 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.30  23:19:46
 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 = cutoff-450
   ENCUT = 450
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = -1
   NSW = 0
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   NPAR = 1

 POTCAR:    PAW_PBE 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: Si
  positions in direct lattice
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.37   2 2.37   2 2.37   2 2.37
   2  0.250  0.250  0.250-   1 2.37   1 2.37   1 2.37   1 2.37
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      40.8927

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.250000000  0.250000000  0.250000000

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

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

 
 
 KPOINTS: Convergence tutorial fixed structure    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    6    6    6

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.030475210  0.030475210  0.030475210     0.166666667 -0.000000000 -0.000000000
     0.030475210 -0.030475210  0.030475210    -0.000000000  0.166666667  0.000000000
     0.030475210  0.030475210 -0.030475210     0.000000000  0.000000000  0.166666667

  Length of vectors
     0.052784612  0.052784612  0.052784612

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     16 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.166667  0.000000  0.000000      8.000000
  0.333333  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.166667  0.166667  0.000000      6.000000
  0.333333  0.166667  0.000000     24.000000
  0.500000  0.166667  0.000000     24.000000
 -0.333333  0.166667  0.000000     24.000000
 -0.166667  0.166667  0.000000     12.000000
  0.333333  0.333333  0.000000      6.000000
  0.500000  0.333333  0.000000     24.000000
 -0.333333  0.333333  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.500000  0.333333  0.166667     24.000000
 -0.333333  0.333333  0.166667     24.000000
 -0.333333  0.500000  0.166667     12.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.030475  0.030475  0.030475      8.000000
 -0.060950  0.060950  0.060950      8.000000
 -0.091426  0.091426  0.091426      4.000000
  0.000000  0.000000  0.060950      6.000000
 -0.030475  0.030475  0.091426     24.000000
 -0.060950  0.060950  0.121901     24.000000
  0.091426 -0.091426 -0.030475     24.000000
  0.060950 -0.060950  0.000000     12.000000
  0.000000  0.000000  0.121901      6.000000
 -0.030475  0.030475  0.152376     24.000000
  0.121901 -0.121901  0.000000     12.000000
  0.000000  0.000000  0.182851      3.000000
  0.000000  0.060950  0.121901     24.000000
  0.152376 -0.091426 -0.030475     24.000000
  0.182851 -0.121901  0.000000     12.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     16   k-points in BZ     NKDIM =     16   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18146
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.04, 12.04, 12.04 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.07, 24.07, 24.07 a.u.

 SYSTEM =  cutoff-450                              
 POSCAR =  Si                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  450.0 eV  33.07 Ry    5.75 a.u.   6.69  6.69  6.69*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.342E-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 =       8.0000    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 =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.45       137.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950363  1.795925 12.288640  0.903190
  Thomas-Fermi vector in A             =   2.078733
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands             4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      450.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 
 k-points in units of 2pi/SCALE and weight: Convergence tutorial fixed structure    
   0.00000000  0.00000000  0.00000000       0.005
  -0.03047521  0.03047521  0.03047521       0.037
  -0.06095042  0.06095042  0.06095042       0.037
  -0.09142563  0.09142563  0.09142563       0.019
   0.00000000  0.00000000  0.06095042       0.028
  -0.03047521  0.03047521  0.09142563       0.111
  -0.06095042  0.06095042  0.12190084       0.111
   0.09142563 -0.09142563 -0.03047521       0.111
   0.06095042 -0.06095042  0.00000000       0.056
   0.00000000  0.00000000  0.12190084       0.028
  -0.03047521  0.03047521  0.15237605       0.111
   0.12190084 -0.12190084  0.00000000       0.056
   0.00000000  0.00000000  0.18285126       0.014
   0.00000000  0.06095042  0.12190084       0.111
   0.15237605 -0.09142563 -0.03047521       0.111
   0.18285126 -0.12190084  0.00000000       0.056
 
 k-points in reciprocal lattice and weights: Convergence tutorial fixed structure    
   0.00000000  0.00000000  0.00000000       0.005
   0.16666667  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.037
   0.50000000  0.00000000  0.00000000       0.019
   0.16666667  0.16666667  0.00000000       0.028
   0.33333333  0.16666667  0.00000000       0.111
   0.50000000  0.16666667  0.00000000       0.111
  -0.33333333  0.16666667  0.00000000       0.111
  -0.16666667  0.16666667  0.00000000       0.056
   0.33333333  0.33333333  0.00000000       0.028
   0.50000000  0.33333333  0.00000000       0.111
  -0.33333333  0.33333333  0.00000000       0.056
   0.50000000  0.50000000  0.00000000       0.014
   0.50000000  0.33333333  0.16666667       0.111
  -0.33333333  0.33333333  0.16666667       0.111
  -0.33333333  0.50000000  0.16666667       0.056
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.36723148  1.36723148  1.36723148
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:     893
 k-point     2 :   0.1667 0.0000 0.0000  plane waves:     911
 k-point     3 :   0.3333 0.0000 0.0000  plane waves:     896
 k-point     4 :   0.5000 0.0000 0.0000  plane waves:     886
 k-point     5 :   0.1667 0.1667 0.0000  plane waves:     897
 k-point     6 :   0.3333 0.1667 0.0000  plane waves:     875
 k-point     7 :   0.5000 0.1667 0.0000  plane waves:     886
 k-point     8 :  -0.3333 0.1667 0.0000  plane waves:     889
 k-point     9 :  -0.1667 0.1667 0.0000  plane waves:     887
 k-point    10 :   0.3333 0.3333 0.0000  plane waves:     866
 k-point    11 :   0.5000 0.3333 0.0000  plane waves:     895
 k-point    12 :  -0.3333 0.3333 0.0000  plane waves:     893
 k-point    13 :   0.5000 0.5000 0.0000  plane waves:     894
 k-point    14 :   0.5000 0.3333 0.1667  plane waves:     878
 k-point    15 :  -0.3333 0.3333 0.1667  plane waves:     884
 k-point    16 :  -0.3333 0.5000 0.1667  plane waves:     896

 maximum and minimum number of plane-waves per node :       911      866

 maximum number of plane-waves:       911
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    6   IZMAX=    6
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -6


 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    48578. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        962. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       1898. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         17549 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.514
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0020: real time      0.0020


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




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


    POTLOK:  cpu time      0.0478: real time      0.0496
    SETDIJ:  cpu time      0.0872: real time      0.0871
     EDDAV:  cpu time      0.4448: real time      0.4478
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.5800: real time      0.5848

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.4933425E+01  (-0.3014032E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560103
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00271192
  eigenvalues    EBANDS =        17.27215571
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.93342524 eV

  energy without entropy =        4.93613716  energy(sigma->0) =        4.93478120


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




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


     EDDAV:  cpu time      0.2156: real time      0.2155
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2158: real time      0.2157

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1569201E+02  (-0.1494948E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560103
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.57742964
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.75858891 eV

  energy without entropy =      -10.75858891  energy(sigma->0) =      -10.75858891


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




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


     EDDAV:  cpu time      0.1805: real time      0.1803
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1806: real time      0.1805

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.2386322E+00  (-0.2386322E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560103
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33879746
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99722108 eV

  energy without entropy =      -10.99722108  energy(sigma->0) =      -10.99722108


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




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


     EDDAV:  cpu time      0.2244: real time      0.2242
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2246: real time      0.2244

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1024143E-02  (-0.1024143E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560103
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33777332
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99824523 eV

  energy without entropy =      -10.99824523  energy(sigma->0) =      -10.99824523


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




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


     EDDAV:  cpu time      0.1793: real time      0.1791
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0281: real time      0.0281
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      0.2122: real time      0.2120

 eigenvalue-minimisations  :   328
 total energy-change (2. order) :-0.6493203E-06  (-0.6492708E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4688469 magnetization 

 Broyden mixing:
  rms(total) = 0.47608E+00    rms(broyden)= 0.47608E+00
  rms(prec ) = 0.93762E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560103
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33777267
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99824588 eV

  energy without entropy =      -10.99824588  energy(sigma->0) =      -10.99824588


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




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


    POTLOK:  cpu time      0.0061: real time      0.0061
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.1844: real time      0.1841
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0221: real time      0.0221
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      0.2847: real time      0.2845

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.1184589E+00  (-0.7673380E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4631484 magnetization 

 Broyden mixing:
  rms(total) = 0.29099E+00    rms(broyden)= 0.29099E+00
  rms(prec ) = 0.55892E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5630
  2.5630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -12.80649367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45299308
  PAW double counting   =       370.98041250     -335.89702683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.80825307
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87978694 eV

  energy without entropy =      -10.87978694  energy(sigma->0) =      -10.87978694


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




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


    POTLOK:  cpu time      0.0058: real time      0.0058
    SETDIJ:  cpu time      0.0693: real time      0.0693
     EDDAV:  cpu time      0.1862: real time      0.1877
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0262: real time      0.0269
    MIXING:  cpu time      0.0055: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      0.2933: real time      0.2957

 eigenvalue-minimisations  :   320
 total energy-change (2. order) : 0.5483230E-01  (-0.1481483E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4561866 magnetization 

 Broyden mixing:
  rms(total) = 0.17659E-01    rms(broyden)= 0.17659E-01
  rms(prec ) = 0.40462E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0647
  1.7404  2.3890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.24827514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06127445
  PAW double counting   =       833.48730658     -798.53718228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.04640958
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82495464 eV

  energy without entropy =      -10.82495464  energy(sigma->0) =      -10.82495464


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




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


    POTLOK:  cpu time      0.0076: real time      0.0079
    SETDIJ:  cpu time      0.0747: real time      0.0759
     EDDAV:  cpu time      0.1742: real time      0.1759
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0234: real time      0.0233
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      0.2850: real time      0.2882

 eigenvalue-minimisations  :   296
 total energy-change (2. order) :-0.1184461E-02  (-0.3943405E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4571507 magnetization 

 Broyden mixing:
  rms(total) = 0.74924E-02    rms(broyden)= 0.74924E-02
  rms(prec ) = 0.13192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2394
  2.7722  1.9730  1.9730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.18185005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06113270
  PAW double counting   =       840.26792430     -805.29115842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.95201670
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82613910 eV

  energy without entropy =      -10.82613910  energy(sigma->0) =      -10.82613910


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0698: real time      0.0698
     EDDAV:  cpu time      0.1967: real time      0.1969
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0228: real time      0.0228
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      0.3002: real time      0.3005

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.2079422E-03  (-0.2001866E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4572643 magnetization 

 Broyden mixing:
  rms(total) = 0.54845E-02    rms(broyden)= 0.54845E-02
  rms(prec ) = 0.64115E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1384
  0.9711  2.6514  2.6514  2.2796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.22389980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05313725
  PAW double counting   =       840.85835993     -805.87913088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98339988
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82634705 eV

  energy without entropy =      -10.82634705  energy(sigma->0) =      -10.82634705


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0670: real time      0.0672
     EDDAV:  cpu time      0.1739: real time      0.1739
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0241: real time      0.0241
    MIXING:  cpu time      0.0051: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.2762: real time      0.2765

 eigenvalue-minimisations  :   304
 total energy-change (2. order) :-0.2886997E-04  (-0.3489443E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4572425 magnetization 

 Broyden mixing:
  rms(total) = 0.87783E-03    rms(broyden)= 0.87783E-03
  rms(prec ) = 0.96590E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9174
  2.9140  2.4517  2.0668  1.0774  1.0774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.23322591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05258411
  PAW double counting   =       830.01118949     -795.03187150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99205504
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82637592 eV

  energy without entropy =      -10.82637592  energy(sigma->0) =      -10.82637592


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




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


    POTLOK:  cpu time      0.0063: real time      0.0065
    SETDIJ:  cpu time      0.0691: real time      0.0691
     EDDAV:  cpu time      0.2023: real time      0.2024
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2779: real time      0.2781

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2471519E-06  (-0.5542521E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4572425 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.23196834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05265218
  PAW double counting   =       831.25590025     -796.27616014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99044366
  atomic energy  EATOM  =       206.13192747
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82637567 eV

  energy without entropy =      -10.82637567  energy(sigma->0) =      -10.82637567


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4719       2 -83.4719
 
 
 
 E-fermi :   5.8809     XC(G=0):  -9.3224     alpha+bet :-11.7304

 val. band max:        5.6227198475   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.3713415048   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.7486216573
 Fermi energy:         5.8809193975

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1927      2.00000
      2       5.6227      2.00000
      3       5.6227      2.00000
      4       5.6227      2.00000
      5       8.1765      0.00000
      6       8.1765      0.00000
      7       8.1765      0.00000
      8       8.7559      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8380      2.00000
      2       3.2589      2.00000
      3       5.1816      2.00000
      4       5.1816      2.00000
      5       7.9065      0.00000
      6       8.8122      0.00000
      7       8.8122      0.00000
      8      10.9004      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8425      2.00000
      2       0.3523      2.00000
      3       4.6397      2.00000
      4       4.6397      2.00000
      5       7.3136      0.00000
      6       9.1229      0.00000
      7       9.1229      0.00000
      8      13.4043      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9137      2.00000
      2      -1.2471      2.00000
      3       4.4437      2.00000
      4       4.4437      2.00000
      5       7.0878      0.00000
      6       8.9688      0.00000
      7       8.9688      0.00000
      8      13.3218      0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.7172      2.00000
      2       3.5686      2.00000
      3       4.4570      2.00000
      4       4.4570      2.00000
      5       7.3344      0.00000
      6       9.8317      0.00000
      7       9.9221      0.00000
      8       9.9221      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9172      2.00000
      2       1.2193      2.00000
      3       3.6614      2.00000
      4       3.9131      2.00000
      5       7.5889      0.00000
      6       9.6274      0.00000
      7      10.1217      0.00000
      8      10.6538      0.00000

 k-point     7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.7541      2.00000
      2      -0.9021      2.00000
      3       2.8902      2.00000
      4       3.8812      2.00000
      5       7.6598      0.00000
      6       9.6824      0.00000
      7      10.2242      0.00000
      8      11.9851      0.00000

 k-point     8 :      -0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.1288      2.00000
      2      -0.3173      2.00000
      3       2.6298      2.00000
      4       4.3491      2.00000
      5       8.0461      0.00000
      6       9.7034      0.00000
      7       9.8337      0.00000
      8      12.8162      0.00000

 k-point     9 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2607      2.00000
      2       1.9253      2.00000
      3       3.2642      2.00000
      4       5.0658      2.00000
      5       8.5989      0.00000
      6       9.1567      0.00000
      7       9.4327      0.00000
      8      11.2031      0.00000

 k-point    10 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3227      2.00000
      2       0.6323      2.00000
      3       3.2546      2.00000
      4       3.2546      2.00000
      5       6.3784      0.00000
      6       7.6411      0.00000
      7      12.7940      0.00000
      8      12.7940      0.00000

 k-point    11 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.1825      2.00000
      2      -0.8950      2.00000
      3       2.0718      2.00000
      4       3.1198      2.00000
      5       6.7159      0.00000
      6       8.3426      0.00000
      7      12.9882      0.00000
      8      12.9985      0.00000

 k-point    12 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9957      2.00000
      2      -1.0911      2.00000
      3       1.3103      2.00000
      4       3.5528      2.00000
      5       7.2076      0.00000
      6      11.3981      0.00000
      7      12.0275      0.00000
      8      12.5920      0.00000

 k-point    13 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.1240      2.00000
      2      -2.1240      2.00000
      3       2.8273      2.00000
      4       2.8273      2.00000
      5       6.3713      0.00000
      6       6.3713      0.00000
      7      15.5571      0.00000
      8      15.5571      0.00000

 k-point    14 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1      -3.9468      2.00000
      2       0.0146      2.00000
      3       2.1310      2.00000
      4       3.3782      2.00000
      5       8.4656      0.00000
      6       9.3397      0.00000
      7       9.7982      0.00000
      8      12.6044      0.00000

 k-point    15 :      -0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1      -2.9865      2.00000
      2      -1.1575      2.00000
      3       1.6965      2.00000
      4       2.9243      2.00000
      5       8.9854      0.00000
      6       9.1385      0.00000
      7      11.6777      0.00000
      8      12.0596      0.00000

 k-point    16 :      -0.3333    0.5000    0.1667
  band No.  band energies     occupation 
      1      -2.0107      2.00000
      2      -2.0107      2.00000
      3       2.0610      2.00000
      4       2.0610      2.00000
      5       8.3718      0.00000
      6       8.3718      0.00000
      7      12.3084      0.00000
      8      12.3084      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
 18.436  25.722   0.000   0.000   0.000   0.000   0.000   0.000
 25.722  35.891   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.181  -0.000  -0.000   7.790  -0.000  -0.000
  0.000   0.000  -0.000   4.181  -0.000  -0.000   7.790  -0.000
  0.000   0.000  -0.000  -0.000   4.181  -0.000  -0.000   7.790
  0.000   0.000   7.790  -0.000  -0.000  14.528  -0.000  -0.000
  0.000   0.000  -0.000   7.790  -0.000  -0.000  14.528  -0.000
  0.000   0.000  -0.000  -0.000   7.790  -0.000  -0.000  14.528
 total augmentation occupancy for first ion, spin component:            1
  5.538  -2.067  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -2.067   0.883   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   2.906  -0.000   0.000  -0.648   0.000  -0.000
 -0.000  -0.000  -0.000   2.906  -0.000   0.000  -0.648  -0.000
 -0.000  -0.000   0.000  -0.000   2.906  -0.000   0.000  -0.648
 -0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000   0.000
 -0.000   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
 -0.000   0.000  -0.000  -0.000  -0.648   0.000  -0.000   0.153


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


    CHARGE:  cpu time      0.0282: real time      0.0281
    FORLOC:  cpu time      0.0040: real time      0.0040
    FORNL :  cpu time      0.0565: real time      0.0565
    STRESS:  cpu time      0.1740: real time      0.1739
    FORCOR:  cpu time      0.0054: real time      0.0054
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0046: real time      0.0046
    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     3.29282     3.29282     3.29282
  Ewald     -75.64560   -75.64560   -75.64560     0.00000     0.00000    -0.00000
  Hartree     5.07792     5.07792     5.07792     0.00000     0.00000     0.00000
  E(xc)     -25.25406   -25.25406   -25.25406     0.00000     0.00000     0.00000
  Local     -29.54731   -29.54731   -29.54731     0.00001     0.00001     0.00001
  n-local    78.73565    79.56161    73.86827     2.35736    -1.06332     0.69174
  augment   -11.62131   -11.62131   -11.62131    -0.00001    -0.00001    -0.00001
  Kinetic    58.23695    56.35802    54.37025     3.53746    -0.97019     0.94642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01271     0.01271     0.01271    -0.00000     0.00000    -0.00000
  in kB       0.49800     0.49800     0.49800    -0.00000     0.00000    -0.00000
  external pressure =        0.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.890E-08 0.890E-08 0.526E-08   -.863E-15 0.716E-15 -.109E-14   0.000E+00 0.278E-16 0.278E-16   -.101E-08 -.101E-08 -.101E-08
   -.890E-08 -.890E-08 -.526E-08   0.109E-14 -.685E-15 0.440E-15   0.000E+00 -.208E-16 -.382E-16   0.101E-08 0.101E-08 0.101E-08
 -----------------------------------------------------------------------------------------------
   0.912E-13 0.185E-13 -.119E-13   0.230E-15 0.309E-16 -.651E-15   0.000E+00 0.694E-17 -.104E-16   0.287E-14 0.180E-14 -.205E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.000000
      1.36723      1.36723      1.36723         0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.82637567 eV

  energy  without entropy=      -10.82637567  energy(sigma->0) =      -10.82637567
 


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


    POTLOK:  cpu time      0.0753: real time      0.0752


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


     LOOP+:  cpu time      3.5632: real time      3.5740
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    48578. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        962. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       1898. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        6.308
                            User time (sec):        4.041
                          System time (sec):        2.267
                         Elapsed time (sec):        9.043
  
                   Maximum memory used (kb):     1497560.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       298030
                          Major page faults:         1125
                 Voluntary context switches:         9348
