 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.30  08:30:23
 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 thirdorder and Phonopy fixed-structure reference
   ENCUT = 450
   PREC = Accurate
   EDIFF = 1E-6
   NELM = 120
   ALGO = Normal
   ISMEAR = 0
   SIGMA = 0.05
   IBRION = -1
   NSW = 0
   ISYM = 0
   LREAL = .FALSE.
   LASPH = .TRUE.
   ADDGRID = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NBANDS = 48

 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: 4fed0a5de7881282426eb65b6aaff42699ec4aa2
  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  0.002  0.000-   9 2.34  13 2.35  10 2.35  11 2.36
   2  0.500  0.000  0.000-   9 2.35  10 2.35  12 2.35  14 2.35
   3  0.000  0.500  0.000-   9 2.35  11 2.35  12 2.35  15 2.35
   4  0.500  0.500  0.000-  10 2.35  11 2.35  12 2.35  16 2.35
   5  0.000  0.000  0.500-   9 2.35  13 2.35  14 2.35  15 2.35
   6  0.500  0.000  0.500-  10 2.35  13 2.35  14 2.35  16 2.35
   7  0.000  0.500  0.500-  11 2.35  13 2.35  15 2.35  16 2.35
   8  0.500  0.500  0.500-  12 2.35  14 2.35  15 2.35  16 2.35
   9  0.125  0.125  0.125-   1 2.34   2 2.35   3 2.35   5 2.35
  10  0.625  0.125  0.125-   2 2.35   4 2.35   6 2.35   1 2.35
  11  0.125  0.625  0.125-   3 2.35   4 2.35   7 2.35   1 2.36
  12  0.625  0.625  0.125-   2 2.35   3 2.35   4 2.35   8 2.35
  13  0.125  0.125  0.625-   5 2.35   6 2.35   7 2.35   1 2.35
  14  0.625  0.125  0.625-   2 2.35   5 2.35   6 2.35   8 2.35
  15  0.125  0.625  0.625-   3 2.35   5 2.35   7 2.35   8 2.35
  16  0.625  0.625  0.625-   4 2.35   6 2.35   7 2.35   8 2.35
 

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 :     320.2060

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  5.430000000  5.430000000    -0.092081031  0.092081031  0.092081031
     5.430000000  0.000000000  5.430000000     0.092081031 -0.092081031  0.092081031
     5.430000000  5.430000000  0.000000000     0.092081031  0.092081031 -0.092081031

  length of vectors
     7.679179644  7.679179644  7.679179644     0.159489025  0.159489025  0.159489025

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.001841621  0.000000000
     0.500000000  1.000000000  0.000000000
     1.000000000  0.500000000  0.000000000
     0.500000000  0.500000000  0.000000000
     1.000000000  0.000000000  0.500000000
     0.500000000  0.000000000  0.500000000
     1.000000000  0.500000000  0.500000000
     0.500000000  0.500000000  0.500000000
     0.125000000  0.125000000  0.125000000
     0.625000000  0.125000000  0.125000000
     0.125000000  0.625000000  0.125000000
     0.625000000  0.625000000  0.125000000
     0.125000000  0.125000000  0.625000000
     0.625000000  0.125000000  0.625000000
     0.125000000  0.625000000  0.625000000
     0.625000000  0.625000000  0.625000000

  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
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16

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

 
 
 KPOINTS: Gamma                                   

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)
    -0.030693677  0.030693677  0.030693677     0.333333333 -0.000000000 -0.000000000
     0.030693677 -0.030693677  0.030693677    -0.000000000  0.333333333  0.000000000
     0.030693677  0.030693677 -0.030693677     0.000000000  0.000000000  0.333333333

  Length of vectors
     0.053163008  0.053163008  0.053163008

  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
  0.000000  0.000000  0.333333      2.000000
  0.333333  0.333333  0.333333      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.333333  0.333333      2.000000
  0.333333  0.000000  0.333333      2.000000
 -0.333333  0.333333  0.000000      2.000000
  0.000000 -0.333333  0.333333      2.000000
  0.333333  0.000000 -0.333333      2.000000
  0.333333  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
 -0.030694  0.030694  0.030694      2.000000
  0.030694 -0.030694  0.030694      2.000000
  0.030694  0.030694 -0.030694      2.000000
  0.030694  0.030694  0.030694      2.000000
  0.000000  0.000000  0.061387      2.000000
  0.061387  0.000000  0.000000      2.000000
  0.000000  0.061387  0.000000      2.000000
  0.061387 -0.061387  0.000000      2.000000
  0.000000  0.061387 -0.061387      2.000000
 -0.061387  0.000000  0.061387      2.000000
 -0.030694 -0.030694  0.092081      2.000000
  0.030694 -0.092081  0.030694      2.000000
 -0.092081  0.030694  0.030694      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     16
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 157464
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 131719
   dimension x,y,z NGX =    54 NGY =   54 NGZ =   54
   dimension x,y,z NGXF=   108 NGYF=  108 NGZF=  108
   support grid    NGXF=   216 NGYF=  216 NGZF=  216
   ions per type =              16
   NGX,Y,Z   is equivalent  to a cutoff of  11.69, 11.69, 11.69 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.38, 23.38, 23.38 a.u.

 SYSTEM =  Si thirdorder and Phonopy fixed-structur
 POSCAR =  4fed0a5de7881282426eb65b6aaff42699ec4aa2

 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.  13.28 13.28 13.28*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=  -0.135E-26a.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 =      64.0000    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 =  0.52E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.01       135.05
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.957176  1.808800 12.465458  0.916185
  Thomas-Fermi vector in A             =   2.086170
 
 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            16
 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 :      320.21
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.430000000  5.430000000    -0.092081031  0.092081031  0.092081031
     5.430000000  0.000000000  5.430000000     0.092081031 -0.092081031  0.092081031
     5.430000000  5.430000000  0.000000000     0.092081031  0.092081031 -0.092081031

  length of vectors
     7.679179644  7.679179644  7.679179644     0.159489025  0.159489025  0.159489025


 
 k-points in units of 2pi/SCALE and weight: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.037
  -0.03069368  0.03069368  0.03069368       0.074
   0.03069368 -0.03069368  0.03069368       0.074
   0.03069368  0.03069368 -0.03069368       0.074
   0.03069368  0.03069368  0.03069368       0.074
   0.00000000  0.00000000  0.06138735       0.074
   0.06138735  0.00000000  0.00000000       0.074
   0.00000000  0.06138735  0.00000000       0.074
   0.06138735 -0.06138735  0.00000000       0.074
   0.00000000  0.06138735 -0.06138735       0.074
  -0.06138735  0.00000000  0.06138735       0.074
  -0.03069368 -0.03069368  0.09208103       0.074
   0.03069368 -0.09208103  0.03069368       0.074
  -0.09208103  0.03069368  0.03069368       0.074
 
 k-points in reciprocal lattice and weights: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.074
   0.00000000  0.33333333  0.00000000       0.074
   0.00000000  0.00000000  0.33333333       0.074
   0.33333333  0.33333333  0.33333333       0.074
   0.33333333  0.33333333  0.00000000       0.074
   0.00000000  0.33333333  0.33333333       0.074
   0.33333333  0.00000000  0.33333333       0.074
  -0.33333333  0.33333333  0.00000000       0.074
   0.00000000 -0.33333333  0.33333333       0.074
   0.33333333  0.00000000 -0.33333333       0.074
   0.33333333  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) 
   0.00000000  0.00184162  0.00000000
   0.50000000  0.00000000  0.00000000
   0.00000000  0.50000000  0.00000000
   0.50000000  0.50000000  0.00000000
   0.00000000  0.00000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.50000000  0.50000000
   0.12500000  0.12500000  0.12500000
   0.62500000  0.12500000  0.12500000
   0.12500000  0.62500000  0.12500000
   0.62500000  0.62500000  0.12500000
   0.12500000  0.12500000  0.62500000
   0.62500000  0.12500000  0.62500000
   0.12500000  0.62500000  0.62500000
   0.62500000  0.62500000  0.62500000
 
 position of ions in cartesian coordinates  (Angst):
   0.01000000  0.00000000  0.01000000
   0.00000000  2.71500000  2.71500000
   2.71500000  0.00000000  2.71500000
   2.71500000  2.71500000  5.43000000
   2.71500000  2.71500000  0.00000000
   2.71500000  5.43000000  2.71500000
   5.43000000  2.71500000  2.71500000
   5.43000000  5.43000000  5.43000000
   1.35750000  1.35750000  1.35750000
   1.35750000  4.07250000  4.07250000
   4.07250000  1.35750000  4.07250000
   4.07250000  4.07250000  6.78750000
   4.07250000  4.07250000  1.35750000
   4.07250000  6.78750000  4.07250000
   6.78750000  4.07250000  4.07250000
   6.78750000  6.78750000  6.78750000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    6879
 k-point     2 :   0.3333 0.0000 0.0000  plane waves:    6952
 k-point     3 :   0.0000 0.3333 0.0000  plane waves:    6952
 k-point     4 :   0.0000 0.0000 0.3333  plane waves:    6952
 k-point     5 :   0.3333 0.3333 0.3333  plane waves:    6952
 k-point     6 :   0.3333 0.3333 0.0000  plane waves:    6967
 k-point     7 :   0.0000 0.3333 0.3333  plane waves:    6967
 k-point     8 :   0.3333 0.0000 0.3333  plane waves:    6967
 k-point     9 :  -0.3333 0.3333 0.0000  plane waves:    6895
 k-point    10 :   0.0000-0.3333 0.3333  plane waves:    6895
 k-point    11 :   0.3333 0.0000-0.3333  plane waves:    6895
 k-point    12 :   0.3333 0.3333-0.3333  plane waves:    6895
 k-point    13 :  -0.3333 0.3333-0.3333  plane waves:    6895
 k-point    14 :   0.3333-0.3333-0.3333  plane waves:    6895

 maximum and minimum number of plane-waves per node :      6967     6879

 maximum number of plane-waves:      6967
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   13   IZMAX=   13
   IXMIN=  -13   IYMIN=  -13   IZMIN=  -13


 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   367792. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8025. kBytes
   fftplans                                :     185876. kBytes
   grid                                    :      67557. kBytes
   one-center                              :         49. kBytes
   wavefun                                 :      76285. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 27   NGZ = 27
  (NGX  =108   NGY  =108   NGZ  =108)
  gives a total of  19683 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      64.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        127596 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.259
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0207: real time      0.0208


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




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


    POTLOK:  cpu time      0.0710: real time      0.0724
    SETDIJ:  cpu time      1.1224: real time      1.1232
     EDDAV:  cpu time      1.3620: real time      1.3718
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.5562: real time      2.5682

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1319240E+03  (-0.2213554E+04)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91317810
  Ewald energy   TEWEN  =     -1828.50382449
  -Hartree energ DENC   =       -88.01097776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -148.81488445
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00466026
  eigenvalues    EBANDS =       239.79728424
  atomic energy  EATOM  =      1649.05541978
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       131.92404435 eV

  energy without entropy =      131.92870461  energy(sigma->0) =      131.92637448


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




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


     EDDAV:  cpu time      1.2712: real time      1.2724
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2720: real time      1.2731

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2085118E+03  (-0.1944613E+03)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91317810
  Ewald energy   TEWEN  =     -1828.50382449
  -Hartree energ DENC   =       -88.01097776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -148.81488445
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        31.28080665
  atomic energy  EATOM  =      1649.05541978
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.58777300 eV

  energy without entropy =      -76.58777299  energy(sigma->0) =      -76.58777299


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




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


     EDDAV:  cpu time      1.3062: real time      1.3069
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3069: real time      1.3076

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1122429E+02  (-0.1105160E+02)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91317810
  Ewald energy   TEWEN  =     -1828.50382449
  -Hartree energ DENC   =       -88.01097776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -148.81488445
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        20.05651224
  atomic energy  EATOM  =      1649.05541978
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.81206739 eV

  energy without entropy =      -87.81206739  energy(sigma->0) =      -87.81206739


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




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


     EDDAV:  cpu time      1.3209: real time      1.3216
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3216: real time      1.3224

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2216285E+00  (-0.2207701E+00)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91317810
  Ewald energy   TEWEN  =     -1828.50382449
  -Hartree energ DENC   =       -88.01097776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -148.81488445
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        19.83488371
  atomic energy  EATOM  =      1649.05541978
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -88.03369592 eV

  energy without entropy =      -88.03369592  energy(sigma->0) =      -88.03369592


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




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


     EDDAV:  cpu time      1.2955: real time      1.2962
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.6704: real time      0.6710
    MIXING:  cpu time      0.0438: real time      0.0438
    --------------------------------------------
      LOOP:  cpu time      2.0104: real time      2.0117

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5947508E-02  (-0.5942160E-02)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.7600106 magnetization 

 Broyden mixing:
  rms(total) = 0.13864E+01    rms(broyden)= 0.13864E+01
  rms(prec ) = 0.18143E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91317810
  Ewald energy   TEWEN  =     -1828.50382449
  -Hartree energ DENC   =       -88.01097776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -148.81488445
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        19.82893620
  atomic energy  EATOM  =      1649.05541978
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -88.03964343 eV

  energy without entropy =      -88.03964343  energy(sigma->0) =      -88.03964343


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




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


    POTLOK:  cpu time      0.0337: real time      0.0338
    SETDIJ:  cpu time      1.1215: real time      1.1222
     EDDAV:  cpu time      1.2291: real time      1.2300
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.6418: real time      0.6432
    MIXING:  cpu time      0.0373: real time      0.0374
    --------------------------------------------
      LOOP:  cpu time      3.0642: real time      3.0674

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.1022003E+01  (-0.5157185E-01)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.7143146 magnetization 

 Broyden mixing:
  rms(total) = 0.85013E+00    rms(broyden)= 0.85013E+00
  rms(prec ) = 0.10954E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5766
  2.5766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91317810
  Ewald energy   TEWEN  =     -1828.50382449
  -Hartree energ DENC   =      -100.13714683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -146.90378104
  PAW double counting   =      3043.22378250    -2762.62400110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        31.95873291
  atomic energy  EATOM  =      1649.05541978
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.01764017 eV

  energy without entropy =      -87.01764017  energy(sigma->0) =      -87.01764017


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




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


    POTLOK:  cpu time      0.0227: real time      0.0228
    SETDIJ:  cpu time      1.1107: real time      1.1114
     EDDAV:  cpu time      1.2339: real time      1.2366
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.6517: real time      0.6530
    MIXING:  cpu time      0.0379: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time      3.0577: real time      3.0625

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.4642468E+00  (-0.1108205E+00)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6533103 magnetization 

 Broyden mixing:
  rms(total) = 0.50566E-01    rms(broyden)= 0.50566E-01
  rms(prec ) = 0.77554E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2554
  2.2554  2.2554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91317810
  Ewald energy   TEWEN  =     -1828.50382449
  -Hartree energ DENC   =      -120.55353428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -143.62162489
  PAW double counting   =      7077.45288879    -6798.03902823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        50.74313180
  atomic energy  EATOM  =      1649.05541978
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.55339342 eV

  energy without entropy =      -86.55339342  energy(sigma->0) =      -86.55339342


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




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


    POTLOK:  cpu time      0.0229: real time      0.0230
    SETDIJ:  cpu time      1.1173: real time      1.1180
     EDDAV:  cpu time      1.2251: real time      1.2271
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.6404: real time      0.6410
    MIXING:  cpu time      0.0387: real time      0.0388
    --------------------------------------------
      LOOP:  cpu time      3.0452: real time      3.0485

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.9192835E-02  (-0.6838948E-02)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6614857 magnetization 

 Broyden mixing:
  rms(total) = 0.17514E-01    rms(broyden)= 0.17514E-01
  rms(prec ) = 0.25969E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2753
  2.7707  2.0276  2.0276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91317810
  Ewald energy   TEWEN  =     -1828.50382449
  -Hartree energ DENC   =      -119.23280177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -143.73378622
  PAW double counting   =      7022.15577795    -6742.47385031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        49.25730071
  atomic energy  EATOM  =      1649.05541978
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.56258625 eV

  energy without entropy =      -86.56258625  energy(sigma->0) =      -86.56258625


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




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


    POTLOK:  cpu time      0.0215: real time      0.0215
    SETDIJ:  cpu time      1.1057: real time      1.1065
     EDDAV:  cpu time      1.3030: real time      1.3062
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.6163: real time      0.6169
    MIXING:  cpu time      0.0381: real time      0.0381
    --------------------------------------------
      LOOP:  cpu time      3.0854: real time      3.0900

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1633666E-02  (-0.2613647E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6616541 magnetization 

 Broyden mixing:
  rms(total) = 0.16601E-01    rms(broyden)= 0.16601E-01
  rms(prec ) = 0.18447E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3865
  3.7042  0.9743  2.5373  2.3301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91317810
  Ewald energy   TEWEN  =     -1828.50382449
  -Hartree energ DENC   =      -119.78667302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -143.64206378
  PAW double counting   =      7064.70080947    -6785.03344773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        49.73238175
  atomic energy  EATOM  =      1649.05541978
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.56421992 eV

  energy without entropy =      -86.56421992  energy(sigma->0) =      -86.56421992


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




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


    POTLOK:  cpu time      0.0218: real time      0.0219
    SETDIJ:  cpu time      1.1040: real time      1.1046
     EDDAV:  cpu time      1.2197: real time      1.2227
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.6257: real time      0.6262
    MIXING:  cpu time      0.0429: real time      0.0430
    --------------------------------------------
      LOOP:  cpu time      3.0149: real time      3.0192

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.5264728E-03  (-0.1090433E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6621332 magnetization 

 Broyden mixing:
  rms(total) = 0.78945E-02    rms(broyden)= 0.78945E-02
  rms(prec ) = 0.80890E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9185
  3.0055  2.3355  2.2181  1.0168  1.0168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91317810
  Ewald energy   TEWEN  =     -1828.50382449
  -Hartree energ DENC   =      -119.81604365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -143.63892560
  PAW double counting   =      6934.18919442    -6654.50590686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        49.74216190
  atomic energy  EATOM  =      1649.05541978
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.56474639 eV

  energy without entropy =      -86.56474639  energy(sigma->0) =      -86.56474639


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




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


    POTLOK:  cpu time      0.0265: real time      0.0266
    SETDIJ:  cpu time      1.1006: real time      1.1015
     EDDAV:  cpu time      1.3090: real time      1.3107
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.6241: real time      0.6246
    MIXING:  cpu time      0.0389: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time      3.0999: real time      3.1032

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.8480216E-06  (-0.2459166E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6623179 magnetization 

 Broyden mixing:
  rms(total) = 0.64654E-03    rms(broyden)= 0.64654E-03
  rms(prec ) = 0.79533E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8136
  3.0731  2.3043  2.3043  1.3817  1.0278  0.7901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91317810
  Ewald energy   TEWEN  =     -1828.50382449
  -Hartree energ DENC   =      -119.82219666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -143.63542872
  PAW double counting   =      6975.52107302    -6695.83544533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        49.74247876
  atomic energy  EATOM  =      1649.05541978
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.56474554 eV

  energy without entropy =      -86.56474554  energy(sigma->0) =      -86.56474554


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




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


    POTLOK:  cpu time      0.0228: real time      0.0229
    SETDIJ:  cpu time      1.1074: real time      1.1087
     EDDAV:  cpu time      1.0551: real time      1.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.6201: real time      0.6207
    MIXING:  cpu time      0.0395: real time      0.0396
    --------------------------------------------
      LOOP:  cpu time      2.8459: real time      2.8500

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2361549E-05  (-0.1957079E-06)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6622636 magnetization 

 Broyden mixing:
  rms(total) = 0.28155E-03    rms(broyden)= 0.28155E-03
  rms(prec ) = 0.35868E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9032
  3.2299  2.6156  2.3187  2.3187  0.9608  0.9608  0.9180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91317810
  Ewald energy   TEWEN  =     -1828.50382449
  -Hartree energ DENC   =      -119.83314289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -143.63517892
  PAW double counting   =      6974.69730857    -6695.01188513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        49.75337707
  atomic energy  EATOM  =      1649.05541978
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.56474790 eV

  energy without entropy =      -86.56474790  energy(sigma->0) =      -86.56474790


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




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


    POTLOK:  cpu time      0.0218: real time      0.0218
    SETDIJ:  cpu time      1.1039: real time      1.1046
     EDDAV:  cpu time      0.9579: real time      0.9593
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0843: real time      2.0864

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.5473320E-06  (-0.6709178E-07)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6622636 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91317810
  Ewald energy   TEWEN  =     -1828.50382449
  -Hartree energ DENC   =      -119.83102361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -143.63619393
  PAW double counting   =      6973.76541408    -6694.07904334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        49.75132606
  atomic energy  EATOM  =      1649.05541978
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.56474736 eV

  energy without entropy =      -86.56474736  energy(sigma->0) =      -86.56474736


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.2316       2 -83.2364       3 -83.2315       4 -83.2267       5 -83.2363
       6 -83.2315       7 -83.2267       8 -83.2315       9 -83.2347      10 -83.2316
      11 -83.2283      12 -83.2315      13 -83.2316      14 -83.2334      15 -83.2315
      16 -83.2297
 
 
 
 E-fermi :   6.0708     XC(G=0):  -9.4058     alpha+bet :-11.9845

 val. band max:        5.8465689300   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5360145357   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.6894456058
 Fermi energy:         6.0708000677

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1238      2.00000
      2      -3.7984      2.00000
      3      -3.7909      2.00000
      4      -3.7909      2.00000
      5      -3.7837      2.00000
      6      -1.9901      2.00000
      7      -1.9783      2.00000
      8      -1.9773      2.00000
      9      -1.9773      2.00000
     10      -1.9764      2.00000
     11      -1.9648      2.00000
     12      -1.1388      2.00000
     13      -1.1314      2.00000
     14      -1.1314      2.00000
     15      -1.1238      2.00000
     16       2.9811      2.00000
     17       2.9856      2.00000
     18       2.9862      2.00000
     19       2.9862      2.00000
     20       2.9869      2.00000
     21       2.9913      2.00000
     22       4.6251      2.00000
     23       4.6360      2.00000
     24       4.6388      2.00000
     25       4.6388      2.00000
     26       4.6412      2.00000
     27       4.6412      2.00000
     28       4.6441      2.00000
     29       4.6548      2.00000
     30       5.8295      2.00000
     31       5.8379      2.00000
     32       5.8466      2.00000
     33       6.5360      0.00000
     34       6.5402      0.00000
     35       6.5447      0.00000
     36       6.5447      0.00000
     37       6.5491      0.00000
     38       6.5532      0.00000
     39       7.3767      0.00000
     40       7.3785      0.00000
     41       7.3785      0.00000
     42       7.3803      0.00000
     43       8.3953      0.00000
     44       8.4002      0.00000
     45       8.4054      0.00000
     46       9.1654      0.00000
     47       9.1669      0.00000
     48       9.1752      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7624      2.00000
      2      -4.7463      2.00000
      3      -3.6375      2.00000
      4      -3.6315      2.00000
      5      -3.6257      2.00000
      6      -3.0603      2.00000
      7      -3.0540      2.00000
      8      -3.0476      2.00000
      9      -0.7757      2.00000
     10      -0.7670      2.00000
     11      -0.7613      2.00000
     12      -0.7308      2.00000
     13      -0.7252      2.00000
     14      -0.7166      2.00000
     15       0.5046      2.00000
     16       2.2025      2.00000
     17       2.2056      2.00000
     18       2.2087      2.00000
     19       3.0574      2.00000
     20       3.0617      2.00000
     21       3.0659      2.00000
     22       3.2809      2.00000
     23       3.2843      2.00000
     24       3.2877      2.00000
     25       3.4583      2.00000
     26       4.0582      2.00000
     27       4.0621      2.00000
     28       4.0661      2.00000
     29       4.8325      2.00000
     30       4.8436      2.00000
     31       5.3819      2.00000
     32       5.3938      2.00000
     33       6.8934      0.00000
     34       6.8983      0.00000
     35       6.9031      0.00000
     36       7.6039      0.00000
     37       7.8731      0.00000
     38       7.8784      0.00000
     39       7.8836      0.00000
     40       8.1916      0.00000
     41       8.5468      0.00000
     42       8.5529      0.00000
     43       8.5591      0.00000
     44       9.0433      0.00000
     45       9.0524      0.00000
     46       9.3363      0.00000
     47       9.3490      0.00000
     48       9.9543      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.7626      2.00000
      2      -4.7472      2.00000
      3      -3.6353      2.00000
      4      -3.6314      2.00000
      5      -3.6256      2.00000
      6      -3.0579      2.00000
      7      -3.0539      2.00000
      8      -3.0485      2.00000
      9      -0.7758      2.00000
     10      -0.7673      2.00000
     11      -0.7660      2.00000
     12      -0.7302      2.00000
     13      -0.7259      2.00000
     14      -0.7234      2.00000
     15       0.5089      2.00000
     16       2.2064      2.00000
     17       2.2076      2.00000
     18       2.2122      2.00000
     19       3.0615      2.00000
     20       3.0639      2.00000
     21       3.0718      2.00000
     22       3.2801      2.00000
     23       3.2836      2.00000
     24       3.2842      2.00000
     25       3.4631      2.00000
     26       4.0565      2.00000
     27       4.0609      2.00000
     28       4.0615      2.00000
     29       4.8331      2.00000
     30       4.8396      2.00000
     31       5.3818      2.00000
     32       5.3885      2.00000
     33       6.8936      0.00000
     34       6.8945      0.00000
     35       6.9001      0.00000
     36       7.6021      0.00000
     37       7.8737      0.00000
     38       7.8756      0.00000
     39       7.8798      0.00000
     40       8.1893      0.00000
     41       8.5501      0.00000
     42       8.5555      0.00000
     43       8.5586      0.00000
     44       9.0450      0.00000
     45       9.0505      0.00000
     46       9.3367      0.00000
     47       9.3439      0.00000
     48       9.9531      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -5.7624      2.00000
      2      -4.7463      2.00000
      3      -3.6375      2.00000
      4      -3.6315      2.00000
      5      -3.6257      2.00000
      6      -3.0603      2.00000
      7      -3.0540      2.00000
      8      -3.0476      2.00000
      9      -0.7757      2.00000
     10      -0.7670      2.00000
     11      -0.7613      2.00000
     12      -0.7308      2.00000
     13      -0.7252      2.00000
     14      -0.7166      2.00000
     15       0.5046      2.00000
     16       2.2025      2.00000
     17       2.2056      2.00000
     18       2.2087      2.00000
     19       3.0574      2.00000
     20       3.0617      2.00000
     21       3.0659      2.00000
     22       3.2809      2.00000
     23       3.2843      2.00000
     24       3.2877      2.00000
     25       3.4583      2.00000
     26       4.0582      2.00000
     27       4.0621      2.00000
     28       4.0661      2.00000
     29       4.8325      2.00000
     30       4.8436      2.00000
     31       5.3819      2.00000
     32       5.3938      2.00000
     33       6.8934      0.00000
     34       6.8983      0.00000
     35       6.9031      0.00000
     36       7.6039      0.00000
     37       7.8731      0.00000
     38       7.8784      0.00000
     39       7.8836      0.00000
     40       8.1916      0.00000
     41       8.5468      0.00000
     42       8.5529      0.00000
     43       8.5591      0.00000
     44       9.0433      0.00000
     45       9.0524      0.00000
     46       9.3363      0.00000
     47       9.3490      0.00000
     48       9.9520      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -5.7623      2.00000
      2      -4.7454      2.00000
      3      -3.6377      2.00000
      4      -3.6316      2.00000
      5      -3.6280      2.00000
      6      -3.0594      2.00000
      7      -3.0541      2.00000
      8      -3.0501      2.00000
      9      -0.7680      2.00000
     10      -0.7665      2.00000
     11      -0.7607      2.00000
     12      -0.7270      2.00000
     13      -0.7245      2.00000
     14      -0.7175      2.00000
     15       0.5003      2.00000
     16       2.1990      2.00000
     17       2.2036      2.00000
     18       2.2049      2.00000
     19       3.0516      2.00000
     20       3.0596      2.00000
     21       3.0618      2.00000
     22       3.2845      2.00000
     23       3.2850      2.00000
     24       3.2884      2.00000
     25       3.4539      2.00000
     26       4.0628      2.00000
     27       4.0636      2.00000
     28       4.0680      2.00000
     29       4.8365      2.00000
     30       4.8429      2.00000
     31       5.3869      2.00000
     32       5.3940      2.00000
     33       6.8965      0.00000
     34       6.9020      0.00000
     35       6.9030      0.00000
     36       7.6057      0.00000
     37       7.8771      0.00000
     38       7.8813      0.00000
     39       7.8832      0.00000
     40       8.1943      0.00000
     41       8.5472      0.00000
     42       8.5503      0.00000
     43       8.5559      0.00000
     44       9.0455      0.00000
     45       9.0505      0.00000
     46       9.3411      0.00000
     47       9.3486      0.00000
     48       9.9566      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6394      2.00000
      2      -4.2188      2.00000
      3      -4.0242      2.00000
      4      -4.0174      2.00000
      5      -4.0160      2.00000
      6      -4.0092      2.00000
      7      -1.8649      2.00000
      8      -1.8573      2.00000
      9      -1.8572      2.00000
     10      -1.8498      2.00000
     11      -0.1750      2.00000
     12      -0.1679      2.00000
     13      -0.1666      2.00000
     14      -0.1595      2.00000
     15       0.8297      2.00000
     16       2.1896      2.00000
     17       2.1919      2.00000
     18       2.1935      2.00000
     19       2.1958      2.00000
     20       2.7849      2.00000
     21       2.7903      2.00000
     22       2.7913      2.00000
     23       2.7968      2.00000
     24       3.4183      2.00000
     25       3.4230      2.00000
     26       3.8026      2.00000
     27       4.5318      2.00000
     28       4.5405      2.00000
     29       4.5420      2.00000
     30       4.5499      2.00000
     31       4.6422      2.00000
     32       4.6490      2.00000
     33       6.5628      0.00000
     34       7.5413      0.00000
     35       7.8264      0.00000
     36       8.2830      0.00000
     37       8.2889      0.00000
     38       8.2906      0.00000
     39       8.2964      0.00000
     40       8.5783      0.00000
     41       8.5841      0.00000
     42       8.5856      0.00000
     43       8.5912      0.00000
     44       9.9547      0.00000
     45       9.9596      0.00000
     46       9.9623      0.00000
     47       9.9675      0.00000
     48      10.0648      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -5.6394      2.00000
      2      -4.2188      2.00000
      3      -4.0242      2.00000
      4      -4.0174      2.00000
      5      -4.0160      2.00000
      6      -4.0092      2.00000
      7      -1.8649      2.00000
      8      -1.8573      2.00000
      9      -1.8572      2.00000
     10      -1.8498      2.00000
     11      -0.1750      2.00000
     12      -0.1679      2.00000
     13      -0.1666      2.00000
     14      -0.1595      2.00000
     15       0.8297      2.00000
     16       2.1896      2.00000
     17       2.1919      2.00000
     18       2.1935      2.00000
     19       2.1958      2.00000
     20       2.7849      2.00000
     21       2.7903      2.00000
     22       2.7913      2.00000
     23       2.7968      2.00000
     24       3.4183      2.00000
     25       3.4230      2.00000
     26       3.8026      2.00000
     27       4.5318      2.00000
     28       4.5405      2.00000
     29       4.5420      2.00000
     30       4.5499      2.00000
     31       4.6422      2.00000
     32       4.6490      2.00000
     33       6.5628      0.00000
     34       7.5413      0.00000
     35       7.8264      0.00000
     36       8.2830      0.00000
     37       8.2889      0.00000
     38       8.2906      0.00000
     39       8.2964      0.00000
     40       8.5783      0.00000
     41       8.5841      0.00000
     42       8.5856      0.00000
     43       8.5912      0.00000
     44       9.9562      0.00000
     45       9.9612      0.00000
     46       9.9668      0.00000
     47       9.9816      0.00000
     48      10.0660      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -5.6394      2.00000
      2      -4.2187      2.00000
      3      -4.0257      2.00000
      4      -4.0167      2.00000
      5      -4.0167      2.00000
      6      -4.0077      2.00000
      7      -1.8660      2.00000
      8      -1.8578      2.00000
      9      -1.8568      2.00000
     10      -1.8486      2.00000
     11      -0.1759      2.00000
     12      -0.1672      2.00000
     13      -0.1672      2.00000
     14      -0.1586      2.00000
     15       0.8297      2.00000
     16       2.1889      2.00000
     17       2.1902      2.00000
     18       2.1952      2.00000
     19       2.1965      2.00000
     20       2.7830      2.00000
     21       2.7908      2.00000
     22       2.7909      2.00000
     23       2.7986      2.00000
     24       3.4207      2.00000
     25       3.4208      2.00000
     26       3.8025      2.00000
     27       4.5362      2.00000
     28       4.5412      2.00000
     29       4.5416      2.00000
     30       4.5463      2.00000
     31       4.6451      2.00000
     32       4.6452      2.00000
     33       6.5628      0.00000
     34       7.5414      0.00000
     35       7.8263      0.00000
     36       8.2883      0.00000
     37       8.2894      0.00000
     38       8.2897      0.00000
     39       8.2911      0.00000
     40       8.5793      0.00000
     41       8.5800      0.00000
     42       8.5895      0.00000
     43       8.5905      0.00000
     44       9.9554      0.00000
     45       9.9603      0.00000
     46       9.9645      0.00000
     47       9.9688      0.00000
     48      10.0645      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.1742      2.00000
      2      -4.8281      2.00000
      3      -4.8195      2.00000
      4      -3.8356      2.00000
      5      -3.8289      2.00000
      6      -2.8611      2.00000
      7      -2.8495      2.00000
      8      -2.8426      2.00000
      9      -1.0093      2.00000
     10      -1.0031      2.00000
     11      -0.9266      2.00000
     12       0.1893      2.00000
     13       0.1961      2.00000
     14       1.4006      2.00000
     15       1.4078      2.00000
     16       1.4259      2.00000
     17       1.8284      2.00000
     18       1.8328      2.00000
     19       2.1270      2.00000
     20       2.2665      2.00000
     21       2.2706      2.00000
     22       3.0728      2.00000
     23       3.0770      2.00000
     24       3.4244      2.00000
     25       3.5420      2.00000
     26       3.5507      2.00000
     27       3.7239      2.00000
     28       3.8443      2.00000
     29       3.8519      2.00000
     30       4.0842      2.00000
     31       4.0945      2.00000
     32       5.2689      2.00000
     33       7.3993      0.00000
     34       7.7960      0.00000
     35       7.8026      0.00000
     36       8.6857      0.00000
     37       8.6918      0.00000
     38       8.8783      0.00000
     39       9.1845      0.00000
     40       9.1916      0.00000
     41       9.3946      0.00000
     42       9.3984      0.00000
     43       9.4044      0.00000
     44       9.5473      0.00000
     45       9.5537      0.00000
     46       9.6832      0.00000
     47       9.9037      0.00000
     48       9.9112      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -5.1742      2.00000
      2      -4.8281      2.00000
      3      -4.8195      2.00000
      4      -3.8356      2.00000
      5      -3.8289      2.00000
      6      -2.8611      2.00000
      7      -2.8495      2.00000
      8      -2.8426      2.00000
      9      -1.0093      2.00000
     10      -1.0031      2.00000
     11      -0.9266      2.00000
     12       0.1893      2.00000
     13       0.1961      2.00000
     14       1.4006      2.00000
     15       1.4078      2.00000
     16       1.4258      2.00000
     17       1.8284      2.00000
     18       1.8328      2.00000
     19       2.1270      2.00000
     20       2.2665      2.00000
     21       2.2706      2.00000
     22       3.0728      2.00000
     23       3.0770      2.00000
     24       3.4244      2.00000
     25       3.5420      2.00000
     26       3.5507      2.00000
     27       3.7239      2.00000
     28       3.8443      2.00000
     29       3.8519      2.00000
     30       4.0842      2.00000
     31       4.0945      2.00000
     32       5.2689      2.00000
     33       7.3993      0.00000
     34       7.7960      0.00000
     35       7.8025      0.00000
     36       8.6857      0.00000
     37       8.6918      0.00000
     38       8.8783      0.00000
     39       9.1845      0.00000
     40       9.1916      0.00000
     41       9.3946      0.00000
     42       9.3984      0.00000
     43       9.4045      0.00000
     44       9.5473      0.00000
     45       9.5537      0.00000
     46       9.6832      0.00000
     47       9.9038      0.00000
     48       9.9099      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -5.1739      2.00000
      2      -4.8238      2.00000
      3      -4.8236      2.00000
      4      -3.8375      2.00000
      5      -3.8287      2.00000
      6      -2.8596      2.00000
      7      -2.8499      2.00000
      8      -2.8436      2.00000
      9      -1.0100      2.00000
     10      -0.9978      2.00000
     11      -0.9306      2.00000
     12       0.1895      2.00000
     13       0.2031      2.00000
     14       1.4034      2.00000
     15       1.4035      2.00000
     16       1.4244      2.00000
     17       1.8275      2.00000
     18       1.8289      2.00000
     19       2.1227      2.00000
     20       2.2663      2.00000
     21       2.2702      2.00000
     22       3.0723      2.00000
     23       3.0799      2.00000
     24       3.4252      2.00000
     25       3.5403      2.00000
     26       3.5462      2.00000
     27       3.7268      2.00000
     28       3.8458      2.00000
     29       3.8458      2.00000
     30       4.0921      2.00000
     31       4.0926      2.00000
     32       5.2737      2.00000
     33       7.4025      0.00000
     34       7.8013      0.00000
     35       7.8015      0.00000
     36       8.6840      0.00000
     37       8.6958      0.00000
     38       8.8804      0.00000
     39       9.1852      0.00000
     40       9.1951      0.00000
     41       9.3932      0.00000
     42       9.3961      0.00000
     43       9.3990      0.00000
     44       9.5482      0.00000
     45       9.5506      0.00000
     46       9.6854      0.00000
     47       9.9057      0.00000
     48       9.9063      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -5.1736      2.00000
      2      -4.8278      2.00000
      3      -4.8193      2.00000
      4      -3.8373      2.00000
      5      -3.8307      2.00000
      6      -2.8577      2.00000
      7      -2.8506      2.00000
      8      -2.8444      2.00000
      9      -1.0046      2.00000
     10      -0.9986      2.00000
     11      -0.9346      2.00000
     12       0.1966      2.00000
     13       0.2034      2.00000
     14       1.3986      2.00000
     15       1.4056      2.00000
     16       1.4241      2.00000
     17       1.8234      2.00000
     18       1.8278      2.00000
     19       2.1186      2.00000
     20       2.2659      2.00000
     21       2.2700      2.00000
     22       3.0755      2.00000
     23       3.0797      2.00000
     24       3.4258      2.00000
     25       3.5357      2.00000
     26       3.5445      2.00000
     27       3.7293      2.00000
     28       3.8402      2.00000
     29       3.8473      2.00000
     30       4.0898      2.00000
     31       4.1004      2.00000
     32       5.2785      2.00000
     33       7.4057      0.00000
     34       7.8004      0.00000
     35       7.8069      0.00000
     36       8.6882      0.00000
     37       8.6940      0.00000
     38       8.8829      0.00000
     39       9.1888      0.00000
     40       9.1959      0.00000
     41       9.3872      0.00000
     42       9.3938      0.00000
     43       9.3975      0.00000
     44       9.5456      0.00000
     45       9.5515      0.00000
     46       9.6872      0.00000
     47       9.9026      0.00000
     48       9.9081      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -5.1740      2.00000
      2      -4.8242      2.00000
      3      -4.8231      2.00000
      4      -3.8333      2.00000
      5      -3.8331      2.00000
      6      -2.8600      2.00000
      7      -2.8476      2.00000
      8      -2.8453      2.00000
      9      -1.0041      2.00000
     10      -1.0038      2.00000
     11      -0.9305      2.00000
     12       0.1963      2.00000
     13       0.1964      2.00000
     14       1.3974      2.00000
     15       1.4076      2.00000
     16       1.4263      2.00000
     17       1.8281      2.00000
     18       1.8282      2.00000
     19       2.1225      2.00000
     20       2.2682      2.00000
     21       2.2685      2.00000
     22       3.0761      2.00000
     23       3.0763      2.00000
     24       3.4247      2.00000
     25       3.5432      2.00000
     26       3.5437      2.00000
     27       3.7267      2.00000
     28       3.8399      2.00000
     29       3.8520      2.00000
     30       4.0916      2.00000
     31       4.0928      2.00000
     32       5.2736      2.00000
     33       7.4027      0.00000
     34       7.8014      0.00000
     35       7.8016      0.00000
     36       8.6899      0.00000
     37       8.6899      0.00000
     38       8.8807      0.00000
     39       9.1901      0.00000
     40       9.1902      0.00000
     41       9.3956      0.00000
     42       9.3958      0.00000
     43       9.3961      0.00000
     44       9.5495      0.00000
     45       9.5498      0.00000
     46       9.6853      0.00000
     47       9.9024      0.00000
     48       9.9094      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -5.1736      2.00000
      2      -4.8278      2.00000
      3      -4.8193      2.00000
      4      -3.8373      2.00000
      5      -3.8307      2.00000
      6      -2.8577      2.00000
      7      -2.8506      2.00000
      8      -2.8444      2.00000
      9      -1.0046      2.00000
     10      -0.9986      2.00000
     11      -0.9346      2.00000
     12       0.1966      2.00000
     13       0.2034      2.00000
     14       1.3986      2.00000
     15       1.4056      2.00000
     16       1.4241      2.00000
     17       1.8234      2.00000
     18       1.8278      2.00000
     19       2.1186      2.00000
     20       2.2659      2.00000
     21       2.2700      2.00000
     22       3.0755      2.00000
     23       3.0797      2.00000
     24       3.4258      2.00000
     25       3.5357      2.00000
     26       3.5444      2.00000
     27       3.7293      2.00000
     28       3.8402      2.00000
     29       3.8473      2.00000
     30       4.0898      2.00000
     31       4.1004      2.00000
     32       5.2785      2.00000
     33       7.4057      0.00000
     34       7.8004      0.00000
     35       7.8069      0.00000
     36       8.6882      0.00000
     37       8.6940      0.00000
     38       8.8829      0.00000
     39       9.1888      0.00000
     40       9.1959      0.00000
     41       9.3872      0.00000
     42       9.3938      0.00000
     43       9.3975      0.00000
     44       9.5456      0.00000
     45       9.5515      0.00000
     46       9.6872      0.00000
     47       9.9018      0.00000
     48       9.9081      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
 18.412  25.688   0.000   0.000   0.000   0.000   0.000   0.000
 25.688  35.844   0.000   0.000   0.000   0.000   0.001   0.001
  0.000   0.000   4.178   0.000   0.000   7.786   0.000   0.000
  0.000   0.000   0.000   4.178   0.000   0.000   7.786   0.000
  0.000   0.000   0.000   0.000   4.178   0.000   0.000   7.786
  0.000   0.000   7.786   0.000   0.000  14.519   0.000   0.000
  0.000   0.001   0.000   7.786   0.000   0.000  14.519   0.000
  0.000   0.001   0.000   0.000   7.786   0.000   0.000  14.519
 total augmentation occupancy for first ion, spin component:            1
  5.723  -2.169   0.001   0.020   0.020  -0.000  -0.007  -0.007
 -2.169   0.932  -0.000  -0.009  -0.009   0.000   0.003   0.003
  0.001  -0.000   2.987   0.022   0.022  -0.673  -0.007  -0.007
  0.020  -0.009   0.022   2.987   0.000  -0.007  -0.673  -0.000
  0.020  -0.009   0.022   0.000   2.987  -0.007  -0.000  -0.673
 -0.000   0.000  -0.673  -0.007  -0.007   0.160   0.002   0.002
 -0.007   0.003  -0.007  -0.673  -0.000   0.002   0.160   0.000
 -0.007   0.003  -0.007  -0.000  -0.673   0.002   0.000   0.160


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


    CHARGE:  cpu time      0.6376: real time      0.6396
    FORLOC:  cpu time      0.0073: real time      0.0073
    FORNL :  cpu time      3.7246: real time      3.7278
    STRESS:  cpu time     11.4949: real time     11.5064
    FORCOR:  cpu time      0.0281: real time      0.0281
    FORHAR:  cpu time      0.0047: real time      0.0048
    MIXING:  cpu time      0.0505: real time      0.0506
    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    26.91318    26.91318    26.91318
  Ewald    -609.50634  -609.49704  -609.50634     0.78588     0.78588     0.00318
  Hartree    39.94329    39.94477    39.94329     0.08749     0.08749    -0.00033
  E(xc)    -203.03110  -203.03120  -203.03110    -0.00703    -0.00703    -0.00005
  Local    -234.00456  -234.01500  -234.00456    -0.82473    -0.82472    -0.00182
  n-local   622.28950   622.29162   622.28950     0.16534     0.16533     0.00127
  augment   -93.01544   -93.01556   -93.01544    -0.00735    -0.00735    -0.00011
  Kinetic   454.51424   454.51390   454.51424    -0.10126    -0.10126     0.00015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.10277     4.10466     4.10277     0.09834     0.09834     0.00228
  in kB      20.52854    20.53803    20.52855     0.49207     0.49205     0.01142
  external pressure =       20.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      320.21
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.430000000  5.430000000    -0.092081031  0.092081031  0.092081031
     5.430000000  0.000000000  5.430000000     0.092081031 -0.092081031  0.092081031
     5.430000000  5.430000000  0.000000000     0.092081031  0.092081031 -0.092081031

  length of vectors
     7.679179644  7.679179644  7.679179644     0.159489025  0.159489025  0.159489025


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.489E+00 0.962E-02 0.489E+00   -.452E+00 -.814E-02 -.452E+00   -.175E+00 -.473E-02 -.175E+00   -.249E-03 -.329E-04 -.235E-03
   0.125E-01 -.100E+00 -.615E-01   -.322E-01 0.104E+00 0.613E-01   0.109E-01 0.923E-03 0.462E-02   -.394E-04 0.160E-03 0.854E-04
   -.162E+00 0.262E-03 -.162E+00   0.165E+00 0.450E-15 0.165E+00   0.566E-02 -.225E-03 0.564E-02   0.217E-03 0.463E-05 0.229E-03
   -.616E-01 0.100E+00 0.124E-01   0.613E-01 -.104E+00 -.322E-01   0.474E-02 -.102E-02 0.110E-01   0.599E-04 -.146E-03 -.281E-04
   -.615E-01 -.100E+00 0.125E-01   0.613E-01 0.104E+00 -.322E-01   0.462E-02 0.909E-03 0.109E-01   0.860E-04 0.161E-03 -.321E-04
   0.385E-01 -.498E-04 0.384E-01   -.427E-01 0.354E-14 -.427E-01   0.371E-02 0.238E-04 0.372E-02   -.924E-04 0.185E-04 -.870E-04
   0.124E-01 0.100E+00 -.616E-01   -.322E-01 -.104E+00 0.613E-01   0.110E-01 -.103E-02 0.474E-02   -.388E-04 -.143E-03 0.507E-04
   -.263E-01 0.106E-04 -.263E-01   0.301E-01 0.377E-14 0.301E-01   -.258E-02 -.248E-05 -.257E-02   0.682E-04 0.361E-05 0.511E-04
   -.234E+00 -.417E+00 -.234E+00   0.208E+00 0.357E+00 0.208E+00   0.866E-01 0.108E+00 0.866E-01   0.475E-04 0.177E-03 0.253E-04
   0.182E+00 -.184E-02 0.178E+00   -.148E+00 0.138E-02 -.146E+00   -.218E-01 0.706E-03 -.203E-01   -.155E-03 -.458E-05 -.171E-03
   -.233E+00 0.410E+00 -.233E+00   0.207E+00 -.351E+00 0.207E+00   0.841E-01 -.104E+00 0.842E-01   -.938E-06 -.160E-03 -.282E-04
   -.619E-01 0.373E-03 -.614E-01   0.547E-01 -.393E-03 0.541E-01   0.447E-02 0.999E-05 0.446E-02   0.116E-03 -.108E-05 0.140E-03
   0.178E+00 -.183E-02 0.182E+00   -.146E+00 0.138E-02 -.148E+00   -.203E-01 0.721E-03 -.218E-01   -.153E-03 -.342E-04 -.155E-03
   -.539E-02 -.562E-01 -.539E-02   0.577E-02 0.485E-01 0.577E-02   -.339E-03 0.484E-02 -.345E-03   -.558E-05 0.116E-03 0.783E-05
   -.614E-01 0.361E-03 -.619E-01   0.541E-01 -.393E-03 0.547E-01   0.447E-02 0.262E-04 0.447E-02   0.131E-03 -.707E-05 0.115E-03
   -.555E-02 0.562E-01 -.556E-02   0.596E-02 -.486E-01 0.596E-02   -.365E-03 -.481E-02 -.390E-03   0.128E-04 -.117E-03 0.460E-04
 -----------------------------------------------------------------------------------------------
   0.149E-04 -.248E-03 0.104E-04   -.410E-14 -.697E-14 -.281E-14   -.148E-04 0.251E-03 -.151E-04   0.334E-05 -.549E-05 0.143E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01000      0.00000      0.01000        -0.138693     -0.003287     -0.138682
      0.00000      2.71500      2.71500        -0.008820      0.005164      0.004562
      2.71500      0.00000      2.71500         0.009734      0.000042      0.009738
      2.71500      2.71500      5.43000         0.004533     -0.005212     -0.008829
      2.71500      2.71500      0.00000         0.004562      0.005165     -0.008817
      2.71500      5.43000      2.71500        -0.000644     -0.000007     -0.000644
      5.43000      2.71500      2.71500        -0.008835     -0.005210      0.004530
      5.43000      5.43000      5.43000         0.001342      0.000012      0.001337
      1.35750      1.35750      1.35750         0.060109      0.048524      0.060101
      1.35750      4.07250      4.07250         0.011828      0.000238      0.012112
      4.07250      1.35750      4.07250         0.057964     -0.045628      0.057958
      4.07250      4.07250      6.78750        -0.002638     -0.000011     -0.002653
      4.07250      4.07250      1.35750         0.012120      0.000234      0.011825
      4.07250      6.78750      4.07250         0.000036     -0.002696      0.000038
      6.78750      4.07250      4.07250        -0.002653     -0.000013     -0.002637
      6.78750      6.78750      6.78750         0.000053      0.002686      0.000060
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000002      0.000010


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -86.56474736 eV

  energy  without entropy=      -86.56474736  energy(sigma->0) =      -86.56474736
 


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


    POTLOK:  cpu time      1.1387: real time      1.1397


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


     LOOP+:  cpu time     50.0508: real time     50.1218
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   367792. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8025. kBytes
   fftplans                                :     185876. kBytes
   grid                                    :      67557. kBytes
   one-center                              :         49. kBytes
   wavefun                                 :      76285. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       57.354
                            User time (sec):       50.885
                          System time (sec):        6.469
                         Elapsed time (sec):       61.056
  
                   Maximum memory used (kb):     2007296.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2451246
                          Major page faults:         1104
                 Voluntary context switches:        13596
