 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.28  13:25:52
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
   ENCUT = 400.000000
   SIGMA = 0.050000
   EDIFF = 1.00e-06
   GGA = PE
   PREC = Accurate
   IBRION = -1
   ISMEAR = 0
   ISYM = 0
   NBANDS = 16
   NELM = 100
   NSW = 0
   LCHARG = .FALSE.
   LWAVE = .FALSE.
   LREAL = .FALSE.

 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=    0.0012 (will be added to EATOM!!)
 
 
 POSCAR: Si
  positions in cartesian coordinates
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.31   2 2.31   2 2.39   2 2.39
   2  0.238  0.262  0.262-   1 2.31   1 2.31   1 2.39   1 2.39
 

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
     0.238029466  0.261970534  0.261970534

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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)
    -0.061387354  0.061387354  0.061387354     0.333333333 -0.000000000 -0.000000000
     0.061387354 -0.061387354  0.061387354    -0.000000000  0.333333333  0.000000000
     0.061387354  0.061387354 -0.061387354     0.000000000  0.000000000  0.333333333

  Length of vectors
     0.106326016  0.106326016  0.106326016

  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
 -0.061387  0.061387  0.061387      2.000000
  0.061387 -0.061387  0.061387      2.000000
  0.061387  0.061387 -0.061387      2.000000
  0.061387  0.061387  0.061387      2.000000
  0.000000  0.000000  0.122775      2.000000
  0.122775  0.000000  0.000000      2.000000
  0.000000  0.122775  0.000000      2.000000
  0.122775 -0.122775  0.000000      2.000000
  0.000000  0.122775 -0.122775      2.000000
 -0.122775  0.000000  0.122775      2.000000
 -0.061387 -0.061387  0.184162      2.000000
  0.061387 -0.184162  0.061387      2.000000
 -0.184162  0.061387  0.061387      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18535
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.12, 12.12, 12.12 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.25, 24.25, 24.25 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Si                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   6.26  6.26  6.26*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    100;   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=  -0.337E-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 =  0.16E-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        =      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           12
 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  :      400.00
  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: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.037
  -0.06138735  0.06138735  0.06138735       0.074
   0.06138735 -0.06138735  0.06138735       0.074
   0.06138735  0.06138735 -0.06138735       0.074
   0.06138735  0.06138735  0.06138735       0.074
   0.00000000  0.00000000  0.12277471       0.074
   0.12277471  0.00000000  0.00000000       0.074
   0.00000000  0.12277471  0.00000000       0.074
   0.12277471 -0.12277471  0.00000000       0.074
   0.00000000  0.12277471 -0.12277471       0.074
  -0.12277471  0.00000000  0.12277471       0.074
  -0.06138735 -0.06138735  0.18416206       0.074
   0.06138735 -0.18416206  0.06138735       0.074
  -0.18416206  0.06138735  0.06138735       0.074
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   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  0.00000000  0.00000000
   0.23802947  0.26197053  0.26197053
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42250000  1.35750000  1.35750000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:     725
 k-point     2 :   0.3333 0.0000 0.0000  plane waves:     745
 k-point     3 :   0.0000 0.3333 0.0000  plane waves:     745
 k-point     4 :   0.0000 0.0000 0.3333  plane waves:     745
 k-point     5 :   0.3333 0.3333 0.3333  plane waves:     745
 k-point     6 :   0.3333 0.3333 0.0000  plane waves:     717
 k-point     7 :   0.0000 0.3333 0.3333  plane waves:     717
 k-point     8 :   0.3333 0.0000 0.3333  plane waves:     717
 k-point     9 :  -0.3333 0.3333 0.0000  plane waves:     718
 k-point    10 :   0.0000-0.3333 0.3333  plane waves:     718
 k-point    11 :   0.3333 0.0000-0.3333  plane waves:     718
 k-point    12 :   0.3333 0.3333-0.3333  plane waves:     718
 k-point    13 :  -0.3333 0.3333-0.3333  plane waves:     718
 k-point    14 :   0.3333-0.3333-0.3333  plane waves:     718

 maximum and minimum number of plane-waves per node :       745      717

 maximum number of plane-waves:       745
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    36043. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        694. kBytes
   fftplans                                :       1611. kBytes
   grid                                    :       3048. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        684. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

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


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


 Maximum index for augmentation-charges         4527 (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      0.0009: real time      0.0009


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




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


    POTLOK:  cpu time      0.0303: real time      0.0304
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      0.1916: real time      0.1917
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2249: real time      0.2250

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.4886688E+01  (-0.2564384E+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  =      -228.51267590
  -Hartree energ DENC   =       -11.01086011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60135579
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00001577
  eigenvalues    EBANDS =        18.32939267
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.88668847 eV

  energy without entropy =        4.88670424  energy(sigma->0) =        4.88669636


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




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


     EDDAV:  cpu time      0.2403: real time      0.2439
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2405: real time      0.2441

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.1489645E+02  (-0.1429640E+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  =      -228.51267590
  -Hartree energ DENC   =       -11.01086011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60135579
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.43293125
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.00975717 eV

  energy without entropy =      -10.00975717  energy(sigma->0) =      -10.00975717


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




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


     EDDAV:  cpu time      0.2238: real time      0.2243
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2239: real time      0.2245

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.4229221E+00  (-0.4221788E+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  =      -228.51267590
  -Hartree energ DENC   =       -11.01086011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60135579
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.01000916
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.43267927 eV

  energy without entropy =      -10.43267927  energy(sigma->0) =      -10.43267927


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




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


     EDDAV:  cpu time      0.2312: real time      0.2313
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2314: real time      0.2314

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2352564E-02  (-0.2352403E-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  =      -228.51267590
  -Hartree energ DENC   =       -11.01086011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60135579
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.00765659
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.43503184 eV

  energy without entropy =      -10.43503184  energy(sigma->0) =      -10.43503184


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




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


     EDDAV:  cpu time      0.2239: real time      0.2240
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0089: real time      0.0089
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.2343: real time      0.2344

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1932454E-04  (-0.1932448E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4608770 magnetization 

 Broyden mixing:
  rms(total) = 0.51249E+00    rms(broyden)= 0.51249E+00
  rms(prec ) = 0.10634E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51267590
  -Hartree energ DENC   =       -11.01086011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60135579
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.00763727
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.43505116 eV

  energy without entropy =      -10.43505116  energy(sigma->0) =      -10.43505116


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




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


    POTLOK:  cpu time      0.0274: real time      0.0274
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      0.2111: real time      0.2112
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.2518: real time      0.2520

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.1684609E+00  (-0.7558474E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4539019 magnetization 

 Broyden mixing:
  rms(total) = 0.31387E+00    rms(broyden)= 0.31387E+00
  rms(prec ) = 0.63340E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5675
  2.5675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51267590
  -Hartree energ DENC   =       -12.76942899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.33370219
  PAW double counting   =       384.39017309     -349.32615040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.78955439
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.26659027 eV

  energy without entropy =      -10.26659027  energy(sigma->0) =      -10.26659027


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




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


    POTLOK:  cpu time      0.0271: real time      0.0272
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.2251: real time      0.2252
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0089: real time      0.0089
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.2653: real time      0.2655

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.7483430E-01  (-0.1537634E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4447922 magnetization 

 Broyden mixing:
  rms(total) = 0.22350E-01    rms(broyden)= 0.22350E-01
  rms(prec ) = 0.48830E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1344
  1.9014  2.3674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51267590
  -Hartree energ DENC   =       -15.71659126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87759417
  PAW double counting   =       888.91484024     -854.01175603
  entropy T*S    EENTRO =        -0.00000014
  eigenvalues    EBANDS =         7.51638157
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19175597 eV

  energy without entropy =      -10.19175583  energy(sigma->0) =      -10.19175590


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




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


    POTLOK:  cpu time      0.0287: real time      0.0288
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      0.2185: real time      0.2186
       DOS:  cpu time      0.0003: real time      0.0002
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.2621: real time      0.2622

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.2779737E-02  (-0.8648368E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4456034 magnetization 

 Broyden mixing:
  rms(total) = 0.95943E-02    rms(broyden)= 0.95942E-02
  rms(prec ) = 0.16802E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1794
  2.9270  1.8056  1.8056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51267590
  -Hartree energ DENC   =       -15.65367844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87542374
  PAW double counting   =       904.48499152     -869.54859872
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =         7.41520988
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19453571 eV

  energy without entropy =      -10.19453568  energy(sigma->0) =      -10.19453569


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




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


    POTLOK:  cpu time      0.0307: real time      0.0308
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      0.2255: real time      0.2257
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0093: real time      0.0093
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.2698: real time      0.2700

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.3661792E-03  (-0.2950864E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4457332 magnetization 

 Broyden mixing:
  rms(total) = 0.69002E-02    rms(broyden)= 0.69002E-02
  rms(prec ) = 0.82407E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1260
  2.7825  2.4324  2.4324  0.8569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51267590
  -Hartree energ DENC   =       -15.71644848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86384697
  PAW double counting   =       915.61792289     -880.67854686
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =         7.46305374
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19490189 eV

  energy without entropy =      -10.19490187  energy(sigma->0) =      -10.19490188


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




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


    POTLOK:  cpu time      0.0296: real time      0.0297
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.2159: real time      0.2159
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0087: real time      0.0087
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.2585: real time      0.2586

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3772254E-04  (-0.2330906E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4456896 magnetization 

 Broyden mixing:
  rms(total) = 0.73587E-03    rms(broyden)= 0.73587E-03
  rms(prec ) = 0.17162E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9403
  3.0236  2.4996  2.1725  1.0029  1.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51267590
  -Hartree energ DENC   =       -15.72773653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86342913
  PAW double counting   =       906.94278295     -872.00454500
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =         7.47502430
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19493961 eV

  energy without entropy =      -10.19493959  energy(sigma->0) =      -10.19493960


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




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


    POTLOK:  cpu time      0.0291: real time      0.0292
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.2216: real time      0.2220
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.2644: real time      0.2649

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4483034E-05  (-0.7609545E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4457281 magnetization 

 Broyden mixing:
  rms(total) = 0.54093E-03    rms(broyden)= 0.54093E-03
  rms(prec ) = 0.66244E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9068
  2.8724  2.2349  2.1792  2.1792  1.1129  0.8622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51267590
  -Hartree energ DENC   =       -15.72651439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86339409
  PAW double counting   =       906.59346146     -871.65396701
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =         7.47250614
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19494409 eV

  energy without entropy =      -10.19494407  energy(sigma->0) =      -10.19494408


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




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


    POTLOK:  cpu time      0.0296: real time      0.0297
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.2329: real time      0.2330
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2653: real time      0.2655

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1738829E-06  (-0.5714288E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4457281 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.51267590
  -Hartree energ DENC   =       -15.72712422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86360772
  PAW double counting   =       906.12157721     -871.18207197
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =         7.47331862
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19494427 eV

  energy without entropy =      -10.19494425  energy(sigma->0) =      -10.19494426


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0759       2 -83.0759
 
 
 
 E-fermi :   6.4257     XC(G=0):  -9.3440     alpha+bet :-11.9845

 val. band max:        6.2541234916   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6029259048   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.3488024132
 Fermi energy:         6.4256864634

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0475      2.00000
      2       5.6238      2.00000
      3       5.9489      2.00000
      4       6.2541      2.00000
      5       8.2723      0.00000
      6       8.4419      0.00000
      7       8.6427      0.00000
      8       9.3196      0.00000
      9      13.5981      0.00000
     10      13.6257      0.00000
     11      13.8876      0.00000
     12      16.9126      0.00000
     13      17.1288      0.00000
     14      17.3425      0.00000
     15      21.3513      0.00000
     16      28.8664      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6921      2.00000
      2       0.6967      2.00000
      3       4.7131      2.00000
      4       5.0618      2.00000
      5       7.6358      0.00000
      6       9.1484      0.00000
      7       9.5293      0.00000
      8      13.7356      0.00000
      9      13.8978      0.00000
     10      14.0680      0.00000
     11      15.1168      0.00000
     12      19.4918      0.00000
     13      20.5023      0.00000
     14      20.5742      0.00000
     15      22.7355      0.00000
     16      23.6373      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.6450      2.00000
      2       0.4711      2.00000
      3       4.8147      2.00000
      4       5.1326      2.00000
      5       7.7301      0.00000
      6       9.2663      0.00000
      7       9.6508      0.00000
      8      13.6626      0.00000
      9      13.8551      0.00000
     10      13.8560      0.00000
     11      14.9861      0.00000
     12      19.6312      0.00000
     13      20.4679      0.00000
     14      20.5576      0.00000
     15      22.7900      0.00000
     16      23.3906      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.6450      2.00000
      2       0.4711      2.00000
      3       4.8147      2.00000
      4       5.1326      2.00000
      5       7.7301      0.00000
      6       9.2663      0.00000
      7       9.6508      0.00000
      8      13.6626      0.00000
      9      13.8551      0.00000
     10      13.8560      0.00000
     11      14.9861      0.00000
     12      19.6312      0.00000
     13      20.4679      0.00000
     14      20.5576      0.00000
     15      22.7900      0.00000
     16      23.3904      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.6921      2.00000
      2       0.6966      2.00000
      3       4.7131      2.00000
      4       5.0618      2.00000
      5       7.6358      0.00000
      6       9.1484      0.00000
      7       9.5293      0.00000
      8      13.7356      0.00000
      9      13.8978      0.00000
     10      14.0680      0.00000
     11      15.1168      0.00000
     12      19.4917      0.00000
     13      20.5023      0.00000
     14      20.5742      0.00000
     15      22.7355      0.00000
     16      23.6366      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1405      2.00000
      2       0.9054      2.00000
      3       3.5048      2.00000
      4       3.5173      2.00000
      5       6.6203      0.00000
      6       7.8749      0.00000
      7      13.1662      0.00000
      8      13.1935      0.00000
      9      15.7582      0.00000
     10      15.7952      0.00000
     11      18.9894      0.00000
     12      19.4043      0.00000
     13      19.4380      0.00000
     14      21.0363      0.00000
     15      21.9497      0.00000
     16      22.3377      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.1434      2.00000
      2       0.9337      2.00000
      3       3.3713      2.00000
      4       3.6144      2.00000
      5       6.6029      0.00000
      6       7.9059      0.00000
      7      13.1888      0.00000
      8      13.1916      0.00000
      9      15.7384      0.00000
     10      15.7737      0.00000
     11      19.0598      0.00000
     12      19.2308      0.00000
     13      19.5538      0.00000
     14      21.0416      0.00000
     15      22.0925      0.00000
     16      22.3088      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.1405      2.00000
      2       0.9054      2.00000
      3       3.5048      2.00000
      4       3.5173      2.00000
      5       6.6203      0.00000
      6       7.8749      0.00000
      7      13.1662      0.00000
      8      13.1935      0.00000
      9      15.7582      0.00000
     10      15.7952      0.00000
     11      18.9894      0.00000
     12      19.4043      0.00000
     13      19.4380      0.00000
     14      21.0363      0.00000
     15      21.9497      0.00000
     16      22.3377      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.7801      2.00000
      2      -0.8448      2.00000
      3       1.4923      2.00000
      4       3.8177      2.00000
      5       7.4551      0.00000
      6      11.6943      0.00000
      7      12.3759      0.00000
      8      12.9384      0.00000
      9      13.3875      0.00000
     10      13.6326      0.00000
     11      20.2763      0.00000
     12      20.8290      0.00000
     13      21.6199      0.00000
     14      21.6816      0.00000
     15      22.5553      0.00000
     16      23.4371      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.6564      2.00000
      2      -1.0511      2.00000
      3       1.4484      2.00000
      4       3.9416      2.00000
      5       7.6326      0.00000
      6      11.5227      0.00000
      7      12.2048      0.00000
      8      13.1750      0.00000
      9      13.2678      0.00000
     10      13.6588      0.00000
     11      20.4975      0.00000
     12      20.7261      0.00000
     13      21.5519      0.00000
     14      21.8016      0.00000
     15      22.4155      0.00000
     16      23.1478      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.7801      2.00000
      2      -0.8448      2.00000
      3       1.4923      2.00000
      4       3.8177      2.00000
      5       7.4551      0.00000
      6      11.6943      0.00000
      7      12.3760      0.00000
      8      12.9384      0.00000
      9      13.3875      0.00000
     10      13.6326      0.00000
     11      20.2763      0.00000
     12      20.8290      0.00000
     13      21.6199      0.00000
     14      21.6816      0.00000
     15      22.5553      0.00000
     16      23.4372      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7801      2.00000
      2      -0.8448      2.00000
      3       1.4923      2.00000
      4       3.8177      2.00000
      5       7.4551      0.00000
      6      11.6943      0.00000
      7      12.3760      0.00000
      8      12.9384      0.00000
      9      13.3875      0.00000
     10      13.6326      0.00000
     11      20.2763      0.00000
     12      20.8290      0.00000
     13      21.6199      0.00000
     14      21.6816      0.00000
     15      22.5553      0.00000
     16      23.4371      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.7801      2.00000
      2      -0.8448      2.00000
      3       1.4923      2.00000
      4       3.8177      2.00000
      5       7.4551      0.00000
      6      11.6943      0.00000
      7      12.3759      0.00000
      8      12.9384      0.00000
      9      13.3875      0.00000
     10      13.6326      0.00000
     11      20.2763      0.00000
     12      20.8290      0.00000
     13      21.6199      0.00000
     14      21.6816      0.00000
     15      22.5553      0.00000
     16      23.4371      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8925      2.00000
      2      -0.6326      2.00000
      3       1.5395      2.00000
      4       3.6621      2.00000
      5       7.2948      0.00000
      6      11.8996      0.00000
      7      12.5488      0.00000
      8      12.8574      0.00000
      9      13.4318      0.00000
     10      13.4725      0.00000
     11      20.0788      0.00000
     12      20.9738      0.00000
     13      21.4722      0.00000
     14      21.8255      0.00000
     15      22.6722      0.00000
     16      23.8879      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
 18.399  25.669   0.000   0.000  -0.002   0.000   0.000  -0.004
 25.669  35.818   0.000   0.000  -0.003   0.000   0.000  -0.006
  0.000   0.000   4.178  -0.000   0.000   7.785  -0.001   0.000
  0.000   0.000  -0.000   4.178   0.000  -0.001   7.785   0.000
 -0.002  -0.003   0.000   0.000   4.178   0.000   0.000   7.784
  0.000   0.000   7.785  -0.001   0.000  14.516  -0.001   0.000
  0.000   0.000  -0.001   7.785   0.000  -0.001  14.516   0.000
 -0.004  -0.006   0.000   0.000   7.784   0.000   0.000  14.516
 total augmentation occupancy for first ion, spin component:           1
  5.835  -2.225   0.000   0.000  -0.135  -0.000  -0.000   0.043
 -2.225   0.918  -0.000  -0.000   0.065   0.000   0.000  -0.021
  0.000  -0.000   3.068  -0.148   0.000  -0.684   0.047  -0.000
  0.000  -0.000  -0.148   3.068   0.000   0.047  -0.684  -0.000
 -0.135   0.065   0.000   0.000   3.056  -0.000  -0.000  -0.680
 -0.000   0.000  -0.684   0.047  -0.000   0.163  -0.014   0.000
 -0.000   0.000   0.047  -0.684  -0.000  -0.014   0.163   0.000
  0.043  -0.021  -0.000  -0.000  -0.680   0.000   0.000   0.162


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


    CHARGE:  cpu time      0.0090: real time      0.0090
    FORLOC:  cpu time      0.0013: real time      0.0013
    FORNL :  cpu time      0.0070: real time      0.0070
    STRESS:  cpu time      0.0481: real time      0.0481
    FORCOR:  cpu time      0.0270: real time      0.0270
    FORHAR:  cpu time      0.0053: real time      0.0053
    MIXING:  cpu time      0.0015: real time      0.0015
    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     -76.38136   -76.06571   -76.06571     0.00000    -5.10594     0.00000
  Hartree     5.23061     5.24860     5.24860     0.00001    -0.56481     0.00002
  E(xc)     -25.50237   -25.50680   -25.50680    -0.00000     0.04543    -0.00000
  Local     -29.48429   -29.80775   -29.80775    -0.00002     5.36314    -0.00005
  n-local    77.08345    77.17874    77.17875     0.00000    -1.07925     0.00000
  augment   -11.31608   -11.32088   -11.32088    -0.00000     0.04821    -0.00000
  Kinetic    57.99230    57.96583    57.96583    -0.00001     0.66404    -0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.98641     1.05619     1.05619    -0.00003    -0.62918    -0.00006
  in kB      39.48455    42.27782    42.27780    -0.00106   -25.18522    -0.00243
  external pressure =       41.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  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
 -----------------------------------------------------------------------------------------------
   -.157E+01 0.774E-04 0.173E-04   0.156E+01 -.448E-14 -.166E-14   0.973E+00 -.343E-04 -.435E-05   0.141E-03 -.379E-04 -.117E-04
   0.157E+01 -.625E-04 -.117E-04   -.156E+01 0.466E-14 0.134E-14   -.973E+00 0.235E-04 0.968E-07   -.107E-03 0.342E-04 0.106E-04
 -----------------------------------------------------------------------------------------------
   -.112E-03 0.149E-04 0.554E-05   0.000E+00 0.185E-15 -.327E-15   0.104E-03 -.108E-04 -.426E-05   0.343E-04 -.366E-05 -.108E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.964567      0.000005      0.000001
      1.42250      1.35750      1.35750        -0.964567     -0.000005     -0.000001
 -----------------------------------------------------------------------------------
    total drift:                                0.000026      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.19494427 eV

  energy  without entropy=      -10.19494425  energy(sigma->0) =      -10.19494426
 


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


    POTLOK:  cpu time      0.0296: real time      0.0296


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


     LOOP+:  cpu time      3.1265: real time      3.1370
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    36043. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        694. kBytes
   fftplans                                :       1611. kBytes
   grid                                    :       3048. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        684. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.383
                            User time (sec):        3.249
                          System time (sec):        0.134
                         Elapsed time (sec):        3.780
  
                   Maximum memory used (kb):      185316.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        19407
                          Major page faults:            2
                 Voluntary context switches:         1019
