 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.07  02:34:44
 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  0.019  0.003  0.995-   2 2.28   4 2.34   6 2.39   8 2.41
   2  0.234  0.256  0.244-   1 2.28   3 2.38   7 2.41   5 2.44
   3  0.993  0.505  0.506-   6 2.25   4 2.37   2 2.38   8 2.50
   4  0.254  0.739  0.757-   5 2.32   7 2.32   1 2.34   3 2.37
   5  0.482  0.992  0.505-   4 2.32   8 2.38   2 2.44   6 2.49
   6  0.766  0.254  0.742-   3 2.25   7 2.37   1 2.39   5 2.49
   7  0.508  0.493  0.993-   4 2.32   8 2.36   6 2.37   2 2.41
   8  0.736  0.765  0.234-   7 2.36   5 2.38   1 2.41   3 2.50
 

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 :     164.3697

  direct lattice vectors                    reciprocal lattice vectors
     5.461527815  0.000000000  0.000000000     0.183098948 -0.000191536 -0.000361055
     0.005748986  5.495733056  0.000000000     0.000000000  0.181959347 -0.000658819
     0.010819389  0.019827764  5.476235476     0.000000000  0.000000000  0.182607195

  length of vectors
     5.461527815  5.495736063  5.476282059     0.183099405  0.181960540  0.182607195

  position of ions in fractional coordinates (direct lattice)
     0.019415951  0.003388233  0.994695836
     0.234342378  0.256335618  0.243816876
     0.992830202  0.504782291  0.506247154
     0.254361061  0.738741062  0.757160397
     0.481598576  0.991978032  0.504848383
     0.766218019  0.254408094  0.741762958
     0.508003317  0.493345908  0.993396125
     0.736038500  0.765377852  0.234222694

  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)
     0.061032983 -0.000063845 -0.000120352     0.333333333  0.000000000  0.000000000
     0.000000000  0.060653116 -0.000219606     0.000000000  0.333333333  0.000000000
     0.000000000  0.000000000  0.060869065     0.000000000  0.000000000  0.333333333

  Length of vectors
     0.061033135  0.060653513  0.060869065

  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
  0.061033 -0.000064 -0.000120      2.000000
  0.000000  0.060653 -0.000220      2.000000
  0.061033  0.060589 -0.000340      2.000000
 -0.061033  0.060717 -0.000099      2.000000
  0.000000  0.000000  0.060869      2.000000
  0.061033 -0.000064  0.060749      2.000000
 -0.061033  0.000064  0.060989      2.000000
  0.000000  0.060653  0.060649      2.000000
  0.061033  0.060589  0.060529      2.000000
 -0.061033  0.060717  0.060770      2.000000
  0.000000 -0.060653  0.061089      2.000000
  0.061033 -0.060717  0.060968      2.000000
 -0.061033 -0.060589  0.061209      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= 104335
   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  12.18, 12.10, 12.14 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.35, 24.20, 24.29 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.   9.45  9.51  9.47*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=  -0.682E-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.               =      20.55       138.65
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.948821  1.793011 12.248793  0.900261
  Thomas-Fermi vector in A             =   2.077045
 
 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 :      164.37
      direct lattice vectors                 reciprocal lattice vectors
     5.461527815  0.000000000  0.000000000     0.183098948 -0.000191536 -0.000361055
     0.005748986  5.495733056  0.000000000     0.000000000  0.181959347 -0.000658819
     0.010819389  0.019827764  5.476235476     0.000000000  0.000000000  0.182607195

  length of vectors
     5.461527815  5.495736063  5.476282059     0.183099405  0.181960540  0.182607195


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.037
   0.06103298 -0.00006385 -0.00012035       0.074
   0.00000000  0.06065312 -0.00021961       0.074
   0.06103298  0.06058927 -0.00033996       0.074
  -0.06103298  0.06071696 -0.00009925       0.074
   0.00000000  0.00000000  0.06086907       0.074
   0.06103298 -0.00006385  0.06074871       0.074
  -0.06103298  0.00006385  0.06098942       0.074
   0.00000000  0.06065312  0.06064946       0.074
   0.06103298  0.06058927  0.06052911       0.074
  -0.06103298  0.06071696  0.06076981       0.074
   0.00000000 -0.06065312  0.06108867       0.074
   0.06103298 -0.06071696  0.06096832       0.074
  -0.06103298 -0.06058927  0.06120902       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) 
   0.01941595  0.00338823  0.99469584
   0.23434238  0.25633562  0.24381688
   0.99283020  0.50478229  0.50624715
   0.25436106  0.73874106  0.75716040
   0.48159858  0.99197803  0.50484838
   0.76621802  0.25440809  0.74176296
   0.50800332  0.49334591  0.99339613
   0.73603850  0.76537785  0.23422269
 
 position of ions in cartesian coordinates  (Angst):
   0.11682223  0.03834342  5.44718863
   1.28397904  1.41358647  1.33519863
   5.43074904  2.78418647  2.77232863
   1.40163904  4.07493647  4.14638863
   2.64142904  5.46165647  2.76466863
   4.19420904  1.41286647  4.06206863
   2.78805842  2.73099424  5.44007110
   4.02682904  4.21095647  1.28265863
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    3605
 k-point     2 :   0.3333 0.0000 0.0000  plane waves:    3559
 k-point     3 :   0.0000 0.3333 0.0000  plane waves:    3562
 k-point     4 :   0.3333 0.3333 0.0000  plane waves:    3568
 k-point     5 :  -0.3333 0.3333 0.0000  plane waves:    3564
 k-point     6 :   0.0000 0.0000 0.3333  plane waves:    3568
 k-point     7 :   0.3333 0.0000 0.3333  plane waves:    3570
 k-point     8 :  -0.3333 0.0000 0.3333  plane waves:    3564
 k-point     9 :   0.0000 0.3333 0.3333  plane waves:    3568
 k-point    10 :   0.3333 0.3333 0.3333  plane waves:    3563
 k-point    11 :  -0.3333 0.3333 0.3333  plane waves:    3560
 k-point    12 :   0.0000-0.3333 0.3333  plane waves:    3568
 k-point    13 :   0.3333-0.3333 0.3333  plane waves:    3563
 k-point    14 :  -0.3333-0.3333 0.3333  plane waves:    3562

 maximum and minimum number of plane-waves per node :      3605     3559

 maximum number of plane-waves:      3605
 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   154364. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3691. kBytes
   fftplans                                :      75820. kBytes
   grid                                    :      27571. kBytes
   one-center                              :         24. kBytes
   wavefun                                 :      17258. 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        101078 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.324
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0053: real time      0.0053


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




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


    POTLOK:  cpu time      0.0442: real time      0.0450
    SETDIJ:  cpu time      0.1506: real time      0.1503
     EDDAV:  cpu time      0.7891: real time      0.9590
       DOS:  cpu time      0.0005: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.9845: real time      1.1551

 eigenvalue-minimisations  :   588
 total energy-change (2. order) : 0.6999042E+02  (-0.1126690E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10728023
  Ewald energy   TEWEN  =      -905.58096209
  -Hartree energ DENC   =       -45.96911669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.81609716
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00271507
  eigenvalues    EBANDS =       117.97806533
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        69.99041903 eV

  energy without entropy =       69.99313410  energy(sigma->0) =       69.99177656


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




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


     EDDAV:  cpu time      0.4238: real time      0.4234
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4241: real time      0.4237

 eigenvalue-minimisations  :   770
 total energy-change (2. order) :-0.1080712E+03  (-0.1022864E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10728023
  Ewald energy   TEWEN  =      -905.58096209
  -Hartree energ DENC   =       -45.96911669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.81609716
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000252
  eigenvalues    EBANDS =         9.90415575
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -38.08077800 eV

  energy without entropy =      -38.08077548  energy(sigma->0) =      -38.08077674


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




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


     EDDAV:  cpu time      0.4109: real time      0.4104
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4112: real time      0.4107

 eigenvalue-minimisations  :   729
 total energy-change (2. order) :-0.5418684E+01  (-0.5307691E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10728023
  Ewald energy   TEWEN  =      -905.58096209
  -Hartree energ DENC   =       -45.96911669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.81609716
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.48546903
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.49946220 eV

  energy without entropy =      -43.49946220  energy(sigma->0) =      -43.49946220


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




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


     EDDAV:  cpu time      0.4141: real time      0.4137
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4144: real time      0.4140

 eigenvalue-minimisations  :   730
 total energy-change (2. order) :-0.1252354E+00  (-0.1247962E+00)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10728023
  Ewald energy   TEWEN  =      -905.58096209
  -Hartree energ DENC   =       -45.96911669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.81609716
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.36023364
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.62469759 eV

  energy without entropy =      -43.62469759  energy(sigma->0) =      -43.62469759


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




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


     EDDAV:  cpu time      0.4225: real time      0.4220
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2020: real time      0.2020
    MIXING:  cpu time      0.0117: real time      0.0117
    --------------------------------------------
      LOOP:  cpu time      0.6365: real time      0.6361

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.3466806E-02  (-0.3456003E-02)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8769844 magnetization 

 Broyden mixing:
  rms(total) = 0.95142E+00    rms(broyden)= 0.95141E+00
  rms(prec ) = 0.13312E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10728023
  Ewald energy   TEWEN  =      -905.58096209
  -Hartree energ DENC   =       -45.96911669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.81609716
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.35676683
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.62816440 eV

  energy without entropy =      -43.62816440  energy(sigma->0) =      -43.62816440


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




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


    POTLOK:  cpu time      0.0128: real time      0.0128
    SETDIJ:  cpu time      0.1332: real time      0.1331
     EDDAV:  cpu time      0.4066: real time      0.4062
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1490: real time      0.1488
    MIXING:  cpu time      0.0120: real time      0.0123
    --------------------------------------------
      LOOP:  cpu time      0.7139: real time      0.7135

 eigenvalue-minimisations  :   708
 total energy-change (2. order) : 0.4870904E+00  (-0.2927734E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8552076 magnetization 

 Broyden mixing:
  rms(total) = 0.58139E+00    rms(broyden)= 0.58139E+00
  rms(prec ) = 0.79965E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5578
  2.5578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10728023
  Ewald energy   TEWEN  =      -905.58096209
  -Hartree energ DENC   =       -51.87486266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -73.89596146
  PAW double counting   =      1478.67005797    -1338.33137085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.23703494
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.14107403 eV

  energy without entropy =      -43.14107403  energy(sigma->0) =      -43.14107403


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




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


    POTLOK:  cpu time      0.0092: real time      0.0092
    SETDIJ:  cpu time      0.1146: real time      0.1144
     EDDAV:  cpu time      0.3936: real time      0.3932
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1961: real time      0.1957
    MIXING:  cpu time      0.0124: real time      0.0130
    --------------------------------------------
      LOOP:  cpu time      0.7263: real time      0.7260

 eigenvalue-minimisations  :   684
 total energy-change (2. order) : 0.2175408E+00  (-0.5944227E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8273642 magnetization 

 Broyden mixing:
  rms(total) = 0.37454E-01    rms(broyden)= 0.37454E-01
  rms(prec ) = 0.66230E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0239
  1.6580  2.3898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10728023
  Ewald energy   TEWEN  =      -905.58096209
  -Hartree energ DENC   =       -61.66714006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.33151710
  PAW double counting   =      3333.65581457    -3193.84563430
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        19.21091562
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.92353325 eV

  energy without entropy =      -42.92353324  energy(sigma->0) =      -42.92353324


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




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


    POTLOK:  cpu time      0.0104: real time      0.0104
    SETDIJ:  cpu time      0.1117: real time      0.1117
     EDDAV:  cpu time      0.4126: real time      0.4122
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1828: real time      0.1826
    MIXING:  cpu time      0.0122: real time      0.0122
    --------------------------------------------
      LOOP:  cpu time      0.7299: real time      0.7294

 eigenvalue-minimisations  :   723
 total energy-change (2. order) :-0.3620503E-02  (-0.3606216E-02)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8312498 magnetization 

 Broyden mixing:
  rms(total) = 0.20412E-01    rms(broyden)= 0.20411E-01
  rms(prec ) = 0.26538E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1935
  2.7307  1.9249  1.9249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10728023
  Ewald energy   TEWEN  =      -905.58096209
  -Hartree energ DENC   =       -61.16429781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.36505607
  PAW double counting   =      3318.55455205    -3178.63683994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        18.63045999
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.92715375 eV

  energy without entropy =      -42.92715375  energy(sigma->0) =      -42.92715375


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




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


    POTLOK:  cpu time      0.0092: real time      0.0092
    SETDIJ:  cpu time      0.1256: real time      0.1254
     EDDAV:  cpu time      0.4179: real time      0.4175
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1847: real time      0.1844
    MIXING:  cpu time      0.0123: real time      0.0124
    --------------------------------------------
      LOOP:  cpu time      0.7501: real time      0.7491

 eigenvalue-minimisations  :   734
 total energy-change (2. order) :-0.1105898E-02  (-0.2243755E-03)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8314409 magnetization 

 Broyden mixing:
  rms(total) = 0.12811E-01    rms(broyden)= 0.12811E-01
  rms(prec ) = 0.15297E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8478
  2.5194  2.0804  2.0804  0.7111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10728023
  Ewald energy   TEWEN  =      -905.58096209
  -Hartree energ DENC   =       -61.47287538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.31302584
  PAW double counting   =      3346.60143159    -3206.68740697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        18.88958893
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.92825965 eV

  energy without entropy =      -42.92825964  energy(sigma->0) =      -42.92825965


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




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


    POTLOK:  cpu time      0.0091: real time      0.0091
    SETDIJ:  cpu time      0.1428: real time      0.1427
     EDDAV:  cpu time      0.4212: real time      0.4206
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1597: real time      0.1596
    MIXING:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time      0.7452: real time      0.7444

 eigenvalue-minimisations  :   739
 total energy-change (2. order) :-0.1541817E-03  (-0.3270929E-04)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8319857 magnetization 

 Broyden mixing:
  rms(total) = 0.55283E-02    rms(broyden)= 0.55283E-02
  rms(prec ) = 0.64074E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9491
  3.0045  2.2148  2.2148  1.1559  1.1559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10728023
  Ewald energy   TEWEN  =      -905.58096209
  -Hartree energ DENC   =       -61.39588749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.32335214
  PAW double counting   =      3310.58778238    -3170.66148392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        18.81049931
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.92841383 eV

  energy without entropy =      -42.92841383  energy(sigma->0) =      -42.92841383


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




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


    POTLOK:  cpu time      0.0092: real time      0.0092
    SETDIJ:  cpu time      0.1228: real time      0.1225
     EDDAV:  cpu time      0.4154: real time      0.4150
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1836: real time      0.1833
    MIXING:  cpu time      0.0123: real time      0.0122
    --------------------------------------------
      LOOP:  cpu time      0.7436: real time      0.7426

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.7037927E-04  (-0.1102431E-04)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8320820 magnetization 

 Broyden mixing:
  rms(total) = 0.16047E-02    rms(broyden)= 0.16047E-02
  rms(prec ) = 0.17808E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8570
  2.8122  2.2563  2.2563  1.7087  1.2314  0.8773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10728023
  Ewald energy   TEWEN  =      -905.58096209
  -Hartree energ DENC   =       -61.41972355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.31952142
  PAW double counting   =      3294.68076224    -3154.75026399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        18.82623449
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.92848421 eV

  energy without entropy =      -42.92848421  energy(sigma->0) =      -42.92848421


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




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


    POTLOK:  cpu time      0.0092: real time      0.0092
    SETDIJ:  cpu time      0.1461: real time      0.1460
     EDDAV:  cpu time      0.4091: real time      0.4087
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1819: real time      0.1818
    MIXING:  cpu time      0.0122: real time      0.0122
    --------------------------------------------
      LOOP:  cpu time      0.7588: real time      0.7582

 eigenvalue-minimisations  :   715
 total energy-change (2. order) :-0.2096815E-05  (-0.5096268E-06)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8320459 magnetization 

 Broyden mixing:
  rms(total) = 0.98083E-03    rms(broyden)= 0.98083E-03
  rms(prec ) = 0.10912E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8260
  3.1000  2.3746  2.3746  1.8893  1.1164  0.9637  0.9637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10728023
  Ewald energy   TEWEN  =      -905.58096209
  -Hartree energ DENC   =       -61.43065022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.31862294
  PAW double counting   =      3294.43249500    -3154.50297654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        18.83724037
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.92848630 eV

  energy without entropy =      -42.92848630  energy(sigma->0) =      -42.92848630


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




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


    POTLOK:  cpu time      0.0092: real time      0.0092
    SETDIJ:  cpu time      0.1222: real time      0.1220
     EDDAV:  cpu time      0.3778: real time      0.3774
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5094: real time      0.5089

 eigenvalue-minimisations  :   635
 total energy-change (2. order) :-0.5895165E-06  (-0.1882963E-06)
 number of electron      32.0000000 magnetization 
 augmentation part       -1.8320459 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10728023
  Ewald energy   TEWEN  =      -905.58096209
  -Hartree energ DENC   =       -61.43287798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.31877575
  PAW double counting   =      3291.35559919    -3151.42576738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        18.83930699
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.92848689 eV

  energy without entropy =      -42.92848689  energy(sigma->0) =      -42.92848689


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.5600       2 -83.5436       3 -83.5291       4 -83.5581       5 -83.5305
       6 -83.5344       7 -83.5372       8 -83.5286
 
 
 
 E-fermi :   5.9054     XC(G=0):  -9.3078     alpha+bet :-11.6734

 val. band max:        5.7190451176   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.0916616983   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.3726165807
 Fermi energy:         5.9053787108

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2333      2.00000
      2      -2.4741      2.00000
      3      -2.4031      2.00000
      4      -2.2334      2.00000
      5      -2.0871      2.00000
      6      -1.9921      2.00000
      7      -1.7852      2.00000
      8       2.6670      2.00000
      9       2.6833      2.00000
     10       2.7553      2.00000
     11       2.8051      2.00000
     12       2.8659      2.00000
     13       2.9507      2.00000
     14       5.4618      2.00000
     15       5.4833      2.00000
     16       5.7190      2.00000
     17       6.0917      0.00000
     18       6.1285      0.00000
     19       6.3040      0.00000
     20       6.3741      0.00000
     21       6.4653      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7647      2.00000
      2      -4.3566      2.00000
      3      -2.2719      2.00000
      4      -2.1466      2.00000
      5      -1.9978      2.00000
      6      -1.8171      2.00000
      7       0.6147      2.00000
      8       1.9377      2.00000
      9       1.9882      2.00000
     10       2.0463      2.00000
     11       2.1150      2.00000
     12       3.1252      2.00000
     13       3.2526      2.00000
     14       3.5589      2.00000
     15       4.3832      2.00000
     16       4.4912      2.00000
     17       6.2797      0.00000
     18       7.2042      0.00000
     19       7.5640      0.00000
     20       8.1590      0.00000
     21       8.2981      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.7649      2.00000
      2      -4.3934      2.00000
      3      -2.1866      2.00000
      4      -2.0678      2.00000
      5      -1.9855      2.00000
      6      -1.9278      2.00000
      7       0.5726      2.00000
      8       1.9409      2.00000
      9       1.9931      2.00000
     10       2.0257      2.00000
     11       2.0780      2.00000
     12       3.2199      2.00000
     13       3.3070      2.00000
     14       3.5264      2.00000
     15       4.3873      2.00000
     16       4.5343      2.00000
     17       6.3223      0.00000
     18       7.2293      0.00000
     19       7.5040      0.00000
     20       8.2111      0.00000
     21       8.2911      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3154      2.00000
      2      -4.0714      2.00000
      3      -3.9521      2.00000
      4      -2.9590      2.00000
      5      -1.2383      2.00000
      6      -0.0407      2.00000
      7       0.1383      2.00000
      8       1.2645      2.00000
      9       1.7752      2.00000
     10       2.0957      2.00000
     11       2.1164      2.00000
     12       3.1238      2.00000
     13       3.2935      2.00000
     14       3.4116      2.00000
     15       3.5560      2.00000
     16       5.1582      2.00000
     17       7.2089      0.00000
     18       8.2852      0.00000
     19       8.4102      0.00000
     20       8.5799      0.00000
     21       8.9915      0.00000

 k-point     5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3184      2.00000
      2      -4.1797      2.00000
      3      -3.7600      2.00000
      4      -3.0730      2.00000
      5      -1.0381      2.00000
      6      -0.3758      2.00000
      7       0.1673      2.00000
      8       1.2536      2.00000
      9       1.9162      2.00000
     10       2.0595      2.00000
     11       2.2503      2.00000
     12       3.1198      2.00000
     13       3.2150      2.00000
     14       3.5220      2.00000
     15       3.6553      2.00000
     16       4.9499      2.00000
     17       7.0095      0.00000
     18       8.1210      0.00000
     19       8.4061      0.00000
     20       8.5935      0.00000
     21       9.0141      0.00000

 k-point     6 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -5.7678      2.00000
      2      -4.3523      2.00000
      3      -2.3349      2.00000
      4      -2.2111      2.00000
      5      -1.9245      2.00000
      6      -1.7429      2.00000
      7       0.5834      2.00000
      8       1.8925      2.00000
      9       1.9853      2.00000
     10       2.0600      2.00000
     11       2.1724      2.00000
     12       3.1223      2.00000
     13       3.2423      2.00000
     14       3.5766      2.00000
     15       4.3791      2.00000
     16       4.5377      2.00000
     17       6.3043      0.00000
     18       7.1890      0.00000
     19       7.5802      0.00000
     20       8.0381      0.00000
     21       8.2048      0.00000

 k-point     7 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -5.3281      2.00000
      2      -4.0070      2.00000
      3      -3.9196      2.00000
      4      -3.0801      2.00000
      5      -1.0533      2.00000
      6      -0.1812      2.00000
      7      -0.0515      2.00000
      8       1.2911      2.00000
      9       1.8108      2.00000
     10       2.1002      2.00000
     11       2.2244      2.00000
     12       3.0909      2.00000
     13       3.4099      2.00000
     14       3.4859      2.00000
     15       3.6005      2.00000
     16       4.9655      2.00000
     17       7.0736      0.00000
     18       8.2668      0.00000
     19       8.3050      0.00000
     20       8.5095      0.00000
     21       9.0362      0.00000

 k-point     8 :      -0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -5.3090      2.00000
      2      -4.0378      2.00000
      3      -3.9849      2.00000
      4      -2.9631      2.00000
      5      -1.2390      2.00000
      6       0.0303      2.00000
      7       0.0592      2.00000
      8       1.2648      2.00000
      9       1.7346      2.00000
     10       2.0776      2.00000
     11       2.1123      2.00000
     12       3.1048      2.00000
     13       3.2601      2.00000
     14       3.4436      2.00000
     15       3.6280      2.00000
     16       5.1757      2.00000
     17       7.2089      0.00000
     18       8.3489      0.00000
     19       8.3894      0.00000
     20       8.5548      0.00000
     21       9.0099      0.00000

 k-point     9 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -5.3187      2.00000
      2      -4.1191      2.00000
      3      -3.8726      2.00000
      4      -3.0259      2.00000
      5      -1.1438      2.00000
      6      -0.1017      2.00000
      7       0.1074      2.00000
      8       1.2516      2.00000
      9       1.8083      2.00000
     10       2.0985      2.00000
     11       2.2046      2.00000
     12       3.0913      2.00000
     13       3.2505      2.00000
     14       3.4878      2.00000
     15       3.5741      2.00000
     16       5.0818      2.00000
     17       7.1446      0.00000
     18       8.2838      0.00000
     19       8.4437      0.00000
     20       8.5283      0.00000
     21       8.9331      0.00000

 k-point    10 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.9172      2.00000
      2      -3.9492      2.00000
      3      -3.7799      2.00000
      4      -3.6372      2.00000
      5      -1.0769      2.00000
      6      -0.9632      2.00000
      7      -0.7503      2.00000
      8       0.3035      2.00000
      9       2.6647      2.00000
     10       2.8183      2.00000
     11       2.9863      2.00000
     12       3.7529      2.00000
     13       3.8398      2.00000
     14       3.9617      2.00000
     15       4.5352      2.00000
     16       4.7979      2.00000
     17       7.2359      0.00000
     18       7.4788      0.00000
     19       7.5969      0.00000
     20       7.6834      0.00000
     21       8.8951      0.00000

 k-point    11 :      -0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.8979      2.00000
      2      -3.9921      2.00000
      3      -3.8484      2.00000
      4      -3.5480      2.00000
      5      -1.1573      2.00000
      6      -0.8563      2.00000
      7      -0.7501      2.00000
      8       0.2978      2.00000
      9       2.6340      2.00000
     10       2.8093      2.00000
     11       2.9738      2.00000
     12       3.7356      2.00000
     13       3.8579      2.00000
     14       4.0255      2.00000
     15       4.5181      2.00000
     16       4.7815      2.00000
     17       7.1810      0.00000
     18       7.4384      0.00000
     19       7.5584      0.00000
     20       7.8027      0.00000
     21       8.9009      0.00000

 k-point    12 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -5.3191      2.00000
      2      -4.0606      2.00000
      3      -3.9367      2.00000
      4      -3.0322      2.00000
      5      -1.0866      2.00000
      6      -0.1452      2.00000
      7       0.0406      2.00000
      8       1.3017      2.00000
      9       1.8411      2.00000
     10       2.1280      2.00000
     11       2.1889      2.00000
     12       3.1441      2.00000
     13       3.3230      2.00000
     14       3.4691      2.00000
     15       3.5117      2.00000
     16       4.9776      2.00000
     17       7.0448      0.00000
     18       8.2549      0.00000
     19       8.4120      0.00000
     20       8.5449      0.00000
     21       8.9422      0.00000

 k-point    13 :       0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.9269      2.00000
      2      -3.9558      2.00000
      3      -3.7913      2.00000
      4      -3.5727      2.00000
      5      -1.1681      2.00000
      6      -0.9702      2.00000
      7      -0.8375      2.00000
      8       0.4400      2.00000
      9       2.7633      2.00000
     10       2.9431      2.00000
     11       3.1384      2.00000
     12       3.7064      2.00000
     13       3.7561      2.00000
     14       3.8372      2.00000
     15       4.5758      2.00000
     16       4.6345      2.00000
     17       7.1220      0.00000
     18       7.4410      0.00000
     19       7.4866      0.00000
     20       7.6301      0.00000
     21       8.9268      0.00000

 k-point    14 :      -0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.8974      2.00000
      2      -3.8668      2.00000
      3      -3.8365      2.00000
      4      -3.7287      2.00000
      5      -1.0041      2.00000
      6      -0.9089      2.00000
      7      -0.7575      2.00000
      8       0.2753      2.00000
      9       2.6892      2.00000
     10       2.7736      2.00000
     11       2.8834      2.00000
     12       3.7159      2.00000
     13       3.8533      2.00000
     14       3.9858      2.00000
     15       4.5578      2.00000
     16       4.8069      2.00000
     17       7.1796      0.00000
     18       7.5075      0.00000
     19       7.6525      0.00000
     20       7.7333      0.00000
     21       8.9992      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
 18.450  25.741  -0.001  -0.000   0.002  -0.001  -0.000   0.005
 25.741  35.917  -0.001  -0.000   0.003  -0.002  -0.001   0.006
 -0.001  -0.001   4.184   0.000   0.000   7.796   0.000   0.000
 -0.000  -0.000   0.000   4.184   0.000   0.000   7.796   0.000
  0.002   0.003   0.000   0.000   4.184   0.000   0.000   7.796
 -0.001  -0.002   7.796   0.000   0.000  14.538   0.001   0.001
 -0.000  -0.001   0.000   7.796   0.000   0.001  14.539   0.000
  0.005   0.006   0.000   0.000   7.796   0.001   0.000  14.538
 total augmentation occupancy for first ion, spin component:            1
  5.684  -2.149   0.113   0.068   0.114  -0.040  -0.022  -0.037
 -2.149   0.925  -0.058  -0.038  -0.038   0.019   0.011   0.015
  0.113  -0.058   3.024   0.215   0.016  -0.686  -0.064  -0.005
  0.068  -0.038   0.215   2.942   0.052  -0.064  -0.658  -0.013
  0.114  -0.038   0.016   0.052   2.922  -0.005  -0.013  -0.654
 -0.040   0.019  -0.686  -0.064  -0.005   0.165   0.019   0.001
 -0.022   0.011  -0.064  -0.658  -0.013   0.019   0.156   0.004
 -0.037   0.015  -0.005  -0.013  -0.654   0.001   0.004   0.155


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


    CHARGE:  cpu time      0.1918: real time      0.1915
    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.9633: real time      0.9621
    STRESS:  cpu time      3.1191: real time      3.1151
    FORCOR:  cpu time      0.0106: real time      0.0106
    FORHAR:  cpu time      0.0023: real time      0.0023
    MIXING:  cpu time      0.0141: real time      0.0141
    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    13.10728    13.10728    13.10728
  Ewald    -304.49935  -299.47436  -301.60866     7.26319     2.68290    -9.14343
  Hartree    20.09652    20.84727    20.48828     0.67759     0.11402    -1.18733
  E(xc)    -100.88089  -100.91605  -100.90161    -0.06948    -0.02408     0.07119
  Local    -115.78817  -121.58292  -119.04947    -7.47020    -2.62666     9.94727
  n-local   309.06657   310.05207   309.63529     1.60338     0.60148    -1.75883
  augment   -46.53813   -46.57891   -46.56722    -0.07373    -0.00971     0.08835
  Kinetic   225.34666   224.50678   224.93684    -0.95217    -0.76074     1.04410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08950    -0.03886     0.04071     0.97859    -0.02280    -0.93868
  in kB      -0.87235    -0.37877     0.39684     9.53867    -0.22224    -9.14969
  external pressure =       -0.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      164.37
      direct lattice vectors                 reciprocal lattice vectors
     5.461527815  0.000000000  0.000000000     0.183098948 -0.000191536 -0.000361055
     0.005748986  5.495733056  0.000000000     0.000000000  0.181959347 -0.000658819
     0.010819389  0.019827764  5.476235476     0.000000000  0.000000000  0.182607195

  length of vectors
     5.461527815  5.495736063  5.476282059     0.183099405  0.181960540  0.182607195


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.294E+01 0.290E+01 -.732E-02   -.279E+01 -.233E+01 0.235E+00   -.137E+01 -.867E+00 -.381E+00   -.293E-03 -.882E-04 0.418E-03
   -.323E+01 -.367E+01 -.388E+01   0.292E+01 0.304E+01 0.371E+01   0.137E+01 0.840E+00 0.104E+01   0.264E-03 -.206E-03 0.109E-03
   0.798E+00 -.659E+01 0.653E+01   -.127E+01 0.580E+01 -.597E+01   0.583E+00 0.176E+01 -.194E+01   -.286E-03 0.495E-04 -.441E-03
   0.114E+01 0.193E+01 0.834E+00   -.587E+00 -.180E+01 -.861E+00   -.751E+00 -.202E+00 -.244E+00   0.341E-03 0.259E-03 -.128E-03
   -.252E+01 -.466E+01 0.754E-01   0.225E+01 0.409E+01 -.431E+00   0.101E+01 0.158E+01 -.174E+00   0.282E-03 -.772E-04 -.342E-03
   0.523E+01 0.695E+01 0.126E+01   -.447E+01 -.612E+01 -.137E+01   -.189E+01 -.208E+01 0.465E+00   -.320E-03 -.234E-03 -.110E-03
   -.255E+01 0.504E+01 -.338E+01   0.251E+01 -.435E+01 0.310E+01   0.406E-01 -.939E+00 0.683E+00   0.244E-03 0.692E-04 0.412E-03
   -.193E+01 -.180E+01 -.150E+01   0.144E+01 0.168E+01 0.159E+01   0.113E+01 -.191E+00 0.620E+00   -.190E-03 0.151E-03 0.145E-03
 -----------------------------------------------------------------------------------------------
   -.124E+00 0.958E-01 -.671E-01   -.866E-14 0.755E-14 0.111E-14   0.124E+00 -.957E-01 0.670E-01   0.422E-04 -.772E-04 0.628E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.11682      0.03834      5.44719        -1.225162     -0.301695     -0.153646
      1.28398      1.41359      1.33520         1.054412      0.207574      0.867389
      5.43075      2.78419      2.77233         0.110974      0.962246     -1.374295
      1.40164      4.07494      4.14639        -0.192616     -0.071142     -0.271959
      2.64143      5.46166      2.76467         0.736882      1.012342     -0.529551
      4.19421      1.41287      4.06207        -1.123668     -1.250876      0.351088
      2.78806      2.73099      5.44007         0.006364     -0.248517      0.400846
      4.02683      4.21096      1.28266         0.632814     -0.309934      0.710128
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000012     -0.000008


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -42.92848689 eV

  energy  without entropy=      -42.92848689  energy(sigma->0) =      -42.92848689
 


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


    POTLOK:  cpu time      0.1689: real time      0.1687


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


     LOOP+:  cpu time     13.2013: real time     13.3613
    4ORBIT:  cpu time      0.0001: real time      0.0004

 total amount of memory used by VASP MPI-rank0   154364. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3691. kBytes
   fftplans                                :      75820. kBytes
   grid                                    :      27571. kBytes
   one-center                              :         24. kBytes
   wavefun                                 :      17258. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       15.604
                            User time (sec):       13.154
                          System time (sec):        2.450
                         Elapsed time (sec):       15.822
  
                   Maximum memory used (kb):     1722212.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       998925
                          Major page faults:         1490
                 Voluntary context switches:         4473
