 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  12:42:00
 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 = LOBSTER added feature small teaching
   ENCUT = 520
   EDIFF = 1E-6
   PREC = Accurate
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = -1
   NSW = 0
   IBRION = -1
   ISTART = 0
   ICHARG = 2
   LWAVE = .TRUE.
   LCHARG = .FALSE.
   LH5 = .FALSE.
   ISMEAR = 0
   SIGMA = .05
   ALGO = Normal
   NELM = 160
   LORBIT = 11
   ISPIN = 1
   NBANDS = 18

 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=    0.0005 (will be added to EATOM!!)
 
 
 POSCAR: Si2 bonding teaching
  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 2.35   2 2.35   2 2.35   2 2.35
   2  0.250  0.250  0.250-   1 2.35   1 2.35   1 2.35   1 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 :      40.0258

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049

  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: 3cubed SCF plus15zero-weight Gamma-X-L-G

Read explicit list of k-points.

 Found     42 k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.037037
  0.000000  0.000000  0.333333      0.037037
  0.000000  0.000000  0.666667      0.037037
  0.000000  0.333333  0.000000      0.037037
  0.000000  0.333333  0.333333      0.037037
  0.000000  0.333333  0.666667      0.037037
  0.000000  0.666667  0.000000      0.037037
  0.000000  0.666667  0.333333      0.037037
  0.000000  0.666667  0.666667      0.037037
  0.333333  0.000000  0.000000      0.037037
  0.333333  0.000000  0.333333      0.037037
  0.333333  0.000000  0.666667      0.037037
  0.333333  0.333333  0.000000      0.037037
  0.333333  0.333333  0.333333      0.037037
  0.333333  0.333333  0.666667      0.037037
  0.333333  0.666667  0.000000      0.037037
  0.333333  0.666667  0.333333      0.037037
  0.333333  0.666667  0.666667      0.037037
  0.666667  0.000000  0.000000      0.037037
  0.666667  0.000000  0.333333      0.037037
  0.666667  0.000000  0.666667      0.037037
  0.666667  0.333333  0.000000      0.037037
  0.666667  0.333333  0.333333      0.037037
  0.666667  0.333333  0.666667      0.037037
  0.666667  0.666667  0.000000      0.037037
  0.666667  0.666667  0.333333      0.037037
  0.666667  0.666667  0.666667      0.037037
  0.000000  0.000000  0.000000      0.000000
  0.125000  0.000000  0.125000      0.000000
  0.250000  0.000000  0.250000      0.000000
  0.375000  0.000000  0.375000      0.000000
  0.500000  0.000000  0.500000      0.000000
  0.500000  0.000000  0.500000      0.000000
  0.500000  0.125000  0.500000      0.000000
  0.500000  0.250000  0.500000      0.000000
  0.500000  0.375000  0.500000      0.000000
  0.500000  0.500000  0.500000      0.000000
  0.500000  0.500000  0.500000      0.000000
  0.375000  0.375000  0.375000      0.000000
  0.250000  0.250000  0.250000      0.000000
  0.125000  0.125000  0.125000      0.000000
  0.000000  0.000000  0.000000      0.000000

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.037037
  0.061387  0.061387 -0.061387      0.037037
  0.122775  0.122775 -0.122775      0.037037
  0.061387 -0.061387  0.061387      0.037037
  0.122775  0.000000  0.000000      0.037037
  0.184162  0.061387 -0.061387      0.037037
  0.122775 -0.122775  0.122775      0.037037
  0.184162 -0.061387  0.061387      0.037037
  0.245549  0.000000  0.000000      0.037037
 -0.061387  0.061387  0.061387      0.037037
  0.000000  0.122775  0.000000      0.037037
  0.061387  0.184162 -0.061387      0.037037
  0.000000  0.000000  0.122775      0.037037
  0.061387  0.061387  0.061387      0.037037
  0.122775  0.122775  0.000000      0.037037
  0.061387 -0.061387  0.184162      0.037037
  0.122775  0.000000  0.122775      0.037037
  0.184162  0.061387  0.061387      0.037037
 -0.122775  0.122775  0.122775      0.037037
 -0.061387  0.184162  0.061387      0.037037
  0.000000  0.245549  0.000000      0.037037
 -0.061387  0.061387  0.184162      0.037037
  0.000000  0.122775  0.122775      0.037037
  0.061387  0.184162  0.061387      0.037037
  0.000000  0.000000  0.245549      0.037037
  0.061387  0.061387  0.184162      0.037037
  0.122775  0.122775  0.122775      0.037037
  0.000000  0.000000  0.000000      0.000000
  0.000000  0.046041  0.000000      0.000000
  0.000000  0.092081  0.000000      0.000000
  0.000000  0.138122  0.000000      0.000000
  0.000000  0.184162  0.000000      0.000000
  0.000000  0.184162  0.000000      0.000000
  0.023020  0.161142  0.023020      0.000000
  0.046041  0.138122  0.046041      0.000000
  0.069061  0.115101  0.069061      0.000000
  0.092081  0.092081  0.092081      0.000000
  0.092081  0.092081  0.092081      0.000000
  0.069061  0.069061  0.069061      0.000000
  0.046041  0.046041  0.046041      0.000000
  0.023020  0.023020  0.023020      0.000000
  0.000000  0.000000  0.000000      0.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     42   k-points in BZ     NKDIM =     42   number of bands    NBANDS=     18
   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 =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22751
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.99, 12.99, 12.99 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.98, 25.98, 25.98 a.u.

 SYSTEM =  LOBSTER added feature small teaching    
 POSCAR =  Si2 bonding teaching                    

 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  =  520.0 eV  38.22 Ry    6.18 a.u.   7.14  7.14  7.14*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    160;   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   =     -1    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=  -0.337E-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 =  0.14E-07  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        =      T    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       =     11    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            14
 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  :      520.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 
 k-points in units of 2pi/SCALE and weight: 3cubed SCF plus15zero-weight Gamma-X-L-G
   0.00000000  0.00000000  0.00000000       0.037
   0.06138735  0.06138735 -0.06138735       0.037
   0.12277471  0.12277471 -0.12277471       0.037
   0.06138735 -0.06138735  0.06138735       0.037
   0.12277471 -0.00000000  0.00000000       0.037
   0.18416206  0.06138735 -0.06138735       0.037
   0.12277471 -0.12277471  0.12277471       0.037
   0.18416206 -0.06138735  0.06138735       0.037
   0.24554942 -0.00000000  0.00000000       0.037
  -0.06138735  0.06138735  0.06138735       0.037
  -0.00000000  0.12277471  0.00000000       0.037
   0.06138735  0.18416206 -0.06138735       0.037
  -0.00000000  0.00000000  0.12277471       0.037
   0.06138735  0.06138735  0.06138735       0.037
   0.12277471  0.12277471  0.00000000       0.037
   0.06138735 -0.06138735  0.18416206       0.037
   0.12277471  0.00000000  0.12277471       0.037
   0.18416206  0.06138735  0.06138735       0.037
  -0.12277471  0.12277471  0.12277471       0.037
  -0.06138735  0.18416206  0.06138735       0.037
  -0.00000000  0.24554942  0.00000000       0.037
  -0.06138735  0.06138735  0.18416206       0.037
  -0.00000000  0.12277471  0.12277471       0.037
   0.06138735  0.18416206  0.06138735       0.037
  -0.00000000  0.00000000  0.24554942       0.037
   0.06138735  0.06138735  0.18416206       0.037
   0.12277471  0.12277471  0.12277471       0.037
   0.00000000  0.00000000  0.00000000       0.000
   0.00000000  0.04604052  0.00000000       0.000
   0.00000000  0.09208103  0.00000000       0.000
  -0.00000000  0.13812155  0.00000000       0.000
   0.00000000  0.18416206  0.00000000       0.000
   0.00000000  0.18416206  0.00000000       0.000
   0.02302026  0.16114180  0.02302026       0.000
   0.04604052  0.13812155  0.04604052       0.000
   0.06906077  0.11510129  0.06906077       0.000
   0.09208103  0.09208103  0.09208103       0.000
   0.09208103  0.09208103  0.09208103       0.000
   0.06906077  0.06906077  0.06906077       0.000
   0.04604052  0.04604052  0.04604052       0.000
   0.02302026  0.02302026  0.02302026       0.000
   0.00000000  0.00000000  0.00000000       0.000
 
 k-points in reciprocal lattice and weights: 3cubed SCF plus15zero-weight Gamma-X-L-G
   0.00000000  0.00000000  0.00000000       0.037
   0.00000000  0.00000000  0.33333333       0.037
   0.00000000  0.00000000  0.66666667       0.037
   0.00000000  0.33333333  0.00000000       0.037
   0.00000000  0.33333333  0.33333333       0.037
   0.00000000  0.33333333  0.66666667       0.037
   0.00000000  0.66666667  0.00000000       0.037
   0.00000000  0.66666667  0.33333333       0.037
   0.00000000  0.66666667  0.66666667       0.037
   0.33333333  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.33333333       0.037
   0.33333333  0.00000000  0.66666667       0.037
   0.33333333  0.33333333  0.00000000       0.037
   0.33333333  0.33333333  0.33333333       0.037
   0.33333333  0.33333333  0.66666667       0.037
   0.33333333  0.66666667  0.00000000       0.037
   0.33333333  0.66666667  0.33333333       0.037
   0.33333333  0.66666667  0.66666667       0.037
   0.66666667  0.00000000  0.00000000       0.037
   0.66666667  0.00000000  0.33333333       0.037
   0.66666667  0.00000000  0.66666667       0.037
   0.66666667  0.33333333  0.00000000       0.037
   0.66666667  0.33333333  0.33333333       0.037
   0.66666667  0.33333333  0.66666667       0.037
   0.66666667  0.66666667  0.00000000       0.037
   0.66666667  0.66666667  0.33333333       0.037
   0.66666667  0.66666667  0.66666667       0.037
   0.00000000  0.00000000  0.00000000       0.000
   0.12500000  0.00000000  0.12500000       0.000
   0.25000000  0.00000000  0.25000000       0.000
   0.37500000  0.00000000  0.37500000       0.000
   0.50000000  0.00000000  0.50000000       0.000
   0.50000000  0.00000000  0.50000000       0.000
   0.50000000  0.12500000  0.50000000       0.000
   0.50000000  0.25000000  0.50000000       0.000
   0.50000000  0.37500000  0.50000000       0.000
   0.50000000  0.50000000  0.50000000       0.000
   0.50000000  0.50000000  0.50000000       0.000
   0.37500000  0.37500000  0.37500000       0.000
   0.25000000  0.25000000  0.25000000       0.000
   0.12500000  0.12500000  0.12500000       0.000
   0.00000000  0.00000000  0.00000000       0.000
 
 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
   1.35750000  1.35750000  1.35750000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1067
 k-point     2 :   0.0000 0.0000 0.3333  plane waves:    1089
 k-point     3 :   0.0000 0.0000 0.6667  plane waves:    1089
 k-point     4 :   0.0000 0.3333 0.0000  plane waves:    1089
 k-point     5 :   0.0000 0.3333 0.3333  plane waves:    1078
 k-point     6 :   0.0000 0.3333 0.6667  plane waves:    1073
 k-point     7 :   0.0000 0.6667 0.0000  plane waves:    1089
 k-point     8 :   0.0000 0.6667 0.3333  plane waves:    1073
 k-point     9 :   0.0000 0.6667 0.6667  plane waves:    1078
 k-point    10 :   0.3333 0.0000 0.0000  plane waves:    1089
 k-point    11 :   0.3333 0.0000 0.3333  plane waves:    1078
 k-point    12 :   0.3333 0.0000 0.6667  plane waves:    1073
 k-point    13 :   0.3333 0.3333 0.0000  plane waves:    1078
 k-point    14 :   0.3333 0.3333 0.3333  plane waves:    1089
 k-point    15 :   0.3333 0.3333 0.6667  plane waves:    1073
 k-point    16 :   0.3333 0.6667 0.0000  plane waves:    1073
 k-point    17 :   0.3333 0.6667 0.3333  plane waves:    1073
 k-point    18 :   0.3333 0.6667 0.6667  plane waves:    1073
 k-point    19 :   0.6667 0.0000 0.0000  plane waves:    1089
 k-point    20 :   0.6667 0.0000 0.3333  plane waves:    1073
 k-point    21 :   0.6667 0.0000 0.6667  plane waves:    1078
 k-point    22 :   0.6667 0.3333 0.0000  plane waves:    1073
 k-point    23 :   0.6667 0.3333 0.3333  plane waves:    1073
 k-point    24 :   0.6667 0.3333 0.6667  plane waves:    1073
 k-point    25 :   0.6667 0.6667 0.0000  plane waves:    1078
 k-point    26 :   0.6667 0.6667 0.3333  plane waves:    1073
 k-point    27 :   0.6667 0.6667 0.6667  plane waves:    1089
 k-point    28 :   0.0000 0.0000 0.0000  plane waves:    1067
 k-point    29 :   0.1250 0.0000 0.1250  plane waves:    1062
 k-point    30 :   0.2500 0.0000 0.2500  plane waves:    1062
 k-point    31 :   0.3750 0.0000 0.3750  plane waves:    1074
 k-point    32 :   0.5000 0.0000 0.5000  plane waves:    1090
 k-point    33 :   0.5000 0.0000 0.5000  plane waves:    1090
 k-point    34 :   0.5000 0.1250 0.5000  plane waves:    1080
 k-point    35 :   0.5000 0.2500 0.5000  plane waves:    1082
 k-point    36 :   0.5000 0.3750 0.5000  plane waves:    1086
 k-point    37 :   0.5000 0.5000 0.5000  plane waves:    1068
 k-point    38 :   0.5000 0.5000 0.5000  plane waves:    1068
 k-point    39 :   0.3750 0.3750 0.3750  plane waves:    1083
 k-point    40 :   0.2500 0.2500 0.2500  plane waves:    1077
 k-point    41 :   0.1250 0.1250 0.1250  plane waves:    1064
 k-point    42 :   0.0000 0.0000 0.0000  plane waves:    1067

 maximum and minimum number of plane-waves per node :      1090     1062

 maximum number of plane-waves:      1090
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


 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    65636. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       2964. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      13378. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 60   NGZ  = 60)
  gives a total of   3375 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         21769 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.518
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0034: real time      0.0034


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




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


    POTLOK:  cpu time      0.0410: real time      0.0411
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      1.1692: real time      1.1698
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2756: real time      1.2763

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.8040491E+01  (-0.3070447E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.00108242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60186727
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00275937
  eigenvalues    EBANDS =        21.52631141
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         8.04049107 eV

  energy without entropy =        8.04325044  energy(sigma->0) =        8.04187076


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




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


     EDDAV:  cpu time      1.1317: real time      1.1320
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1321: real time      1.1324

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.1793844E+02  (-0.1707785E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.00108242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60186727
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.58511190
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.89794907 eV

  energy without entropy =       -9.89794907  energy(sigma->0) =       -9.89794907


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




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


     EDDAV:  cpu time      1.0949: real time      1.0951
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0953: real time      1.0955

 eigenvalue-minimisations  :  1828
 total energy-change (2. order) :-0.5647546E+00  (-0.5617253E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.00108242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60186727
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.02035727
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.46270370 eV

  energy without entropy =      -10.46270370  energy(sigma->0) =      -10.46270370


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




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


     EDDAV:  cpu time      1.1042: real time      1.1044
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1046: real time      1.1049

 eigenvalue-minimisations  :  1924
 total energy-change (2. order) :-0.3102576E-02  (-0.3102075E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.00108242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60186727
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.01725469
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.46580628 eV

  energy without entropy =      -10.46580628  energy(sigma->0) =      -10.46580628


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




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


     EDDAV:  cpu time      1.0427: real time      1.0430
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0645: real time      0.0645
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      1.1132: real time      1.1134

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.2055029E-04  (-0.2055000E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4606531 magnetization 

 Broyden mixing:
  rms(total) = 0.51229E+00    rms(broyden)= 0.51229E+00
  rms(prec ) = 0.10629E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.00108242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60186727
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.01723414
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.46582683 eV

  energy without entropy =      -10.46582683  energy(sigma->0) =      -10.46582683


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




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


    POTLOK:  cpu time      0.0066: real time      0.0067
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      1.0117: real time      1.0118
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0567: real time      0.0567
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      1.1453: real time      1.1455

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1678079E+00  (-0.6789485E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4536825 magnetization 

 Broyden mixing:
  rms(total) = 0.31404E+00    rms(broyden)= 0.31404E+00
  rms(prec ) = 0.63333E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5716
  2.5716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -12.76075057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.33473751
  PAW double counting   =       384.44869284     -349.38416340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.79961459
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29801897 eV

  energy without entropy =      -10.29801897  energy(sigma->0) =      -10.29801897


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.9964: real time      0.9965
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0560: real time      0.0560
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      1.1282: real time      1.1284

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.7461291E-01  (-0.1413099E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4447577 magnetization 

 Broyden mixing:
  rms(total) = 0.20583E-01    rms(broyden)= 0.20583E-01
  rms(prec ) = 0.47600E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0777
  1.8380  2.3174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.71131949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87889452
  PAW double counting   =       890.26108676     -855.35678823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.52918435
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22340606 eV

  energy without entropy =      -10.22340606  energy(sigma->0) =      -10.22340606


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




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


    POTLOK:  cpu time      0.0057: real time      0.0057
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.9340: real time      0.9342
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0562: real time      0.0562
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      1.0658: real time      1.0660

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2665643E-02  (-0.7181761E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4453277 magnetization 

 Broyden mixing:
  rms(total) = 0.10527E-01    rms(broyden)= 0.10527E-01
  rms(prec ) = 0.18968E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8921
  1.0370  2.6076  2.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.64566995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87846777
  PAW double counting   =       897.97529553     -863.03963837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.42908379
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22607170 eV

  energy without entropy =      -10.22607170  energy(sigma->0) =      -10.22607170


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




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


    POTLOK:  cpu time      0.0059: real time      0.0060
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.9966: real time      0.9967
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0553: real time      0.0553
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      1.1278: real time      1.1279

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.4716114E-03  (-0.3621087E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4455402 magnetization 

 Broyden mixing:
  rms(total) = 0.67146E-02    rms(broyden)= 0.67146E-02
  rms(prec ) = 0.80730E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0932
  2.7775  2.3648  2.3648  0.8658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.70820654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86564474
  PAW double counting   =       913.78105536     -878.83936139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.47228893
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22654331 eV

  energy without entropy =      -10.22654331  energy(sigma->0) =      -10.22654331


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




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


    POTLOK:  cpu time      0.0058: real time      0.0058
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      1.0892: real time      1.0893
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0555: real time      0.0555
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      1.2200: real time      1.2202

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.2632816E-04  (-0.1443026E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4454629 magnetization 

 Broyden mixing:
  rms(total) = 0.11257E-02    rms(broyden)= 0.11257E-02
  rms(prec ) = 0.22654E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9154
  3.0050  2.4701  2.2259  0.9379  0.9379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.72346072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86474878
  PAW double counting   =       907.43505525     -872.49547026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48872980
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22656964 eV

  energy without entropy =      -10.22656964  energy(sigma->0) =      -10.22656964


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




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


    POTLOK:  cpu time      0.0057: real time      0.0058
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.9773: real time      0.9774
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0557: real time      0.0557
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      1.1089: real time      1.1091

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) :-0.7796066E-05  (-0.9590933E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4454966 magnetization 

 Broyden mixing:
  rms(total) = 0.56511E-03    rms(broyden)= 0.56511E-03
  rms(prec ) = 0.67938E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3089
  3.5038  3.5038  2.6841  2.2421  1.0330  0.8868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.72288917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86473101
  PAW double counting   =       906.11111043     -871.17029082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48689806
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22657744 eV

  energy without entropy =      -10.22657744  energy(sigma->0) =      -10.22657744


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




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


    POTLOK:  cpu time      0.0058: real time      0.0059
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      1.0145: real time      1.0146
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0844: real time      1.0846

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.9672729E-07  (-0.6970860E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4454966 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.72321697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86505136
  PAW double counting   =       905.53597220     -870.59513620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.48752973
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22657754 eV

  energy without entropy =      -10.22657754  energy(sigma->0) =      -10.22657754


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0720       2 -83.0720
 
 
 
 E-fermi :   6.2411     XC(G=0):  -9.3432     alpha+bet :-11.9845

 val. band max:        5.9383062454   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5147790447   @ k =   0.3750   0.0000   0.3750
 fundamental gap:      0.5764727993
 Fermi energy:         6.2410633025

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0426      2.00000
      2       5.9383      2.00000
      3       5.9383      2.00000
      4       5.9383      2.00000
      5       8.4590      0.00000
      6       8.4590      0.00000
      7       8.4590      0.00000
      8       9.3253      0.00000
      9      13.6034      0.00000
     10      13.6034      0.00000
     11      13.9017      0.00000
     12      17.1310      0.00000
     13      17.1310      0.00000
     14      17.1310      0.00000
     15      21.3604      0.00000
     16      29.0410      0.00000
     17      29.0410      0.00000
     18      29.0410      0.00000

 k-point     2 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6624      2.00000
      2       0.5870      2.00000
      3       4.9290      2.00000
      4       4.9290      2.00000
      5       7.6884      0.00000
      6       9.3993      0.00000
      7       9.3993      0.00000
      8      13.7926      0.00000
      9      13.8773      0.00000
     10      13.8773      0.00000
     11      15.0609      0.00000
     12      19.5652      0.00000
     13      20.5203      0.00000
     14      20.5203      0.00000
     15      22.7605      0.00000
     16      23.5618      0.00000
     17      23.5618      0.00000
     18      27.8600      0.00000

 k-point     3 :       0.0000    0.0000    0.6667
  band No.  band energies     occupation 
      1      -4.6624      2.00000
      2       0.5870      2.00000
      3       4.9290      2.00000
      4       4.9290      2.00000
      5       7.6884      0.00000
      6       9.3993      0.00000
      7       9.3993      0.00000
      8      13.7926      0.00000
      9      13.8773      0.00000
     10      13.8773      0.00000
     11      15.0609      0.00000
     12      19.5652      0.00000
     13      20.5203      0.00000
     14      20.5203      0.00000
     15      22.7605      0.00000
     16      23.5618      0.00000
     17      23.5618      0.00000
     18      27.8600      0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6624      2.00000
      2       0.5870      2.00000
      3       4.9290      2.00000
      4       4.9290      2.00000
      5       7.6884      0.00000
      6       9.3993      0.00000
      7       9.3993      0.00000
      8      13.7926      0.00000
      9      13.8773      0.00000
     10      13.8773      0.00000
     11      15.0609      0.00000
     12      19.5652      0.00000
     13      20.5203      0.00000
     14      20.5203      0.00000
     15      22.7605      0.00000
     16      23.5618      0.00000
     17      23.5618      0.00000
     18      27.8600      0.00000

 k-point     5 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1343      2.00000
      2       0.9246      2.00000
      3       3.5003      2.00000
      4       3.5003      2.00000
      5       6.6272      0.00000
      6       7.8850      0.00000
      7      13.1850      0.00000
      8      13.1850      0.00000
      9      15.7511      0.00000
     10      15.7953      0.00000
     11      19.0473      0.00000
     12      19.3878      0.00000
     13      19.3878      0.00000
     14      21.0454      0.00000
     15      22.0721      0.00000
     16      22.3218      0.00000
     17      22.3218      0.00000
     18      25.0540      0.00000

 k-point     6 :       0.0000    0.3333    0.6667
  band No.  band energies     occupation 
      1      -2.7686      2.00000
      2      -0.8415      2.00000
      3       1.4929      2.00000
      4       3.8089      2.00000
      5       7.4652      0.00000
      6      11.7171      0.00000
      7      12.3796      0.00000
      8      13.0055      0.00000
      9      13.3603      0.00000
     10      13.5624      0.00000
     11      20.2923      0.00000
     12      20.8571      0.00000
     13      21.6196      0.00000
     14      21.6786      0.00000
     15      22.5415      0.00000
     16      23.5085      0.00000
     17      24.3464      0.00000
     18      25.9181      0.00000

 k-point     7 :       0.0000    0.6667    0.0000
  band No.  band energies     occupation 
      1      -4.6624      2.00000
      2       0.5870      2.00000
      3       4.9290      2.00000
      4       4.9290      2.00000
      5       7.6884      0.00000
      6       9.3993      0.00000
      7       9.3993      0.00000
      8      13.7926      0.00000
      9      13.8773      0.00000
     10      13.8773      0.00000
     11      15.0609      0.00000
     12      19.5652      0.00000
     13      20.5203      0.00000
     14      20.5203      0.00000
     15      22.7605      0.00000
     16      23.5618      0.00000
     17      23.5618      0.00000
     18      27.8600      0.00000

 k-point     8 :       0.0000    0.6667    0.3333
  band No.  band energies     occupation 
      1      -2.7686      2.00000
      2      -0.8415      2.00000
      3       1.4929      2.00000
      4       3.8089      2.00000
      5       7.4652      0.00000
      6      11.7171      0.00000
      7      12.3796      0.00000
      8      13.0055      0.00000
      9      13.3603      0.00000
     10      13.5624      0.00000
     11      20.2923      0.00000
     12      20.8571      0.00000
     13      21.6196      0.00000
     14      21.6786      0.00000
     15      22.5415      0.00000
     16      23.5085      0.00000
     17      24.3464      0.00000
     18      25.9181      0.00000

 k-point     9 :       0.0000    0.6667    0.6667
  band No.  band energies     occupation 
      1      -4.1343      2.00000
      2       0.9246      2.00000
      3       3.5003      2.00000
      4       3.5003      2.00000
      5       6.6272      0.00000
      6       7.8850      0.00000
      7      13.1850      0.00000
      8      13.1850      0.00000
      9      15.7511      0.00000
     10      15.7953      0.00000
     11      19.0473      0.00000
     12      19.3878      0.00000
     13      19.3878      0.00000
     14      21.0454      0.00000
     15      22.0721      0.00000
     16      22.3218      0.00000
     17      22.3218      0.00000
     18      25.0540      0.00000

 k-point    10 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6624      2.00000
      2       0.5870      2.00000
      3       4.9290      2.00000
      4       4.9290      2.00000
      5       7.6884      0.00000
      6       9.3993      0.00000
      7       9.3993      0.00000
      8      13.7926      0.00000
      9      13.8773      0.00000
     10      13.8773      0.00000
     11      15.0609      0.00000
     12      19.5652      0.00000
     13      20.5203      0.00000
     14      20.5203      0.00000
     15      22.7605      0.00000
     16      23.5618      0.00000
     17      23.5618      0.00000
     18      27.8600      0.00000

 k-point    11 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1343      2.00000
      2       0.9246      2.00000
      3       3.5003      2.00000
      4       3.5003      2.00000
      5       6.6272      0.00000
      6       7.8850      0.00000
      7      13.1850      0.00000
      8      13.1850      0.00000
      9      15.7511      0.00000
     10      15.7953      0.00000
     11      19.0473      0.00000
     12      19.3878      0.00000
     13      19.3878      0.00000
     14      21.0454      0.00000
     15      22.0721      0.00000
     16      22.3218      0.00000
     17      22.3218      0.00000
     18      25.0540      0.00000

 k-point    12 :       0.3333    0.0000    0.6667
  band No.  band energies     occupation 
      1      -2.7686      2.00000
      2      -0.8415      2.00000
      3       1.4929      2.00000
      4       3.8089      2.00000
      5       7.4652      0.00000
      6      11.7171      0.00000
      7      12.3796      0.00000
      8      13.0055      0.00000
      9      13.3603      0.00000
     10      13.5624      0.00000
     11      20.2923      0.00000
     12      20.8571      0.00000
     13      21.6196      0.00000
     14      21.6786      0.00000
     15      22.5415      0.00000
     16      23.5085      0.00000
     17      24.3464      0.00000
     18      25.9181      0.00000

 k-point    13 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1343      2.00000
      2       0.9246      2.00000
      3       3.5003      2.00000
      4       3.5003      2.00000
      5       6.6272      0.00000
      6       7.8850      0.00000
      7      13.1850      0.00000
      8      13.1850      0.00000
      9      15.7511      0.00000
     10      15.7953      0.00000
     11      19.0473      0.00000
     12      19.3878      0.00000
     13      19.3878      0.00000
     14      21.0454      0.00000
     15      22.0721      0.00000
     16      22.3218      0.00000
     17      22.3218      0.00000
     18      25.0540      0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6624      2.00000
      2       0.5870      2.00000
      3       4.9290      2.00000
      4       4.9290      2.00000
      5       7.6884      0.00000
      6       9.3993      0.00000
      7       9.3993      0.00000
      8      13.7926      0.00000
      9      13.8773      0.00000
     10      13.8773      0.00000
     11      15.0609      0.00000
     12      19.5652      0.00000
     13      20.5203      0.00000
     14      20.5203      0.00000
     15      22.7605      0.00000
     16      23.5618      0.00000
     17      23.5618      0.00000
     18      27.8600      0.00000

 k-point    15 :       0.3333    0.3333    0.6667
  band No.  band energies     occupation 
      1      -2.7686      2.00000
      2      -0.8415      2.00000
      3       1.4929      2.00000
      4       3.8089      2.00000
      5       7.4652      0.00000
      6      11.7171      0.00000
      7      12.3796      0.00000
      8      13.0055      0.00000
      9      13.3603      0.00000
     10      13.5624      0.00000
     11      20.2923      0.00000
     12      20.8571      0.00000
     13      21.6196      0.00000
     14      21.6786      0.00000
     15      22.5415      0.00000
     16      23.5085      0.00000
     17      24.3464      0.00000
     18      25.9181      0.00000

 k-point    16 :       0.3333    0.6667    0.0000
  band No.  band energies     occupation 
      1      -2.7686      2.00000
      2      -0.8415      2.00000
      3       1.4929      2.00000
      4       3.8089      2.00000
      5       7.4652      0.00000
      6      11.7171      0.00000
      7      12.3796      0.00000
      8      13.0055      0.00000
      9      13.3603      0.00000
     10      13.5624      0.00000
     11      20.2923      0.00000
     12      20.8572      0.00000
     13      21.6196      0.00000
     14      21.6786      0.00000
     15      22.5415      0.00000
     16      23.5085      0.00000
     17      24.3464      0.00000
     18      25.9181      0.00000

 k-point    17 :       0.3333    0.6667    0.3333
  band No.  band energies     occupation 
      1      -2.7686      2.00000
      2      -0.8415      2.00000
      3       1.4929      2.00000
      4       3.8089      2.00000
      5       7.4652      0.00000
      6      11.7171      0.00000
      7      12.3796      0.00000
      8      13.0055      0.00000
      9      13.3603      0.00000
     10      13.5624      0.00000
     11      20.2923      0.00000
     12      20.8572      0.00000
     13      21.6196      0.00000
     14      21.6786      0.00000
     15      22.5415      0.00000
     16      23.5085      0.00000
     17      24.3464      0.00000
     18      25.9181      0.00000

 k-point    18 :       0.3333    0.6667    0.6667
  band No.  band energies     occupation 
      1      -2.7686      2.00000
      2      -0.8415      2.00000
      3       1.4929      2.00000
      4       3.8089      2.00000
      5       7.4652      0.00000
      6      11.7171      0.00000
      7      12.3796      0.00000
      8      13.0055      0.00000
      9      13.3603      0.00000
     10      13.5624      0.00000
     11      20.2923      0.00000
     12      20.8572      0.00000
     13      21.6196      0.00000
     14      21.6786      0.00000
     15      22.5415      0.00000
     16      23.5085      0.00000
     17      24.3464      0.00000
     18      25.9181      0.00000

 k-point    19 :       0.6667    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6624      2.00000
      2       0.5870      2.00000
      3       4.9290      2.00000
      4       4.9290      2.00000
      5       7.6884      0.00000
      6       9.3993      0.00000
      7       9.3993      0.00000
      8      13.7926      0.00000
      9      13.8773      0.00000
     10      13.8773      0.00000
     11      15.0609      0.00000
     12      19.5652      0.00000
     13      20.5203      0.00000
     14      20.5203      0.00000
     15      22.7605      0.00000
     16      23.5618      0.00000
     17      23.5618      0.00000
     18      27.8600      0.00000

 k-point    20 :       0.6667    0.0000    0.3333
  band No.  band energies     occupation 
      1      -2.7686      2.00000
      2      -0.8415      2.00000
      3       1.4929      2.00000
      4       3.8089      2.00000
      5       7.4652      0.00000
      6      11.7171      0.00000
      7      12.3796      0.00000
      8      13.0055      0.00000
      9      13.3603      0.00000
     10      13.5624      0.00000
     11      20.2923      0.00000
     12      20.8571      0.00000
     13      21.6196      0.00000
     14      21.6786      0.00000
     15      22.5415      0.00000
     16      23.5085      0.00000
     17      24.3464      0.00000
     18      25.9181      0.00000

 k-point    21 :       0.6667    0.0000    0.6667
  band No.  band energies     occupation 
      1      -4.1343      2.00000
      2       0.9246      2.00000
      3       3.5003      2.00000
      4       3.5003      2.00000
      5       6.6272      0.00000
      6       7.8850      0.00000
      7      13.1850      0.00000
      8      13.1850      0.00000
      9      15.7511      0.00000
     10      15.7953      0.00000
     11      19.0473      0.00000
     12      19.3878      0.00000
     13      19.3878      0.00000
     14      21.0454      0.00000
     15      22.0721      0.00000
     16      22.3218      0.00000
     17      22.3218      0.00000
     18      25.0540      0.00000

 k-point    22 :       0.6667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7686      2.00000
      2      -0.8415      2.00000
      3       1.4929      2.00000
      4       3.8089      2.00000
      5       7.4652      0.00000
      6      11.7171      0.00000
      7      12.3796      0.00000
      8      13.0055      0.00000
      9      13.3603      0.00000
     10      13.5624      0.00000
     11      20.2923      0.00000
     12      20.8572      0.00000
     13      21.6196      0.00000
     14      21.6786      0.00000
     15      22.5415      0.00000
     16      23.5085      0.00000
     17      24.3464      0.00000
     18      25.9181      0.00000

 k-point    23 :       0.6667    0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.7686      2.00000
      2      -0.8415      2.00000
      3       1.4929      2.00000
      4       3.8089      2.00000
      5       7.4652      0.00000
      6      11.7171      0.00000
      7      12.3796      0.00000
      8      13.0055      0.00000
      9      13.3603      0.00000
     10      13.5624      0.00000
     11      20.2923      0.00000
     12      20.8572      0.00000
     13      21.6196      0.00000
     14      21.6786      0.00000
     15      22.5415      0.00000
     16      23.5085      0.00000
     17      24.3464      0.00000
     18      25.9181      0.00000

 k-point    24 :       0.6667    0.3333    0.6667
  band No.  band energies     occupation 
      1      -2.7686      2.00000
      2      -0.8415      2.00000
      3       1.4929      2.00000
      4       3.8089      2.00000
      5       7.4652      0.00000
      6      11.7171      0.00000
      7      12.3796      0.00000
      8      13.0055      0.00000
      9      13.3603      0.00000
     10      13.5624      0.00000
     11      20.2923      0.00000
     12      20.8572      0.00000
     13      21.6196      0.00000
     14      21.6786      0.00000
     15      22.5415      0.00000
     16      23.5085      0.00000
     17      24.3464      0.00000
     18      25.9181      0.00000

 k-point    25 :       0.6667    0.6667    0.0000
  band No.  band energies     occupation 
      1      -4.1343      2.00000
      2       0.9246      2.00000
      3       3.5003      2.00000
      4       3.5003      2.00000
      5       6.6272      0.00000
      6       7.8850      0.00000
      7      13.1850      0.00000
      8      13.1850      0.00000
      9      15.7511      0.00000
     10      15.7953      0.00000
     11      19.0473      0.00000
     12      19.3878      0.00000
     13      19.3878      0.00000
     14      21.0454      0.00000
     15      22.0721      0.00000
     16      22.3218      0.00000
     17      22.3218      0.00000
     18      25.0540      0.00000

 k-point    26 :       0.6667    0.6667    0.3333
  band No.  band energies     occupation 
      1      -2.7686      2.00000
      2      -0.8415      2.00000
      3       1.4929      2.00000
      4       3.8089      2.00000
      5       7.4652      0.00000
      6      11.7171      0.00000
      7      12.3796      0.00000
      8      13.0055      0.00000
      9      13.3603      0.00000
     10      13.5624      0.00000
     11      20.2923      0.00000
     12      20.8571      0.00000
     13      21.6196      0.00000
     14      21.6786      0.00000
     15      22.5415      0.00000
     16      23.5085      0.00000
     17      24.3464      0.00000
     18      25.9181      0.00000

 k-point    27 :       0.6667    0.6667    0.6667
  band No.  band energies     occupation 
      1      -4.6624      2.00000
      2       0.5870      2.00000
      3       4.9290      2.00000
      4       4.9290      2.00000
      5       7.6884      0.00000
      6       9.3993      0.00000
      7       9.3993      0.00000
      8      13.7926      0.00000
      9      13.8773      0.00000
     10      13.8773      0.00000
     11      15.0609      0.00000
     12      19.5652      0.00000
     13      20.5203      0.00000
     14      20.5203      0.00000
     15      22.7605      0.00000
     16      23.5618      0.00000
     17      23.5618      0.00000
     18      27.8600      0.00000

 k-point    28 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0426      2.00000
      2       5.9383      2.00000
      3       5.9383      2.00000
      4       5.9383      2.00000
      5       8.4590      0.00000
      6       8.4590      0.00000
      7       8.4590      0.00000
      8       9.3253      0.00000
      9      13.6034      0.00000
     10      13.6034      0.00000
     11      13.9017      0.00000
     12      17.1310      0.00000
     13      17.1310      0.00000
     14      17.1310      0.00000
     15      21.3604      0.00000
     16      29.0410      0.00000
     17      29.0410      0.00000
     18      29.0411      0.00000

 k-point    29 :       0.1250    0.0000    0.1250
  band No.  band energies     occupation 
      1      -5.7691      2.00000
      2       4.6069      2.00000
      3       5.1200      2.00000
      4       5.1200      2.00000
      5       7.9105      0.00000
      6       9.6121      0.00000
      7       9.6121      0.00000
      8      10.3430      0.00000
      9      12.3989      0.00000
     10      13.9063      0.00000
     11      14.9867      0.00000
     12      17.6038      0.00000
     13      17.6038      0.00000
     14      18.1140      0.00000
     15      23.1623      0.00000
     16      26.5409      0.00000
     17      26.5409      0.00000
     18      27.7279      0.00000

 k-point    30 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -4.9584      2.00000
      2       2.4217      2.00000
      3       4.0301      2.00000
      4       4.0301      2.00000
      5       7.0308      0.00000
      6       9.0282      0.00000
      7      11.6747      0.00000
      8      11.6747      0.00000
      9      14.0081      0.00000
     10      14.8133      0.00000
     11      17.3811      0.00000
     12      18.8981      0.00000
     13      18.8981      0.00000
     14      19.6460      0.00000
     15      23.3447      0.00000
     16      23.3447      0.00000
     17      24.2356      0.00000
     18      26.3110      0.00000

 k-point    31 :       0.3750    0.0000    0.3750
  band No.  band energies     occupation 
      1      -3.6429      2.00000
      2       0.1885      2.00000
      3       3.3108      2.00000
      4       3.3108      2.00000
      5       6.5148      0.00000
      6       7.4335      0.00000
      7      13.9631      0.00000
      8      13.9631      0.00000
      9      16.3189      0.00000
     10      16.6796      0.00000
     11      18.9333      0.00000
     12      18.9333      0.00000
     13      19.6181      0.00000
     14      21.0687      0.00000
     15      21.8941      0.00000
     16      22.7410      0.00000
     17      22.7410      0.00000
     18      24.7677      0.00000

 k-point    32 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.8886      2.00000
      2      -1.8886      2.00000
      3       3.0643      2.00000
      4       3.0643      2.00000
      5       6.6067      0.00000
      6       6.6067      0.00000
      7      16.0374      0.00000
      8      16.0374      0.00000
      9      16.8977      0.00000
     10      16.8977      0.00000
     11      18.4118      0.00000
     12      18.4118      0.00000
     13      19.0161      0.00000
     14      19.0161      0.00000
     15      24.7983      0.00000
     16      24.7983      0.00000
     17      25.6540      0.00000
     18      25.6546      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.8886      2.00000
      2      -1.8886      2.00000
      3       3.0643      2.00000
      4       3.0643      2.00000
      5       6.6067      0.00000
      6       6.6067      0.00000
      7      16.0374      0.00000
      8      16.0374      0.00000
      9      16.8977      0.00000
     10      16.8977      0.00000
     11      18.4118      0.00000
     12      18.4118      0.00000
     13      19.0161      0.00000
     14      19.0161      0.00000
     15      24.7983      0.00000
     16      24.7983      0.00000
     17      25.6539      0.00000
     18      25.6540      0.00000

 k-point    34 :       0.5000    0.1250    0.5000
  band No.  band energies     occupation 
      1      -2.7430      2.00000
      2      -0.8991      2.00000
      3       2.4752      2.00000
      4       3.2346      2.00000
      5       6.7922      0.00000
      6       7.8691      0.00000
      7      14.1767      0.00000
      8      14.2821      0.00000
      9      16.6944      0.00000
     10      16.7173      0.00000
     11      18.2127      0.00000
     12      18.8348      0.00000
     13      20.8424      0.00000
     14      20.9052      0.00000
     15      21.8547      0.00000
     16      24.5961      0.00000
     17      24.7458      0.00000
     18      25.3480      0.00000

 k-point    35 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3172      2.00000
      2      -0.4558      2.00000
      3       2.3791      2.00000
      4       3.7149      2.00000
      5       7.4184      0.00000
      6      10.3562      0.00000
      7      11.6708      0.00000
      8      11.8200      0.00000
      9      16.1396      0.00000
     10      16.4422      0.00000
     11      18.0634      0.00000
     12      18.6408      0.00000
     13      18.9683      0.00000
     14      22.7847      0.00000
     15      23.6303      0.00000
     16      24.5655      0.00000
     17      25.2676      0.00000
     18      25.5297      0.00000

 k-point    36 :       0.5000    0.3750    0.5000
  band No.  band energies     occupation 
      1      -3.6167      2.00000
      2      -0.8303      2.00000
      3       3.6436      2.00000
      4       4.3627      2.00000
      5       8.1053      0.00000
      6       9.4235      0.00000
      7       9.9931      0.00000
      8      13.2819      0.00000
      9      14.9079      0.00000
     10      16.3845      0.00000
     11      17.4721      0.00000
     12      17.5578      0.00000
     13      18.4743      0.00000
     14      20.9867      0.00000
     15      24.2609      0.00000
     16      25.5536      0.00000
     17      26.2432      0.00000
     18      27.0096      0.00000

 k-point    37 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7029      2.00000
      2      -1.0544      2.00000
      3       4.7305      2.00000
      4       4.7305      2.00000
      5       7.4643      0.00000
      6       9.2271      0.00000
      7       9.2271      0.00000
      8      13.6383      0.00000
      9      16.4502      0.00000
     10      16.4502      0.00000
     11      17.2476      0.00000
     12      17.2476      0.00000
     13      17.3167      0.00000
     14      18.9711      0.00000
     15      25.3434      0.00000
     16      25.8938      0.00000
     17      27.5616      0.00000
     18      27.6309      0.00000

 k-point    38 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7029      2.00000
      2      -1.0544      2.00000
      3       4.7305      2.00000
      4       4.7305      2.00000
      5       7.4643      0.00000
      6       9.2271      0.00000
      7       9.2271      0.00000
      8      13.6383      0.00000
      9      16.4502      0.00000
     10      16.4502      0.00000
     11      17.2476      0.00000
     12      17.2476      0.00000
     13      17.3167      0.00000
     14      18.9711      0.00000
     15      25.3434      0.00000
     16      25.8938      0.00000
     17      27.5608      0.00000
     18      27.5649      0.00000

 k-point    39 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.3445      2.00000
      2      -0.0276      2.00000
      3       4.8425      2.00000
      4       4.8425      2.00000
      5       7.5915      0.00000
      6       9.3411      0.00000
      7       9.3411      0.00000
      8      13.7970      0.00000
      9      14.4774      0.00000
     10      14.4774      0.00000
     11      15.6403      0.00000
     12      19.6657      0.00000
     13      19.6657      0.00000
     14      20.0529      0.00000
     15      22.6011      0.00000
     16      24.4389      0.00000
     17      24.4389      0.00000
     18      28.9370      0.00000

 k-point    40 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.2411      2.00000
      2       1.9975      2.00000
      3       5.1706      2.00000
      4       5.1706      2.00000
      5       7.9521      0.00000
      6       9.4041      0.00000
      7       9.4041      0.00000
      8      12.8683      0.00000
      9      13.0807      0.00000
     10      13.0807      0.00000
     11      14.9113      0.00000
     12      17.7738      0.00000
     13      20.5352      0.00000
     14      20.5352      0.00000
     15      23.7688      0.00000
     16      23.7688      0.00000
     17      23.9459      0.00000
     18      26.0233      0.00000

 k-point    41 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.8381      2.00000
      2       4.3318      2.00000
      3       5.6450      2.00000
      4       5.6450      2.00000
      5       8.4174      0.00000
      6       8.8877      0.00000
      7       8.8877      0.00000
      8      10.6628      0.00000
      9      13.1197      0.00000
     10      13.1197      0.00000
     11      14.6846      0.00000
     12      16.5852      0.00000
     13      18.2984      0.00000
     14      18.2984      0.00000
     15      22.5823      0.00000
     16      27.0027      0.00000
     17      27.0027      0.00000
     18      27.3466      0.00000

 k-point    42 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0426      2.00000
      2       5.9383      2.00000
      3       5.9383      2.00000
      4       5.9383      2.00000
      5       8.4590      0.00000
      6       8.4590      0.00000
      7       8.4590      0.00000
      8       9.3253      0.00000
      9      13.6034      0.00000
     10      13.6034      0.00000
     11      13.9017      0.00000
     12      17.1310      0.00000
     13      17.1310      0.00000
     14      17.1310      0.00000
     15      21.3604      0.00000
     16      29.0410      0.00000
     17      29.0410      0.00000
     18      29.0410      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
 18.398  25.668  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 25.668  35.816  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.177  -0.000   0.000   7.784  -0.000   0.000
 -0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.784  -0.000
  0.000   0.000   0.000  -0.000   4.177   0.000  -0.000   7.784
 -0.000  -0.000   7.784  -0.000   0.000  14.516  -0.000   0.000
 -0.000  -0.000  -0.000   7.784  -0.000  -0.000  14.516  -0.000
  0.000   0.000   0.000  -0.000   7.784   0.000  -0.000  14.516
 total augmentation occupancy for first ion, spin component:            1
  5.827  -2.221  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -2.221   0.916   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   3.065   0.000   0.000  -0.684  -0.000  -0.000
 -0.000   0.000   0.000   3.065   0.000  -0.000  -0.684  -0.000
  0.000  -0.000   0.000   0.000   3.065  -0.000  -0.000  -0.684
  0.000  -0.000  -0.684  -0.000  -0.000   0.163   0.000   0.000
  0.000  -0.000  -0.000  -0.684  -0.000   0.000   0.163   0.000
 -0.000   0.000  -0.000  -0.000  -0.684   0.000   0.000   0.163


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.987   0.000   1.705
    2        0.718   0.987   0.000   1.705
--------------------------------------------------
tot          1.436   1.973   0.000   3.409
 
    CHARGE:  cpu time      0.0634: real time      0.0634
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.2306: real time      0.2306
    STRESS:  cpu time      0.5373: real time      0.5374
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0056: real time      0.0056
    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     3.36415     3.36415     3.36415
  Ewald     -76.18788   -76.18788   -76.18788    -0.00000     0.00000    -0.00000
  Hartree     5.24129     5.24129     5.24129    -0.00000     0.00000     0.00000
  E(xc)     -25.50413   -25.50413   -25.50413     0.00000     0.00000     0.00000
  Local     -29.66387   -29.66387   -29.66387     0.00001     0.00000     0.00000
  n-local    77.10210    77.10210    77.10210    -0.00000    -0.00000     0.00000
  augment   -11.31466   -11.31466   -11.31466    -0.00000    -0.00000    -0.00000
  Kinetic    57.95929    57.95929    57.95929     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.99630     0.99630     0.99630     0.00001    -0.00000    -0.00000
  in kB      39.88065    39.88064    39.88064     0.00025    -0.00008    -0.00010
  external pressure =       39.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.517E-06 -.920E-05 -.308E-04   0.714E-15 -.140E-14 -.162E-14   0.701E-06 0.640E-05 0.185E-04   -.162E-06 0.235E-05 0.109E-04
   -.678E-05 -.165E-04 -.130E-04   -.479E-15 0.122E-14 0.902E-15   0.401E-05 0.101E-04 0.925E-05   0.247E-05 0.557E-05 0.301E-05
 -----------------------------------------------------------------------------------------------
   -.730E-05 -.257E-04 -.438E-04   0.235E-15 -.185E-15 -.715E-15   0.471E-05 0.165E-04 0.278E-04   0.231E-05 0.792E-05 0.139E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.000000
      1.35750      1.35750      1.35750        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22657754 eV

  energy  without entropy=      -10.22657754  energy(sigma->0) =      -10.22657754
 


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


    POTLOK:  cpu time      0.0707: real time      0.0707


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


 writing wavefunctions
     LOOP+:  cpu time     14.6110: real time     14.6174
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.987   0.000   1.705
    2        0.718   0.987   0.000   1.705
--------------------------------------------------
tot          1.436   1.973   0.000   3.409
 

 total amount of memory used by VASP MPI-rank0    65636. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       2964. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      13378. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       15.927
                            User time (sec):       14.917
                          System time (sec):        1.010
                         Elapsed time (sec):       16.021
  
                   Maximum memory used (kb):     1524668.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       317513
                          Major page faults:            0
                 Voluntary context switches:         2050
