      2      -3.9153      2.00000
      3      -1.5913      2.00000
      4      -1.4449      2.00000
      5      -1.3647      2.00000
      6      -1.2712      2.00000
      7       1.4103      2.00000
      8       2.5003      2.00000
      9       2.5544      2.00000
     10       2.6046      2.00000
     11       2.6217      2.00000
     12       3.8576      2.00000
     13       3.9301      2.00000
     14       4.4876      2.00000
     15       5.1786      2.00000
     16       5.2498      2.00000
     17       7.0607      0.00000
     18       8.0861      0.00000
     19       8.3263      0.00000
     20       9.1039      0.00000
     21       9.2130      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4335      2.00000
      2      -3.9359      2.00000
      3      -1.6039      2.00000
      4      -1.4049      2.00000
      5      -1.3268      2.00000
      6      -1.2733      2.00000
      7       1.3585      2.00000
      8       2.4977      2.00000
      9       2.5382      2.00000
     10       2.6046      2.00000
     11       2.6312      2.00000
     12       3.9309      2.00000
     13       3.9477      2.00000
     14       4.4504      2.00000
     15       5.2249      2.00000
     16       5.2650      2.00000
     17       7.1166      0.00000
     18       8.1131      0.00000
     19       8.3518      0.00000
     20       9.0395      0.00000
     21       9.1139      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9518      2.00000
      2      -3.5937      2.00000
      3      -3.3745      2.00000
      4      -2.5191      2.00000
      5      -0.3452      2.00000
      6       0.5972      2.00000
      7       0.6271      2.00000
      8       1.7637      2.00000
      9       2.5982      2.00000
     10       2.7093      2.00000
     11       2.9051      2.00000
     12       3.8108      2.00000
     13       3.9977      2.00000
     14       4.1511      2.00000
     15       4.3134      2.00000
     16       5.7463      2.00000
     17       7.8636      0.00000
     18       9.2393      0.00000
     19       9.3393      0.00000
     20       9.5892      0.00000
     21       9.9884      0.00000

 k-point     5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9340      2.00000
      2      -3.5736      2.00000
      3      -3.5023      2.00000
      4      -2.3768      2.00000
      5      -0.5812      2.00000
      6       0.7739      2.00000
      7       0.8745      2.00000
      8       1.7393      2.00000
      9       2.4931      2.00000
     10       2.6718      2.00000
     11       2.7480      2.00000
     12       3.8331      2.00000
     13       3.8943      2.00000
     14       4.0707      2.00000
     15       4.2856      2.00000
     16       6.0460      2.00000
     17       8.0163      0.00000
     18       9.2818      0.00000
     19       9.4079      0.00000
     20       9.7543      0.00000
     21       9.9318      0.00000

 k-point     6 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -5.4349      2.00000
      2      -3.9122      2.00000
      3      -1.5448      2.00000
      4      -1.4822      2.00000
      5      -1.3575      2.00000
      6      -1.2826      2.00000
      7       1.4053      2.00000
      8       2.5372      2.00000
      9       2.5717      2.00000
     10       2.5980      2.00000
     11       2.6039      2.00000
     12       3.8402      2.00000
     13       3.9334      2.00000
     14       4.4930      2.00000
     15       5.1167      2.00000
     16       5.3204      2.00000
     17       7.0806      0.00000
     18       8.0524      0.00000
     19       8.4092      0.00000
     20       9.0544      0.00000
     21       9.1480      0.00000

 k-point     7 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.9470      2.00000
      2      -3.5650      2.00000
      3      -3.4313      2.00000
      4      -2.4518      2.00000
      5      -0.4777      2.00000
      6       0.6157      2.00000
      7       0.7813      2.00000
      8       1.7539      2.00000
      9       2.5455      2.00000
     10       2.6234      2.00000
     11       2.8326      2.00000
     12       3.7685      2.00000
     13       4.0239      2.00000
     14       4.1520      2.00000
     15       4.2952      2.00000
     16       5.9251      2.00000
     17       7.9758      0.00000
     18       9.2181      0.00000
     19       9.3923      0.00000
     20       9.6948      0.00000
     21      10.0347      0.00000

 k-point     8 :      -0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.9416      2.00000
      2      -3.5710      2.00000
      3      -3.4483      2.00000
      4      -2.4294      2.00000
      5      -0.4997      2.00000
      6       0.7157      2.00000
      7       0.7208      2.00000
      8       1.7485      2.00000
      9       2.5183      2.00000
     10       2.6295      2.00000
     11       2.8255      2.00000
     12       3.7906      2.00000
     13       4.0277      2.00000
     14       4.1357      2.00000
     15       4.2939      2.00000
     16       5.9287      2.00000
     17       7.9575      0.00000
     18       9.2958      0.00000
     19       9.3191      0.00000
     20       9.6628      0.00000
     21       9.9457      0.00000

 k-point     9 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.9522      2.00000
      2      -3.5714      2.00000
      3      -3.4470      2.00000
      4      -2.4495      2.00000
      5      -0.4685      2.00000
      6       0.7091      2.00000
      7       0.7575      2.00000
      8       1.7641      2.00000
      9       2.5213      2.00000
     10       2.6825      2.00000
     11       2.8438      2.00000
     12       3.7784      2.00000
     13       3.9914      2.00000
     14       4.1231      2.00000
     15       4.2759      2.00000
     16       5.9160      2.00000
     17       7.9507      0.00000
     18       9.2848      0.00000
     19       9.3486      0.00000
     20       9.6739      0.00000
     21       9.9175      0.00000

 k-point    10 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.5135      2.00000
      2      -3.4237      2.00000
      3      -3.2547      2.00000
      4      -3.0936      2.00000
      5      -0.5530      2.00000
      6      -0.4065      2.00000
      7      -0.2823      2.00000
      8       0.9859      2.00000
      9       3.4591      2.00000
     10       3.6137      2.00000
     11       3.7258      2.00000
     12       4.4994      2.00000
     13       4.5638      2.00000
     14       4.6536      2.00000
     15       5.3352      2.00000
     16       5.5421      2.00000
     17       8.3357      0.00000
     18       8.4056      0.00000
     19       8.4550      0.00000
     20       8.6275      0.00000
     21       9.8454      0.00000

 k-point    11 :      -0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.4853      2.00000
      2      -3.3743      2.00000
      3      -3.3344      2.00000
      4      -3.1544      2.00000
      5      -0.4605      2.00000
      6      -0.3053      2.00000
      7      -0.2579      2.00000
      8       0.8811      2.00000
      9       3.3909      2.00000
     10       3.4619      2.00000
     11       3.6148      2.00000
     12       4.6040      2.00000
     13       4.6265      2.00000
     14       4.6487      2.00000
     15       5.3967      2.00000
     16       5.5895      2.00000
     17       8.3939      0.00000
     18       8.4675      0.00000
     19       8.5214      0.00000
     20       8.6288      0.00000
     21       9.8976      0.00000

 k-point    12 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.9464      2.00000
      2      -3.5722      2.00000
      3      -3.4657      2.00000
      4      -2.4400      2.00000
      5      -0.4403      2.00000
      6       0.6663      2.00000
      7       0.7415      2.00000
      8       1.7819      2.00000
      9       2.5853      2.00000
     10       2.6628      2.00000
     11       2.8450      2.00000
     12       3.8104      2.00000
     13       4.0304      2.00000
     14       4.1269      2.00000
     15       4.2139      2.00000
     16       5.8483      2.00000
     17       7.8785      0.00000
     18       9.2851      0.00000
     19       9.3775      0.00000
     20       9.5932      0.00000
     21      10.0249      0.00000

 k-point    13 :       0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.4872      2.00000
      2      -3.3652      2.00000
      3      -3.3115      2.00000
      4      -3.1825      2.00000
      5      -0.4847      2.00000
      6      -0.3135      2.00000
      7      -0.2583      2.00000
      8       0.9156      2.00000
      9       3.4499      2.00000
     10       3.5011      2.00000
     11       3.5983      2.00000
     12       4.5427      2.00000
     13       4.5978      2.00000
     14       4.6557      2.00000
     15       5.3713      2.00000
     16       5.5945      2.00000
     17       8.3441      0.00000
     18       8.4431      0.00000
     19       8.5113      0.00000
     20       8.6595      0.00000
     21       9.8761      0.00000

 k-point    14 :      -0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.5017      2.00000
      2      -3.4381      2.00000
      3      -3.2546      2.00000
      4      -3.1038      2.00000
      5      -0.5389      2.00000
      6      -0.4130      2.00000
      7      -0.2965      2.00000
      8       1.0286      2.00000
      9       3.4998      2.00000
     10       3.6576      2.00000
     11       3.7020      2.00000
     12       4.4709      2.00000
     13       4.5381      2.00000
     14       4.6685      2.00000
     15       5.3029      2.00000
     16       5.4977      2.00000
     17       8.3019      0.00000
     18       8.3642      0.00000
     19       8.4299      0.00000
     20       8.6252      0.00000
     21       9.8171      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
 18.349  25.599  -0.001  -0.000  -0.000  -0.002  -0.001  -0.001
 25.599  35.719  -0.001  -0.000  -0.000  -0.003  -0.001  -0.001
 -0.001  -0.001   4.174   0.000  -0.000   7.777   0.000  -0.000
 -0.000  -0.000   0.000   4.174  -0.000   0.000   7.778  -0.000
 -0.000  -0.000  -0.000  -0.000   4.174  -0.000  -0.000   7.777
 -0.002  -0.003   7.777   0.000  -0.000  14.502   0.000  -0.000
 -0.001  -0.001   0.000   7.778  -0.000   0.000  14.502  -0.000
 -0.001  -0.001  -0.000  -0.000   7.777  -0.000  -0.000  14.502
 total augmentation occupancy for first ion, spin component:            1
  6.505  -2.603  -0.007  -0.028   0.008   0.002   0.008  -0.003
 -2.603   1.148  -0.001   0.013  -0.005  -0.000  -0.004   0.001
 -0.007  -0.001   3.340   0.001  -0.047  -0.782   0.000   0.014
 -0.028   0.013   0.001   3.283  -0.035   0.000  -0.761   0.011
  0.008  -0.005  -0.047  -0.035   3.350   0.015   0.011  -0.785
  0.002  -0.000  -0.782   0.000   0.015   0.193  -0.000  -0.004
  0.008  -0.004   0.000  -0.761   0.011  -0.000   0.186  -0.003
 -0.003   0.001   0.014   0.011  -0.785  -0.004  -0.003   0.194


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


    CHARGE:  cpu time      0.1984: real time      0.1982
    FORLOC:  cpu time      0.0028: real time      0.0028
    FORNL :  cpu time      1.0078: real time      1.0067
    STRESS:  cpu time      3.2816: real time      3.2777
    FORCOR:  cpu time      0.0105: real time      0.0105
    FORHAR:  cpu time      0.0023: real time      0.0023
    MIXING:  cpu time      0.0143: real time      0.0143
    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    14.29504    14.29504    14.29504
  Ewald    -311.78037  -308.82044  -311.77041   -12.01925     1.45428    -0.97881
  Hartree    18.99796    19.46667    18.88648    -1.33598    -0.05503    -0.12723
  E(xc)    -102.98197  -102.99148  -102.97366     0.11603    -0.02003     0.01506
  Local    -112.90670  -116.44061  -112.87158    12.54289    -1.14552     1.01477
  n-local   316.25036   316.73256   316.20349    -2.63473     0.45106    -0.27555
  augment   -46.68163   -46.68680   -46.66940     0.12471    -0.00161     0.01801
  Kinetic   233.54813   232.74858   233.23204     1.29665    -0.50762    -0.03401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.74081     8.30352     8.33199    -1.90968     0.17553    -0.36775
  in kB      92.92084    88.27208    88.57477   -20.30121     1.86601    -3.90948
  external pressure =       89.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      150.71
      direct lattice vectors                 reciprocal lattice vectors
     5.305869743  0.000000000  0.000000000     0.188470514 -0.000197156 -0.000371647
     0.005585135  5.339100107  0.000000000     0.000000000  0.187297481 -0.000678147
     0.010511027  0.019262657  5.320158224     0.000000000  0.000000000  0.187964335

  length of vectors
     5.305869743  5.339103028  5.320203479     0.188470984  0.187298709  0.187964335


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.772E+00 -.785E+00 0.892E+00   0.854E+00 0.918E+00 -.929E+00   -.204E-01 0.164E+00 0.200E+00   0.334E-03 0.342E-03 -.320E-03
   0.143E+01 -.175E+01 -.296E+01   -.122E+01 0.157E+01 0.274E+01   -.226E+00 0.493E+00 0.538E+00   -.615E-04 0.110E-03 0.176E-03
   -.355E+01 0.174E+00 -.164E+01   0.317E+01 -.386E+00 0.175E+01   0.107E+01 -.192E+00 0.589E+00   0.212E-03 -.329E-03 0.346E-03
   -.416E+00 0.117E+01 0.387E+01   0.395E+00 -.109E+01 -.369E+01   0.443E-01 -.194E+00 -.150E+01   -.788E-04 -.113E-03 -.253E-03
   0.318E+01 -.321E+01 -.501E+01   -.302E+01 0.300E+01 0.461E+01   -.884E+00 0.939E+00 0.178E+01   -.243E-03 0.276E-03 0.297E-03
   0.653E+00 0.693E+00 0.372E+01   -.398E+00 -.501E+00 -.363E+01   -.432E+00 -.250E+00 -.105E+01   0.111E-03 0.163E-03 -.286E-03
   0.465E+00 0.312E+01 0.948E+00   -.679E+00 -.296E+01 -.948E+00   -.231E+00 -.602E+00 0.164E-01   -.298E-03 -.346E-03 -.303E-03
   -.979E+00 0.589E+00 0.194E+00   0.898E+00 -.549E+00 0.892E-01   0.665E+00 -.367E+00 -.573E+00   0.336E-04 -.112E-03 0.335E-03
 -----------------------------------------------------------------------------------------------
   0.118E-01 0.103E-01 0.593E-02   -.666E-15 0.167E-14 0.999E-15   -.118E-01 -.103E-01 -.591E-02   0.103E-04 -.867E-05 -.948E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.31184      5.34101      5.30174         0.061670      0.298223      0.161918
      1.30325      1.33644      1.29603        -0.013515      0.311846      0.318749
      5.27282      2.74284      2.61114         0.691889     -0.404664      0.700271
      1.35675      4.01325      4.05555         0.023547     -0.117828     -1.326074
      2.67053      5.33117      2.59378        -0.726488      0.737157      1.383298
      4.01088      1.34890      3.99279        -0.176492     -0.057951     -0.964757
      2.69643      2.66037      0.00010        -0.444543     -0.439076      0.015546
      3.93843      4.04274      1.30261         0.583933     -0.327707     -0.288952
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000002      0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -42.76995791 eV

  energy  without entropy=      -42.76993082  energy(sigma->0) =      -42.76994436
 


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


    POTLOK:  cpu time      0.1798: real time      0.1795


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


     LOOP+:  cpu time     13.5181: real time     13.5055
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   152474. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3353. kBytes
   fftplans                                :      75820. kBytes
   grid                                    :      27571. kBytes
   one-center                              :         24. kBytes
   wavefun                                 :      15706. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       15.891
                            User time (sec):       13.393
                          System time (sec):        2.499
                         Elapsed time (sec):       16.156
  
                   Maximum memory used (kb):     1696220.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1114888
                          Major page faults:           14
                 Voluntary context switches:         3318
