 vasp.6.5.1 10Mar25 (build Nov 16 2025 23:53:09) complex                         
 executed on             LinuxGNU date 2025.12.18  17:49:39
 running   24 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   24 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    6 groups


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


 INCAR:
   SYSTEM = opt
   ALGO = Normal
   ENCUT = 520
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 1
   LREAL = .FALSE.
   NCORE = 4
   LCHARG = .False.
   LWAVE = .False.
   PREC = Accurate
   NELM = 120
   EDIFF = 1e-06

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   SHA256 =  253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95 C/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 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 =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  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 C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)


 POSCAR: C
  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

 VTST: version 5.1, (04/25/25)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0

 POSCAR: C
  positions in direct lattice
  No initial velocities read in



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 1.54   4 1.54   6 1.54   8 1.54
   2  0.750  0.250  0.750-   1 1.54   3 1.54   5 1.54   7 1.54
   3  0.000  0.500  0.500-   2 1.54   4 1.54   6 1.54   8 1.54
   4  0.750  0.750  0.250-   1 1.54   3 1.54   5 1.54   7 1.54
   5  0.500  0.000  0.500-   2 1.54   4 1.54   6 1.54   8 1.54
   6  0.250  0.250  0.250-   1 1.54   3 1.54   5 1.54   7 1.54
   7  0.500  0.500  0.000-   2 1.54   4 1.54   6 1.54   8 1.54
   8  0.250  0.750  0.750-   1 1.54   3 1.54   5 1.54   7 1.54

  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5564780000
  
  Lattice vectors:
  
 A1 = (   3.5564780000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5564780000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5564780000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5564780000
  
  Lattice vectors:
  
 A1 = (   1.7782390000,  -1.7782390000,   0.0000000000)
 A2 = (   1.7782390000,   0.0000000000,   1.7782390000)
 A3 = (   0.0000000000,  -1.7782390000,   1.7782390000)
 
   4 primitive cells build up your supercell.
 

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


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


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


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5564780000
  
  Lattice vectors:
  
 A1 = (   1.7782390000,  -1.7782390000,   0.0000000000)
 A2 = (   1.7782390000,   0.0000000000,   1.7782390000)
 A3 = (   0.0000000000,  -1.7782390000,   1.7782390000)
 
   4 primitive cells build up your supercell.
 

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


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


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


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     4 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      11.2461

  direct lattice vectors                    reciprocal lattice vectors
     1.778239000 -1.778239000  0.000000000     0.281177052 -0.281177052 -0.281177052
     1.778239000  0.000000000  1.778239000     0.281177052  0.281177052  0.281177052
     0.000000000 -1.778239000  1.778239000    -0.281177052 -0.281177052  0.281177052

  length of vectors
     2.514809711  2.514809711  2.514809711     0.487012940  0.487012940  0.487012940

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.750000000  0.750000000  0.750000000

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

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



 KPOINTS: C                                       

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:   10   10   10

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.028117705  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000  0.028117705  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000  0.028117705     0.000000000  0.000000000  0.100000000

  Length of vectors
     0.028117705  0.028117705  0.028117705

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.500000000  0.500000000  0.500000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     35 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.050000  0.050000  0.050000      8.000000
  0.150000  0.050000  0.050000     24.000000
  0.250000  0.050000  0.050000     24.000000
  0.350000  0.050000  0.050000     24.000000
  0.450000  0.050000  0.050000     24.000000
  0.150000  0.150000  0.050000     24.000000
  0.250000  0.150000  0.050000     48.000000
  0.350000  0.150000  0.050000     48.000000
  0.450000  0.150000  0.050000     48.000000
  0.250000  0.250000  0.050000     24.000000
  0.350000  0.250000  0.050000     48.000000
  0.450000  0.250000  0.050000     48.000000
  0.350000  0.350000  0.050000     24.000000
  0.450000  0.350000  0.050000     48.000000
  0.450000  0.450000  0.050000     24.000000
  0.150000  0.150000  0.150000      8.000000
  0.250000  0.150000  0.150000     24.000000
  0.350000  0.150000  0.150000     24.000000
  0.450000  0.150000  0.150000     24.000000
  0.250000  0.250000  0.150000     24.000000
  0.350000  0.250000  0.150000     48.000000
  0.450000  0.250000  0.150000     48.000000
  0.350000  0.350000  0.150000     24.000000
  0.450000  0.350000  0.150000     48.000000
  0.450000  0.450000  0.150000     24.000000
  0.250000  0.250000  0.250000      8.000000
  0.350000  0.250000  0.250000     24.000000
  0.450000  0.250000  0.250000     24.000000
  0.350000  0.350000  0.250000     24.000000
  0.450000  0.350000  0.250000     48.000000
  0.450000  0.450000  0.250000     24.000000
  0.350000  0.350000  0.350000      8.000000
  0.450000  0.350000  0.350000     24.000000
  0.450000  0.450000  0.350000     24.000000
  0.450000  0.450000  0.450000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.014059  0.014059  0.014059      8.000000
  0.042177  0.014059  0.014059     24.000000
  0.070294  0.014059  0.014059     24.000000
  0.098412  0.014059  0.014059     24.000000
  0.126530  0.014059  0.014059     24.000000
  0.042177  0.042177  0.014059     24.000000
  0.070294  0.042177  0.014059     48.000000
  0.098412  0.042177  0.014059     48.000000
  0.126530  0.042177  0.014059     48.000000
  0.070294  0.070294  0.014059     24.000000
  0.098412  0.070294  0.014059     48.000000
  0.126530  0.070294  0.014059     48.000000
  0.098412  0.098412  0.014059     24.000000
  0.126530  0.098412  0.014059     48.000000
  0.126530  0.126530  0.014059     24.000000
  0.042177  0.042177  0.042177      8.000000
  0.070294  0.042177  0.042177     24.000000
  0.098412  0.042177  0.042177     24.000000
  0.126530  0.042177  0.042177     24.000000
  0.070294  0.070294  0.042177     24.000000
  0.098412  0.070294  0.042177     48.000000
  0.126530  0.070294  0.042177     48.000000
  0.098412  0.098412  0.042177     24.000000
  0.126530  0.098412  0.042177     48.000000
  0.126530  0.126530  0.042177     24.000000
  0.070294  0.070294  0.070294      8.000000
  0.098412  0.070294  0.070294     24.000000
  0.126530  0.070294  0.070294     24.000000
  0.098412  0.098412  0.070294     24.000000
  0.126530  0.098412  0.070294     48.000000
  0.126530  0.126530  0.070294     24.000000
  0.098412  0.098412  0.098412      8.000000
  0.126530  0.098412  0.098412     24.000000
  0.126530  0.126530  0.098412     24.000000
  0.126530  0.126530  0.126530      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     35   k-points in BZ     NKDIM =     35   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5958
   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 =               8
   NGX,Y,Z   is equivalent  to a cutoff of  13.09, 13.09, 13.09 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.18, 26.18, 26.18 a.u.

 SYSTEM =  opt                                     
 POSCAR =  C                                       

 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  =  520.0 eV  38.22 Ry    6.18 a.u.   6.61  6.61  6.61*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    120;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 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
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.289E-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 =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      32.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.10E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.62        37.95
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.461408  2.761660 29.058129  2.135712
  Thomas-Fermi vector in A             =   2.577743

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= false  ! write potential to hdf5 file
   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

 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
   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            8
 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 :       44.98
      direct lattice vectors                 reciprocal lattice vectors
     3.556478000  0.000000000  0.000000000     0.281177052  0.000000000  0.000000000
     0.000000000  3.556478000  0.000000000     0.000000000  0.281177052  0.000000000
     0.000000000  0.000000000  3.556478000     0.000000000  0.000000000  0.281177052

  length of vectors
     3.556478000  3.556478000  3.556478000     0.281177052  0.281177052  0.281177052



 k-points in units of 2pi/SCALE and weight: C                                       
   0.01405885  0.01405885  0.01405885       0.008
   0.04217656  0.01405885  0.01405885       0.024
   0.07029426  0.01405885  0.01405885       0.024
   0.09841197  0.01405885  0.01405885       0.024
   0.12652967  0.01405885  0.01405885       0.024
   0.04217656  0.04217656  0.01405885       0.024
   0.07029426  0.04217656  0.01405885       0.048
   0.09841197  0.04217656  0.01405885       0.048
   0.12652967  0.04217656  0.01405885       0.048
   0.07029426  0.07029426  0.01405885       0.024
   0.09841197  0.07029426  0.01405885       0.048
   0.12652967  0.07029426  0.01405885       0.048
   0.09841197  0.09841197  0.01405885       0.024
   0.12652967  0.09841197  0.01405885       0.048
   0.12652967  0.12652967  0.01405885       0.024
   0.04217656  0.04217656  0.04217656       0.008
   0.07029426  0.04217656  0.04217656       0.024
   0.09841197  0.04217656  0.04217656       0.024
   0.12652967  0.04217656  0.04217656       0.024
   0.07029426  0.07029426  0.04217656       0.024
   0.09841197  0.07029426  0.04217656       0.048
   0.12652967  0.07029426  0.04217656       0.048
   0.09841197  0.09841197  0.04217656       0.024
   0.12652967  0.09841197  0.04217656       0.048
   0.12652967  0.12652967  0.04217656       0.024
   0.07029426  0.07029426  0.07029426       0.008
   0.09841197  0.07029426  0.07029426       0.024
   0.12652967  0.07029426  0.07029426       0.024
   0.09841197  0.09841197  0.07029426       0.024
   0.12652967  0.09841197  0.07029426       0.048
   0.12652967  0.12652967  0.07029426       0.024
   0.09841197  0.09841197  0.09841197       0.008
   0.12652967  0.09841197  0.09841197       0.024
   0.12652967  0.12652967  0.09841197       0.024
   0.12652967  0.12652967  0.12652967       0.008

 k-points in reciprocal lattice and weights: C                                       
   0.05000000  0.05000000  0.05000000       0.008
   0.15000000  0.05000000  0.05000000       0.024
   0.25000000  0.05000000  0.05000000       0.024
   0.35000000  0.05000000  0.05000000       0.024
   0.45000000  0.05000000  0.05000000       0.024
   0.15000000  0.15000000  0.05000000       0.024
   0.25000000  0.15000000  0.05000000       0.048
   0.35000000  0.15000000  0.05000000       0.048
   0.45000000  0.15000000  0.05000000       0.048
   0.25000000  0.25000000  0.05000000       0.024
   0.35000000  0.25000000  0.05000000       0.048
   0.45000000  0.25000000  0.05000000       0.048
   0.35000000  0.35000000  0.05000000       0.024
   0.45000000  0.35000000  0.05000000       0.048
   0.45000000  0.45000000  0.05000000       0.024
   0.15000000  0.15000000  0.15000000       0.008
   0.25000000  0.15000000  0.15000000       0.024
   0.35000000  0.15000000  0.15000000       0.024
   0.45000000  0.15000000  0.15000000       0.024
   0.25000000  0.25000000  0.15000000       0.024
   0.35000000  0.25000000  0.15000000       0.048
   0.45000000  0.25000000  0.15000000       0.048
   0.35000000  0.35000000  0.15000000       0.024
   0.45000000  0.35000000  0.15000000       0.048
   0.45000000  0.45000000  0.15000000       0.024
   0.25000000  0.25000000  0.25000000       0.008
   0.35000000  0.25000000  0.25000000       0.024
   0.45000000  0.25000000  0.25000000       0.024
   0.35000000  0.35000000  0.25000000       0.024
   0.45000000  0.35000000  0.25000000       0.048
   0.45000000  0.45000000  0.25000000       0.024
   0.35000000  0.35000000  0.35000000       0.008
   0.45000000  0.35000000  0.35000000       0.024
   0.45000000  0.45000000  0.35000000       0.024
   0.45000000  0.45000000  0.45000000       0.008

 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.75000000  0.25000000  0.75000000
   0.00000000  0.50000000  0.50000000
   0.75000000  0.75000000  0.25000000
   0.50000000  0.00000000  0.50000000
   0.25000000  0.25000000  0.25000000
   0.50000000  0.50000000  0.00000000
   0.25000000  0.75000000  0.75000000

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   2.66735850  0.88911950  2.66735850
   0.00000000  1.77823900  1.77823900
   2.66735850  2.66735850  0.88911950
   1.77823900  0.00000000  1.77823900
   0.88911950  0.88911950  0.88911950
   1.77823900  1.77823900  0.00000000
   0.88911950  2.66735850  2.66735850



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


 k-point     1 :   0.0500 0.0500 0.0500  plane waves:    1219
 k-point     2 :   0.1500 0.0500 0.0500  plane waves:    1225
 k-point     3 :   0.2500 0.0500 0.0500  plane waves:    1217
 k-point     4 :   0.3500 0.0500 0.0500  plane waves:    1212
 k-point     5 :   0.4500 0.0500 0.0500  plane waves:    1210
 k-point     6 :   0.1500 0.1500 0.0500  plane waves:    1230
 k-point     7 :   0.2500 0.1500 0.0500  plane waves:    1223
 k-point     8 :   0.3500 0.1500 0.0500  plane waves:    1210
 k-point     9 :   0.4500 0.1500 0.0500  plane waves:    1206
 k-point    10 :   0.2500 0.2500 0.0500  plane waves:    1216
 k-point    11 :   0.3500 0.2500 0.0500  plane waves:    1213
 k-point    12 :   0.4500 0.2500 0.0500  plane waves:    1208
 k-point    13 :   0.3500 0.3500 0.0500  plane waves:    1206
 k-point    14 :   0.4500 0.3500 0.0500  plane waves:    1211
 k-point    15 :   0.4500 0.4500 0.0500  plane waves:    1213
 k-point    16 :   0.1500 0.1500 0.1500  plane waves:    1219
 k-point    17 :   0.2500 0.1500 0.1500  plane waves:    1215
 k-point    18 :   0.3500 0.1500 0.1500  plane waves:    1209
 k-point    19 :   0.4500 0.1500 0.1500  plane waves:    1205
 k-point    20 :   0.2500 0.2500 0.1500  plane waves:    1215
 k-point    21 :   0.3500 0.2500 0.1500  plane waves:    1209
 k-point    22 :   0.4500 0.2500 0.1500  plane waves:    1210
 k-point    23 :   0.3500 0.3500 0.1500  plane waves:    1207
 k-point    24 :   0.4500 0.3500 0.1500  plane waves:    1208
 k-point    25 :   0.4500 0.4500 0.1500  plane waves:    1209
 k-point    26 :   0.2500 0.2500 0.2500  plane waves:    1226
 k-point    27 :   0.3500 0.2500 0.2500  plane waves:    1211
 k-point    28 :   0.4500 0.2500 0.2500  plane waves:    1205
 k-point    29 :   0.3500 0.3500 0.2500  plane waves:    1214
 k-point    30 :   0.4500 0.3500 0.2500  plane waves:    1208
 k-point    31 :   0.4500 0.4500 0.2500  plane waves:    1206
 k-point    32 :   0.3500 0.3500 0.3500  plane waves:    1217
 k-point    33 :   0.4500 0.3500 0.3500  plane waves:    1205
 k-point    34 :   0.4500 0.4500 0.3500  plane waves:    1208
 k-point    35 :   0.4500 0.4500 0.4500  plane waves:    1211

 maximum and minimum number of plane-waves per node :       316      294

 maximum number of plane-waves:      1230
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


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


 total amount of memory used by VASP MPI-rank0    32610. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        724. kBytes
   fftplans                                :        471. kBytes
   grid                                    :        684. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        725. kBytes

     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      32.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          554 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.498
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0006: real time      0.0006


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




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


    POTLOK:  cpu time      0.0038: real time      0.0038
    SETDIJ:  cpu time      0.0011: real time      0.0011
     EDDAV:  cpu time      0.1642: real time      0.1646
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1695: real time      0.1699

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.6576593E+02  (-0.1791391E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00088259
  eigenvalues    EBANDS =       131.99135535
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        65.76593414 eV

  energy without entropy =       65.76681672  energy(sigma->0) =       65.76637543


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




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


     EDDAV:  cpu time      0.2123: real time      0.2127
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2125: real time      0.2129

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.1383054E+03  (-0.1354573E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -6.31493662
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.53947524 eV

  energy without entropy =      -72.53947524  energy(sigma->0) =      -72.53947524


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




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


     EDDAV:  cpu time      0.2291: real time      0.2295
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2292: real time      0.2296

 eigenvalue-minimisations  :  2388
 total energy-change (2. order) :-0.2796060E+01  (-0.2792269E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -9.11099706
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.33553568 eV

  energy without entropy =      -75.33553568  energy(sigma->0) =      -75.33553568


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




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


     EDDAV:  cpu time      0.2033: real time      0.2036
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2035: real time      0.2038

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) :-0.1704330E-01  (-0.1704060E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -9.12804036
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.35257898 eV

  energy without entropy =      -75.35257898  energy(sigma->0) =      -75.35257898


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




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


     EDDAV:  cpu time      0.2285: real time      0.2289
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0123: real time      0.0123
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2410: real time      0.2414

 eigenvalue-minimisations  :  2388
 total energy-change (2. order) :-0.2499944E-03  (-0.2499285E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.8067678 magnetization 

 Broyden mixing:
  rms(total) = 0.11240E+01    rms(broyden)= 0.11239E+01
  rms(prec ) = 0.23573E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -9.12829035
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.35282898 eV

  energy without entropy =      -75.35282898  energy(sigma->0) =      -75.35282898


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




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


    POTLOK:  cpu time      0.0032: real time      0.0032
    SETDIJ:  cpu time      0.0012: real time      0.0012
     EDDAV:  cpu time      0.1785: real time      0.1788
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1953: real time      0.1956

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1967269E+01  (-0.1350119E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7874174 magnetization 

 Broyden mixing:
  rms(total) = 0.67300E+00    rms(broyden)= 0.67300E+00
  rms(prec ) = 0.13014E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3340
  2.3340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -85.07117228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.21582835
  PAW double counting   =      1520.86261928    -1525.90618928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.32572976
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.38556008 eV

  energy without entropy =      -73.38556008  energy(sigma->0) =      -73.38556008


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




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


    POTLOK:  cpu time      0.0030: real time      0.0031
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.2012: real time      0.2015
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2174: real time      0.2179

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.6618693E+00  (-0.1552099E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7660654 magnetization 

 Broyden mixing:
  rms(total) = 0.15273E+00    rms(broyden)= 0.15270E+00
  rms(prec ) = 0.18172E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2733
  1.9942  2.5523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -104.95484755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.03912192
  PAW double counting   =      2762.27060459    -2767.78132535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        26.51513154
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.72369078 eV

  energy without entropy =      -72.72369078  energy(sigma->0) =      -72.72369078


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




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


    POTLOK:  cpu time      0.0032: real time      0.0032
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.2235: real time      0.2239
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2400: real time      0.2405

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) :-0.5932104E-02  (-0.2510956E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7663522 magnetization 

 Broyden mixing:
  rms(total) = 0.79936E-02    rms(broyden)= 0.79774E-02
  rms(prec ) = 0.14139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9708
  1.2908  2.4971  2.1245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -105.21010408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.08416986
  PAW double counting   =      3114.68253597    -3120.07070970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        26.59686099
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.72962289 eV

  energy without entropy =      -72.72962289  energy(sigma->0) =      -72.72962289


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




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


    POTLOK:  cpu time      0.0030: real time      0.0030
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.1995: real time      0.1998
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.2159: real time      0.2163

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.1249591E-03  (-0.3316160E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7664348 magnetization 

 Broyden mixing:
  rms(total) = 0.35566E-02    rms(broyden)= 0.35558E-02
  rms(prec ) = 0.58673E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1138
  1.0138  2.0430  2.8284  2.5699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -105.07061117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.07233936
  PAW double counting   =      3113.51270442    -3118.89022116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        26.45841662
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.72974785 eV

  energy without entropy =      -72.72974785  energy(sigma->0) =      -72.72974785


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




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


    POTLOK:  cpu time      0.0030: real time      0.0030
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.2189: real time      0.2193
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2357: real time      0.2361

 eigenvalue-minimisations  :  2292
 total energy-change (2. order) :-0.7443007E-04  (-0.6933611E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7664304 magnetization 

 Broyden mixing:
  rms(total) = 0.26289E-03    rms(broyden)= 0.26244E-03
  rms(prec ) = 0.41947E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9151
  2.8391  2.5009  2.0336  1.0457  1.1559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -105.12420840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.07740780
  PAW double counting   =      3105.65848456    -3111.03528635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        26.50615603
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.72982228 eV

  energy without entropy =      -72.72982228  energy(sigma->0) =      -72.72982228


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




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


    POTLOK:  cpu time      0.0031: real time      0.0032
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.1955: real time      0.1959
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1999: real time      0.2003

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2264919E-06  (-0.4924515E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7664304 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -105.12989179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.07793894
  PAW double counting   =      3106.34124494    -3111.71811939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        26.51138117
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.72982205 eV

  energy without entropy =      -72.72982205  energy(sigma->0) =      -72.72982205


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.2568       2 -45.2568       3 -45.2568       4 -45.2568       5 -45.2568
       6 -45.2568       7 -45.2568       8 -45.2568



 E-fermi :   9.9445     XC(G=0): -13.2944     alpha+bet :-17.8237

 val. band max:        9.7305744724   @ k =   0.0500   0.0500   0.0500
 cond. band min:      14.1987604493   @ k =   0.2500   0.0500   0.0500
 fundamental gap:      4.4681859769
 Fermi energy:         9.9444600028

 k-point     1 :       0.0500    0.0500    0.0500
  band No.  band energies     occupation 
      1     -11.6687      2.00000
      2      -3.7300      2.00000
      3      -3.7300      2.00000
      4      -3.7300      2.00000
      5      -2.1282      2.00000
      6      -2.1282      2.00000
      7      -2.1282      2.00000
      8       3.2871      2.00000
      9       3.2871      2.00000
     10       3.2871      2.00000
     11       3.5666      2.00000
     12       3.5666      2.00000
     13       3.5666      2.00000
     14       9.3675      2.00000
     15       9.7306      2.00000
     16       9.7306      2.00000
     17      14.5612      0.00000
     18      14.5612      0.00000
     19      14.5612      0.00000
     20      15.1363      0.00000
     21      15.1363      0.00000
     22      15.1363      0.00000
     23      15.6322      0.00000
     24      15.6322      0.00000

 k-point     2 :       0.1500    0.0500    0.0500
  band No.  band energies     occupation 
      1     -11.4830      2.00000
      2      -5.2329      2.00000
      3      -3.5997      2.00000
      4      -3.5997      2.00000
      5      -2.0363      2.00000
      6      -2.0363      2.00000
      7      -0.4650      2.00000
      8       2.6977      2.00000
      9       2.6977      2.00000
     10       3.4442      2.00000
     11       3.4442      2.00000
     12       3.4814      2.00000
     13       3.7468      2.00000
     14       8.5652      2.00000
     15       9.0754      2.00000
     16       9.5046      2.00000
     17      14.3031      0.00000
     18      15.0867      0.00000
     19      15.0867      0.00000
     20      15.5015      0.00000
     21      15.8237      0.00000
     22      16.0361      0.00000
     23      16.0361      0.00000
     24      16.4416      0.00000

 k-point     3 :       0.2500    0.0500    0.0500
  band No.  band energies     occupation 
      1     -11.1126      2.00000
      2      -6.6108      2.00000
      3      -3.3574      2.00000
      4      -3.3574      2.00000
      5      -1.8845      2.00000
      6      -1.8845      2.00000
      7       1.2092      2.00000
      8       2.0033      2.00000
      9       2.0033      2.00000
     10       3.0205      2.00000
     11       3.0205      2.00000
     12       3.8756      2.00000
     13       4.1046      2.00000
     14       7.5498      2.00000
     15       8.1184      2.00000
     16       8.7972      2.00000
     17      14.1988      0.00000
     18      15.2550      0.00000
     19      16.2107      0.00000
     20      16.2107      0.00000
     21      16.7850      0.00000
     22      17.4627      0.00000
     23      17.4627      0.00000
     24      17.7024      0.00000

 k-point     4 :       0.3500    0.0500    0.0500
  band No.  band energies     occupation 
      1     -10.5594      2.00000
      2      -7.8441      2.00000
      3      -3.0532      2.00000
      4      -3.0532      2.00000
      5      -1.7458      2.00000
      6      -1.7458      2.00000
      7       1.4179      2.00000
      8       1.4179      2.00000
      9       2.5080      2.00000
     10       2.5080      2.00000
     11       2.8175      2.00000
     12       4.4918      2.00000
     13       4.6339      2.00000
     14       6.4822      2.00000
     15       7.1082      2.00000
     16       7.7650      2.00000
     17      14.2405      0.00000
     18      14.9538      0.00000
     19      17.7566      0.00000
     20      17.7566      0.00000
     21      18.0153      0.00000
     22      19.1437      0.00000
     23      19.1584      0.00000
     24      19.1637      0.00000

 k-point     5 :       0.4500    0.0500    0.0500
  band No.  band energies     occupation 
      1      -9.8267      2.00000
      2      -8.9194      2.00000
      3      -2.8066      2.00000
      4      -2.8066      2.00000
      5      -1.6947      2.00000
      6      -1.6947      2.00000
      7       1.1081      2.00000
      8       1.1081      2.00000
      9       2.1442      2.00000
     10       2.1442      2.00000
     11       4.2379      2.00000
     12       5.3244      2.00000
     13       5.3890      2.00000
     14       5.4088      2.00000
     15       6.1588      2.00000
     16       6.5586      2.00000
     17      14.4027      0.00000
     18      14.6536      0.00000
     19      19.4420      0.00000
     20      19.4420      0.00000
     21      19.4929      0.00000
     22      20.6678      0.00000
     23      20.6683      0.00000
     24      20.6846      0.00000

 k-point     6 :       0.1500    0.1500    0.0500
  band No.  band energies     occupation 
      1     -11.2977      2.00000
      2      -5.0803      2.00000
      3      -5.0803      2.00000
      4      -3.4916      2.00000
      5      -1.9689      2.00000
      6      -0.4525      2.00000
      7      -0.4525      2.00000
      8       1.8469      2.00000
      9       2.9295      2.00000
     10       2.9295      2.00000
     11       3.6437      2.00000
     12       3.6437      2.00000
     13       3.8737      2.00000
     14       7.6451      2.00000
     15       8.5920      2.00000
     16       9.5151      2.00000
     17      14.9463      0.00000
     18      14.9463      0.00000
     19      14.9740      0.00000
     20      15.9826      0.00000
     21      16.5911      0.00000
     22      16.5911      0.00000
     23      16.6125      0.00000
     24      16.9334      0.00000

 k-point     7 :       0.2500    0.1500    0.0500
  band No.  band energies     occupation 
      1     -10.9281      2.00000
      2      -6.4453      2.00000
      3      -4.7839      2.00000
      4      -3.3221      2.00000
      5      -1.8708      2.00000
      6      -0.4950      2.00000
      7       1.0596      2.00000
      8       1.1230      2.00000
      9       2.2863      2.00000
     10       3.3043      2.00000
     11       3.4077      2.00000
     12       3.9026      2.00000
     13       4.0640      2.00000
     14       6.5885      2.00000
     15       7.6966      2.00000
     16       9.0936      2.00000
     17      14.8887      0.00000
     18      15.5697      0.00000
     19      15.9209      0.00000
     20      16.1461      0.00000
     21      17.4759      0.00000
     22      17.6764      0.00000
     23      17.7856      0.00000
     24      17.9066      0.00000

 k-point     8 :       0.3500    0.1500    0.0500
  band No.  band energies     occupation 
      1     -10.3763      2.00000
      2      -7.6711      2.00000
      3      -4.3665      2.00000
      4      -3.2345      2.00000
      5      -1.7552      2.00000
      6      -0.7018      2.00000
      7       0.7563      2.00000
      8       1.7035      2.00000
      9       2.3736      2.00000
     10       3.0055      2.00000
     11       3.6310      2.00000
     12       4.1090      2.00000
     13       4.7847      2.00000
     14       5.5186      2.00000
     15       6.7181      2.00000
     16       8.2357      2.00000
     17      14.9519      0.00000
     18      15.6561      0.00000
     19      16.7729      0.00000
     20      17.7307      0.00000
     21      18.6396      0.00000
     22      18.9265      0.00000
     23      19.1114      0.00000
     24      19.4631      0.00000

 k-point     9 :       0.4500    0.1500    0.0500
  band No.  band energies     occupation 
      1      -9.6457      2.00000
      2      -8.7415      2.00000
      3      -3.8791      2.00000
      4      -3.4362      2.00000
      5      -1.4992      2.00000
      6      -1.0880      2.00000
      7       0.8303      2.00000
      8       1.2022      2.00000
      9       2.9922      2.00000
     10       3.2590      2.00000
     11       3.4689      2.00000
     12       4.4835      2.00000
     13       4.9086      2.00000
     14       5.7750      2.00000
     15       5.8666      2.00000
     16       7.1000      2.00000
     17      15.1220      0.00000
     18      15.3701      0.00000
     19      18.3306      0.00000
     20      19.3316      0.00000
     21      20.0470      0.00000
     22      20.1766      0.00000
     23      20.2223      0.00000
     24      20.6530      0.00000

 k-point    10 :       0.2500    0.2500    0.0500
  band No.  band energies     occupation 
      1     -10.5603      2.00000
      2      -6.1196      2.00000
      3      -6.1196      2.00000
      4      -3.3875      2.00000
      5      -1.8273      2.00000
      6       0.6102      2.00000
      7       0.6943      2.00000
      8       0.6943      2.00000
      9       2.8101      2.00000
     10       2.8101      2.00000
     11       3.9593      2.00000
     12       3.9593      2.00000
     13       4.4670      2.00000
     14       5.5274      2.00000
     15       6.8610      2.00000
     16       9.0456      2.00000
     17      15.5719      0.00000
     18      16.1317      0.00000
     19      16.1317      0.00000
     20      16.6843      0.00000
     21      17.9479      0.00000
     22      18.0776      0.00000
     23      18.6737      0.00000
     24      18.6737      0.00000

 k-point    11 :       0.3500    0.2500    0.0500
  band No.  band energies     occupation 
      1     -10.0113      2.00000
      2      -7.3281      2.00000
      3      -5.6458      2.00000
      4      -3.7606      2.00000
      5      -1.6081      2.00000
      6       0.1206      2.00000
      7       0.5859      2.00000
      8       1.6653      2.00000
      9       2.1487      2.00000
     10       3.4593      2.00000
     11       4.0099      2.00000
     12       4.4759      2.00000
     13       4.6306      2.00000
     14       5.0262      2.00000
     15       5.9273      2.00000
     16       8.4916      2.00000
     17      16.2079      0.00000
     18      16.2746      0.00000
     19      16.7655      0.00000
     20      17.7354      0.00000
     21      18.6641      0.00000
     22      19.1040      0.00000
     23      19.6878      0.00000
     24      19.8790      0.00000

 k-point    12 :       0.4500    0.2500    0.0500
  band No.  band energies     occupation 
      1      -9.2852      2.00000
      2      -8.3879      2.00000
      3      -5.0488      2.00000
      4      -4.3816      2.00000
      5      -1.1494      2.00000
      6      -0.5376      2.00000
      7       0.9322      2.00000
      8       1.4913      2.00000
      9       2.5573      2.00000
     10       3.4821      2.00000
     11       4.1923      2.00000
     12       4.2274      2.00000
     13       4.4903      2.00000
     14       5.0197      2.00000
     15       6.2997      2.00000
     16       7.5214      2.00000
     17      16.3666      0.00000
     18      16.5754      0.00000
     19      17.5268      0.00000
     20      18.9359      0.00000
     21      19.5006      0.00000
     22      19.7326      0.00000
     23      20.3799      0.00000
     24      20.6295      0.00000

 k-point    13 :       0.3500    0.3500    0.0500
  band No.  band energies     occupation 
      1      -9.4673      2.00000
      2      -6.8226      2.00000
      3      -6.8226      2.00000
      4      -4.5498      2.00000
      5      -1.2231      2.00000
      6       0.8184      2.00000
      7       0.8576      2.00000
      8       0.8576      2.00000
      9       2.7039      2.00000
     10       2.7039      2.00000
     11       3.4526      2.00000
     12       5.0342      2.00000
     13       5.2937      2.00000
     14       5.2937      2.00000
     15       5.3008      2.00000
     16       8.3032      2.00000
     17      16.4038      0.00000
     18      17.7304      0.00000
     19      17.7969      0.00000
     20      17.7969      0.00000
     21      18.5669      0.00000
     22      19.4847      0.00000
     23      19.8084      0.00000
     24      19.8084      0.00000

 k-point    14 :       0.4500    0.3500    0.0500
  band No.  band energies     occupation 
      1      -8.7488      2.00000
      2      -7.8633      2.00000
      3      -6.1684      2.00000
      4      -5.3924      2.00000
      5      -0.6492      2.00000
      6       0.0620      2.00000
      7       1.3072      2.00000
      8       1.6337      2.00000
      9       1.9593      2.00000
     10       2.4975      2.00000
     11       3.3775      2.00000
     12       4.1638      2.00000
     13       5.5138      2.00000
     14       5.5665      2.00000
     15       6.5755      2.00000
     16       7.6351      2.00000
     17      17.1725      0.00000
     18      17.8997      0.00000
     19      17.9717      0.00000
     20      18.3912      0.00000
     21      18.7603      0.00000
     22      19.2340      0.00000
     23      19.6076      0.00000
     24      20.7021      0.00000

 k-point    15 :       0.4500    0.4500    0.0500
  band No.  band energies     occupation 
      1      -8.0425      2.00000
      2      -7.1766      2.00000
      3      -7.1766      2.00000
      4      -6.3434      2.00000
      5      -0.0055      2.00000
      6       0.7649      2.00000
      7       0.7649      2.00000
      8       1.5813      2.00000
      9       1.8739      2.00000
     10       2.5808      2.00000
     11       2.5808      2.00000
     12       3.3288      2.00000
     13       6.2980      2.00000
     14       6.6126      2.00000
     15       6.6126      2.00000
     16       7.3454      2.00000
     17      17.3735      0.00000
     18      18.1098      0.00000
     19      18.1098      0.00000
     20      18.2379      0.00000
     21      19.0932      0.00000
     22      19.5050      0.00000
     23      19.5050      0.00000
     24      20.7136      0.00000

 k-point    16 :       0.1500    0.1500    0.1500
  band No.  band energies     occupation 
      1     -11.1128      2.00000
      2      -4.9351      2.00000
      3      -4.9351      2.00000
      4      -4.9351      2.00000
      5      -0.5382      2.00000
      6      -0.5382      2.00000
      7      -0.5382      2.00000
      8       2.2154      2.00000
      9       2.2154      2.00000
     10       2.2154      2.00000
     11       4.0475      2.00000
     12       4.0475      2.00000
     13       4.0475      2.00000
     14       6.6267      2.00000
     15       8.9747      2.00000
     16       8.9747      2.00000
     17      15.0158      0.00000
     18      15.0158      0.00000
     19      15.0158      0.00000
     20      16.6271      0.00000
     21      16.6271      0.00000
     22      17.1036      0.00000
     23      17.6852      0.00000
     24      17.6852      0.00000

 k-point    17 :       0.2500    0.1500    0.1500
  band No.  band energies     occupation 
      1     -10.7441      2.00000
      2      -6.2834      2.00000
      3      -4.6606      2.00000
      4      -4.6606      2.00000
      5      -0.8211      2.00000
      6      -0.8211      2.00000
      7       0.6747      2.00000
      8       1.7456      2.00000
      9       1.7456      2.00000
     10       3.0405      2.00000
     11       4.0890      2.00000
     12       4.0890      2.00000
     13       4.3916      2.00000
     14       5.5213      2.00000
     15       8.1408      2.00000
     16       8.8076      2.00000
     17      15.1179      0.00000
     18      15.6640      0.00000
     19      15.6640      0.00000
     20      16.4342      0.00000
     21      17.6723      0.00000
     22      17.7739      0.00000
     23      18.3893      0.00000
     24      19.2412      0.00000

 k-point    18 :       0.3500    0.1500    0.1500
  band No.  band energies     occupation 
      1     -10.1937      2.00000
      2      -7.4998      2.00000
      3      -4.3038      2.00000
      4      -4.3038      2.00000
      5      -1.3123      2.00000
      6      -1.3123      2.00000
      7       1.6307      2.00000
      8       1.6393      2.00000
      9       1.6393      2.00000
     10       3.8762      2.00000
     11       3.8762      2.00000
     12       4.2814      2.00000
     13       4.4405      2.00000
     14       4.8987      2.00000
     15       7.2250      2.00000
     16       8.1008      2.00000
     17      15.2931      0.00000
     18      16.1466      0.00000
     19      16.8747      0.00000
     20      16.8747      0.00000
     21      18.8447      0.00000
     22      18.9122      0.00000
     23      19.4088      0.00000
     24      20.8857      0.00000

 k-point    19 :       0.4500    0.1500    0.1500
  band No.  band energies     occupation 
      1      -9.4653      2.00000
      2      -8.5645      2.00000
      3      -3.9987      2.00000
      4      -3.9987      2.00000
      5      -1.7417      2.00000
      6      -1.7417      2.00000
      7       1.7069      2.00000
      8       1.7069      2.00000
      9       2.5072      2.00000
     10       3.4319      2.00000
     11       3.6513      2.00000
     12       3.6513      2.00000
     13       5.5561      2.00000
     14       5.6780      2.00000
     15       6.3430      2.00000
     16       7.0047      2.00000
     17      15.5380      0.00000
     18      15.8331      0.00000
     19      18.3715      0.00000
     20      18.3715      0.00000
     21      20.1582      0.00000
     22      20.2381      0.00000
     23      20.5430      0.00000
     24      20.5439      0.00000

 k-point    20 :       0.2500    0.2500    0.1500
  band No.  band energies     occupation 
      1     -10.3772      2.00000
      2      -5.9667      2.00000
      3      -5.9667      2.00000
      4      -4.4548      2.00000
      5      -1.4323      2.00000
      6      -0.0333      2.00000
      7      -0.0333      2.00000
      8       1.6272      2.00000
      9       2.8870      2.00000
     10       2.8870      2.00000
     11       4.3931      2.00000
     12       4.4774      2.00000
     13       4.4774      2.00000
     14       4.6256      2.00000
     15       7.6742      2.00000
     16       8.6931      2.00000
     17      15.7063      0.00000
     18      15.8442      0.00000
     19      15.8442      0.00000
     20      17.0450      0.00000
     21      17.8309      0.00000
     22      18.0246      0.00000
     23      19.8016      0.00000
     24      19.8016      0.00000

 k-point    21 :       0.3500    0.2500    0.1500
  band No.  band energies     occupation 
      1      -9.8298      2.00000
      2      -7.1611      2.00000
      3      -5.5144      2.00000
      4      -4.3054      2.00000
      5      -1.9911      2.00000
      6      -0.8525      2.00000
      7       0.6720      2.00000
      8       1.8299      2.00000
      9       2.7911      2.00000
     10       3.3104      2.00000
     11       4.1524      2.00000
     12       4.4429      2.00000
     13       4.7934      2.00000
     14       5.1448      2.00000
     15       6.8609      2.00000
     16       8.2483      2.00000
     17      16.0944      0.00000
     18      16.4127      0.00000
     19      16.9876      0.00000
     20      17.0660      0.00000
     21      18.6192      0.00000
     22      18.8252      0.00000
     23      20.6167      0.00000
     24      20.8613      0.00000

 k-point    22 :       0.4500    0.2500    0.1500
  band No.  band energies     occupation 
      1      -9.1063      2.00000
      2      -8.2134      2.00000
      3      -4.9755      2.00000
      4      -4.4839      2.00000
      5      -2.0604      2.00000
      6      -1.5922      2.00000
      7       1.4406      2.00000
      8       2.1851      2.00000
      9       2.3193      2.00000
     10       2.5526      2.00000
     11       4.5116      2.00000
     12       4.6890      2.00000
     13       5.1576      2.00000
     14       6.0095      2.00000
     15       6.2059      2.00000
     16       7.3575      2.00000
     17      16.3920      0.00000
     18      16.7064      0.00000
     19      17.6295      0.00000
     20      18.4026      0.00000
     21      19.5021      0.00000
     22      19.7129      0.00000
     23      20.1476      0.00000
     24      20.5479      0.00000

 k-point    23 :       0.3500    0.3500    0.1500
  band No.  band energies     occupation 
      1      -9.2877      2.00000
      2      -6.6650      2.00000
      3      -6.6650      2.00000
      4      -4.6474      2.00000
      5      -2.1919      2.00000
      6      -0.2877      2.00000
      7      -0.2877      2.00000
      8       2.2012      2.00000
      9       2.2355      2.00000
     10       3.7610      2.00000
     11       3.7610      2.00000
     12       5.4169      2.00000
     13       5.4169      2.00000
     14       5.4306      2.00000
     15       6.1324      2.00000
     16       8.1430      2.00000
     17      16.5502      0.00000
     18      17.3225      0.00000
     19      17.3225      0.00000
     20      17.7741      0.00000
     21      18.5455      0.00000
     22      19.0645      0.00000
     23      20.1476      0.00000
     24      20.1476      0.00000

 k-point    24 :       0.4500    0.3500    0.1500
  band No.  band energies     occupation 
      1      -8.5728      2.00000
      2      -7.6936      2.00000
      3      -6.0325      2.00000
      4      -5.3143      2.00000
      5      -1.8304      2.00000
      6      -1.1491      2.00000
      7       0.4166      2.00000
      8       1.2621      2.00000
      9       2.6899      2.00000
     10       3.2366      2.00000
     11       4.5605      2.00000
     12       5.3419      2.00000
     13       5.6344      2.00000
     14       5.6861      2.00000
     15       6.5702      2.00000
     16       7.5541      2.00000
     17      17.2992      0.00000
     18      17.6056      0.00000
     19      17.8449      0.00000
     20      18.3035      0.00000
     21      18.8070      0.00000
     22      19.2689      0.00000
     23      19.3736      0.00000
     24      20.1251      0.00000

 k-point    25 :       0.4500    0.4500    0.1500
  band No.  band energies     occupation 
      1      -7.8720      2.00000
      2      -7.0169      2.00000
      3      -7.0169      2.00000
      4      -6.2061      2.00000
      5      -1.2700      2.00000
      6      -0.5023      2.00000
      7      -0.5023      2.00000
      8       0.3107      2.00000
      9       3.2675      2.00000
     10       3.9062      2.00000
     11       3.9062      2.00000
     12       4.6150      2.00000
     13       6.3753      2.00000
     14       6.6559      2.00000
     15       6.6559      2.00000
     16       7.3311      2.00000
     17      17.4955      0.00000
     18      18.1665      0.00000
     19      18.1665      0.00000
     20      18.2998      0.00000
     21      18.8687      0.00000
     22      19.1642      0.00000
     23      19.1642      0.00000
     24      20.3090      0.00000

 k-point    26 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -10.0123      2.00000
      2      -5.6750      2.00000
      3      -5.6750      2.00000
      4      -5.6750      2.00000
      5      -0.9925      2.00000
      6      -0.9925      2.00000
      7      -0.9925      2.00000
      8       3.0698      2.00000
      9       3.0698      2.00000
     10       3.0698      2.00000
     11       3.2232      2.00000
     12       4.9380      2.00000
     13       4.9380      2.00000
     14       4.9380      2.00000
     15       8.0949      2.00000
     16       8.0949      2.00000
     17      15.9605      0.00000
     18      15.9605      0.00000
     19      15.9605      0.00000
     20      17.6852      0.00000
     21      17.6852      0.00000
     22      18.0817      0.00000
     23      21.3558      0.00000
     24      21.3558      0.00000

 k-point    27 :       0.3500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -9.4685      2.00000
      2      -6.8337      2.00000
      3      -5.2903      2.00000
      4      -5.2903      2.00000
      5      -1.8911      2.00000
      6      -1.8911      2.00000
      7      -0.4321      2.00000
      8       2.1218      2.00000
      9       3.3006      2.00000
     10       3.3006      2.00000
     11       4.5913      2.00000
     12       5.1269      2.00000
     13       5.1269      2.00000
     14       5.3933      2.00000
     15       7.3805      2.00000
     16       7.9253      2.00000
     17      16.3052      0.00000
     18      16.6745      0.00000
     19      16.6745      0.00000
     20      17.4328      0.00000
     21      18.5175      0.00000
     22      18.5570      0.00000
     23      21.3462      0.00000
     24      21.3478      0.00000

 k-point    28 :       0.4500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -8.7509      2.00000
      2      -7.8679      2.00000
      3      -4.9534      2.00000
      4      -4.9534      2.00000
      5      -2.5005      2.00000
      6      -2.5005      2.00000
      7       0.2759      2.00000
      8       1.1314      2.00000
      9       3.4768      2.00000
     10       3.4768      2.00000
     11       5.1327      2.00000
     12       5.1327      2.00000
     13       5.9738      2.00000
     14       6.0133      2.00000
     15       6.6509      2.00000
     16       7.1811      2.00000
     17      16.6980      0.00000
     18      17.0895      0.00000
     19      17.8152      0.00000
     20      17.8152      0.00000
     21      19.4610      0.00000
     22      19.4836      0.00000
     23      19.7983      0.00000
     24      19.7983      0.00000

 k-point    29 :       0.3500    0.3500    0.2500
  band No.  band energies     occupation 
      1      -8.9311      2.00000
      2      -6.3635      2.00000
      3      -6.3635      2.00000
      4      -5.1128      2.00000
      5      -2.6589      2.00000
      6      -1.4561      2.00000
      7      -1.4561      2.00000
      8       1.0147      2.00000
      9       3.7300      2.00000
     10       4.6648      2.00000
     11       4.6648      2.00000
     12       5.6786      2.00000
     13       5.6786      2.00000
     14       5.6823      2.00000
     15       7.0180      2.00000
     16       7.8391      2.00000
     17      16.8272      0.00000
     18      17.0287      0.00000
     19      17.0287      0.00000
     20      17.9174      0.00000
     21      18.4493      0.00000
     22      18.6467      0.00000
     23      20.3580      0.00000
     24      20.3580      0.00000

 k-point    30 :       0.4500    0.3500    0.2500
  band No.  band energies     occupation 
      1      -8.2243      2.00000
      2      -7.3604      2.00000
      3      -5.7985      2.00000
      4      -5.2820      2.00000
      5      -2.8014      2.00000
      6      -2.3003      2.00000
      7      -0.8012      2.00000
      8       0.0312      2.00000
      9       4.1361      2.00000
     10       4.4784      2.00000
     11       5.6528      2.00000
     12       5.8833      2.00000
     13       5.9221      2.00000
     14       6.3772      2.00000
     15       6.5373      2.00000
     16       7.3897      2.00000
     17      17.4236      0.00000
     18      17.5350      0.00000
     19      17.7854      0.00000
     20      18.0345      0.00000
     21      18.8366      0.00000
     22      19.1279      0.00000
     23      19.4152      0.00000
     24      19.4898      0.00000

 k-point    31 :       0.4500    0.4500    0.2500
  band No.  band energies     occupation 
      1      -7.5370      2.00000
      2      -6.7107      2.00000
      3      -6.7107      2.00000
      4      -5.9688      2.00000
      5      -2.4480      2.00000
      6      -1.7313      2.00000
      7      -1.7313      2.00000
      8      -0.9356      2.00000
      9       4.6901      2.00000
     10       5.2032      2.00000
     11       5.2032      2.00000
     12       5.8261      2.00000
     13       6.5181      2.00000
     14       6.7283      2.00000
     15       6.7283      2.00000
     16       7.2912      2.00000
     17      17.7171      0.00000
     18      18.2062      0.00000
     19      18.2062      0.00000
     20      18.3893      0.00000
     21      18.5647      0.00000
     22      18.8025      0.00000
     23      18.8025      0.00000
     24      19.5861      0.00000

 k-point    32 :       0.3500    0.3500    0.3500
  band No.  band energies     occupation 
      1      -8.4024      2.00000
      2      -5.9625      2.00000
      3      -5.9625      2.00000
      4      -5.9625      2.00000
      5      -2.4641      2.00000
      6      -2.4641      2.00000
      7      -2.4641      2.00000
      8      -0.1066      2.00000
      9       5.1842      2.00000
     10       5.1842      2.00000
     11       5.1842      2.00000
     12       6.0395      2.00000
     13       6.0395      2.00000
     14       6.0395      2.00000
     15       7.4264      2.00000
     16       7.4264      2.00000
     17      17.1990      0.00000
     18      17.1990      0.00000
     19      17.1990      0.00000
     20      18.2243      0.00000
     21      18.2243      0.00000
     22      18.5863      0.00000
     23      20.2528      0.00000
     24      20.2528      0.00000

 k-point    33 :       0.4500    0.3500    0.3500
  band No.  band energies     occupation 
      1      -7.7117      2.00000
      2      -6.8808      2.00000
      3      -5.6055      2.00000
      4      -5.6055      2.00000
      5      -3.1314      2.00000
      6      -3.1314      2.00000
      7      -1.8914      2.00000
      8      -1.0870      2.00000
      9       5.4013      2.00000
     10       5.4013      2.00000
     11       6.2832      2.00000
     12       6.2832      2.00000
     13       6.4054      2.00000
     14       6.4759      2.00000
     15       6.9542      2.00000
     16       7.2095      2.00000
     17      17.6046      0.00000
     18      17.8395      0.00000
     19      17.8395      0.00000
     20      17.9650      0.00000
     21      18.7262      0.00000
     22      18.9287      0.00000
     23      19.1836      0.00000
     24      19.1842      0.00000

 k-point    34 :       0.4500    0.4500    0.3500
  band No.  band energies     occupation 
      1      -7.0544      2.00000
      2      -6.3019      2.00000
      3      -6.3019      2.00000
      4      -5.7708      2.00000
      5      -3.2959      2.00000
      6      -2.7762      2.00000
      7      -2.7762      2.00000
      8      -2.0437      2.00000
      9       5.9286      2.00000
     10       6.2429      2.00000
     11       6.2429      2.00000
     12       6.7036      2.00000
     13       6.7178      2.00000
     14       6.8059      2.00000
     15       6.8059      2.00000
     16       7.2097      2.00000
     17      17.9870      0.00000
     18      18.1445      0.00000
     19      18.1445      0.00000
     20      18.3520      0.00000
     21      18.4270      0.00000
     22      18.7033      0.00000
     23      18.7034      0.00000
     24      18.9679      0.00000

 k-point    35 :       0.4500    0.4500    0.4500
  band No.  band energies     occupation 
      1      -6.4710      2.00000
      2      -5.9350      2.00000
      3      -5.9350      2.00000
      4      -5.9350      2.00000
      5      -3.4658      2.00000
      6      -3.4658      2.00000
      7      -3.4658      2.00000
      8      -2.9404      2.00000
      9       6.7890      2.00000
     10       6.7890      2.00000
     11       6.7890      2.00000
     12       6.9008      2.00000
     13       6.9008      2.00000
     14       6.9008      2.00000
     15       7.0773      2.00000
     16       7.0773      2.00000
     17      18.2197      0.00000
     18      18.2197      0.00000
     19      18.2197      0.00000
     20      18.3452      0.00000
     21      18.3452      0.00000
     22      18.5886      0.00000
     23      18.5886      0.00000
     24      18.5893      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
  9.426  12.517  -0.000   0.000  -0.000   0.000  -0.000   0.000
 12.517  16.621  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -3.654  -0.000  -0.000   7.157   0.000   0.000
  0.000   0.000  -0.000  -3.654   0.000   0.000   7.157  -0.000
 -0.000  -0.000  -0.000   0.000  -3.654   0.000  -0.000   7.157
  0.000   0.000   7.157   0.000   0.000 -16.112  -0.000  -0.000
 -0.000  -0.000   0.000   7.157  -0.000  -0.000 -16.112   0.000
  0.000   0.000   0.000  -0.000   7.157  -0.000   0.000 -16.112
 total augmentation occupancy for first ion, spin component:           1
  7.536  -3.341   0.000   0.000   0.000   0.000   0.000   0.000
 -3.341   1.566   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   1.575  -0.000   0.000   0.130   0.000  -0.000
  0.000   0.000   0.000   1.575  -0.000  -0.000   0.130  -0.000
  0.000   0.000   0.000  -0.000   1.575  -0.000  -0.000   0.130
  0.000  -0.000   0.130  -0.000   0.000   0.012   0.000  -0.000
  0.000  -0.000   0.000   0.130  -0.000   0.000   0.012   0.000
  0.000   0.000  -0.000  -0.000   0.130   0.000  -0.000   0.012


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


    CHARGE:  cpu time      0.0119: real time      0.0120
    FORLOC:  cpu time      0.0004: real time      0.0004
    FORNL :  cpu time      0.0249: real time      0.0249
    STRESS:  cpu time      0.0811: real time      0.0813
    FORCOR:  cpu time      0.0033: real time      0.0033
    FORHAR:  cpu time      0.0008: real time      0.0008
    MIXING:  cpu time      0.0002: real time      0.0002
    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   116.87182   116.87182   116.87182
  Ewald    -465.29257  -465.29257  -465.29257     0.00000    -0.00000     0.00000
  Hartree    35.04358    35.04358    35.04358    -0.00000    -0.00000    -0.00000
  E(xc)    -121.99460  -121.99460  -121.99460     0.00000     0.00000     0.00000
  Local     -43.44229   -43.44229   -43.44229     0.00000     0.00000     0.00000
  n-local   -28.90342   -29.66157   -29.12931     0.69158     0.84691     0.44456
  augment    -2.93429    -2.93429    -2.93429     0.00000    -0.00000    -0.00000
  Kinetic   501.56703   517.54678   519.17450    -4.97850    -6.88329    -3.76954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.78298     1.78298     1.78298    -0.00000    -0.00000    -0.00000
  in kB      63.50336    63.50336    63.50336    -0.00000    -0.00000    -0.00000
  external pressure =       63.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       44.98
      direct lattice vectors                 reciprocal lattice vectors
     3.556478000  0.000000000  0.000000000     0.281177052  0.000000000  0.000000000
     0.000000000  3.556478000  0.000000000     0.000000000  0.281177052  0.000000000
     0.000000000  0.000000000  3.556478000     0.000000000  0.000000000  0.281177052

  length of vectors
     3.556478000  3.556478000  3.556478000     0.281177052  0.281177052  0.281177052


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.330E-13 -.292E-14 0.170E-13   -.177E-13 -.724E-14 0.547E-14   -.221E-16 -.386E-16 -.222E-16   -.296E-14 0.537E-14 0.286E-14
   0.291E-14 -.210E-12 0.378E-12   -.129E-13 -.750E-14 0.725E-14   0.950E-17 0.387E-16 0.193E-16   -.984E-14 -.572E-14 -.145E-14
   0.332E-13 0.199E-13 0.405E-13   -.502E-14 0.888E-15 0.136E-13   -.200E-16 -.250E-16 -.287E-16   -.275E-14 0.652E-14 -.886E-15
   0.268E-14 -.501E-12 0.759E-12   0.131E-14 0.882E-15 0.122E-13   0.287E-16 0.230E-16 0.289E-16   -.989E-14 -.910E-15 -.327E-14
   0.565E-13 -.612E-14 0.764E-12   0.266E-14 -.888E-15 -.118E-13   -.894E-17 -.231E-16 -.193E-16   0.355E-14 0.481E-14 -.156E-14
   -.323E-13 0.188E-12 0.240E-13   -.270E-14 0.219E-15 -.132E-13   0.220E-16 0.213E-16 0.190E-16   0.944E-14 -.534E-14 -.421E-14
   0.564E-13 0.367E-12 0.363E-12   0.154E-13 0.724E-14 -.724E-14   -.118E-17 -.856E-17 -.217E-16   0.321E-14 0.508E-14 0.265E-14
   -.240E-13 0.211E-12 0.376E-13   0.102E-13 0.727E-14 -.564E-14   0.216E-16 0.825E-17 0.249E-16   0.894E-14 -.170E-14 -.228E-14
 -----------------------------------------------------------------------------------------------
   0.128E-12 0.657E-13 0.238E-11   -.882E-14 0.873E-15 0.569E-15   0.295E-16 -.397E-17 0.142E-18   -.304E-15 0.810E-14 -.814E-14


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      2.66736      0.88912      2.66736        -0.000000     -0.000000     -0.000000
      0.00000      1.77824      1.77824         0.000000     -0.000000      0.000000
      2.66736      2.66736      0.88912        -0.000000      0.000000     -0.000000
      1.77824      0.00000      1.77824         0.000000      0.000000     -0.000000
      0.88912      0.88912      0.88912        -0.000000     -0.000000      0.000000
      1.77824      1.77824      0.00000         0.000000      0.000000      0.000000
      0.88912      2.66736      2.66736        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -72.72982205 eV

  energy  without entropy=      -72.72982205  energy(sigma->0) =      -72.72982205



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


    POTLOK:  cpu time      0.0045: real time      0.0045


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


 stress matrix after NEB project (eV)
      1.78298     -0.00000     -0.00000
     -0.00000      1.78298      0.00000
      0.00000     -0.00000      1.78298
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    3.088212    1.782980
     LOOP+:  cpu time      2.4898: real time      2.4944
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    32610. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        724. kBytes
   fftplans                                :        471. kBytes
   grid                                    :        684. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        725. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.225
                            User time (sec):        2.989
                          System time (sec):        0.236
                         Elapsed time (sec):        3.362
  
                   Maximum memory used (kb):       60928.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         4606
                          Major page faults:            1
                 Voluntary context switches:         1120
