 vasp.6.5.1 10Mar25 (build Nov 16 2025 23:53:09) complex                         
 executed on             LinuxGNU date 2025.12.15  16:10:16
 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; Created by Multiwfn
  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; Created by Multiwfn
  positions in direct lattice
  No initial velocities read in



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 1.40   2 1.40   2 1.40
   2  0.667  0.333  0.000-   1 1.40   1 1.40   1 1.40
   3  0.998  0.005  0.500-   4 1.40   4 1.40   4 1.40
   4  0.332  0.672  0.500-   3 1.40   3 1.40   3 1.40

  LATTYP: Found a hexagonal cell.
 ALAT       =     2.4272960000
 C/A-ratio  =     2.8014712668
  
  Lattice vectors:
  
 A1 = (   2.4272960000,   0.0000000000,   0.0000000000)
 A2 = (  -1.2136480000,   2.1021000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   6.8000000000)


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2h.


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      34.6964

  direct lattice vectors                    reciprocal lattice vectors
     2.427296000  0.000000000  0.000000000     0.411981069  0.237857381 -0.000000000
    -1.213648000  2.102100000  0.000000000     0.000000000  0.475714761  0.000000000
     0.000000000  0.000000000  6.800000000     0.000000000 -0.000000000  0.147058824

  length of vectors
     2.427296000  2.427296001  6.800000000     0.475714762  0.475714761  0.147058824

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.666666670  0.333333330  0.000000000
     0.998439350  0.005258270  0.500000000
     0.331772690  0.671924940  0.500000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4

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



 KPOINTS: C                                       

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    7    7    4

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.058854438  0.033979626 -0.000000000     0.142857143  0.000000000  0.000000000
     0.000000000  0.067959252  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000 -0.000000000  0.036764706     0.000000000  0.000000000  0.250000000

  Length of vectors
     0.067959252  0.067959252  0.036764706

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.500000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     50 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.125000      2.000000
  0.142857  0.000000  0.125000      4.000000
  0.000000  0.142857  0.125000      4.000000
 -0.142857  0.142857  0.125000      4.000000
  0.285714  0.000000  0.125000      4.000000
  0.000000  0.285714  0.125000      4.000000
 -0.285714  0.285714  0.125000      4.000000
  0.428571  0.000000  0.125000      4.000000
  0.000000  0.428571  0.125000      4.000000
 -0.428571  0.428571  0.125000      4.000000
  0.142857  0.142857  0.125000      4.000000
 -0.142857  0.285714  0.125000      4.000000
 -0.285714  0.142857  0.125000      4.000000
  0.285714  0.142857  0.125000      4.000000
 -0.142857  0.428571  0.125000      4.000000
 -0.428571  0.285714  0.125000      4.000000
 -0.285714  0.428571 -0.125000      4.000000
  0.142857  0.285714 -0.125000      4.000000
  0.428571 -0.142857 -0.125000      4.000000
  0.428571  0.142857  0.125000      4.000000
 -0.142857 -0.428571  0.125000      4.000000
  0.428571  0.428571  0.125000      4.000000
  0.285714  0.285714  0.125000      4.000000
 -0.285714 -0.428571  0.125000      4.000000
  0.428571  0.285714  0.125000      4.000000
  0.000000  0.000000  0.375000      2.000000
  0.142857  0.000000  0.375000      4.000000
  0.000000  0.142857  0.375000      4.000000
 -0.142857  0.142857  0.375000      4.000000
  0.285714  0.000000  0.375000      4.000000
  0.000000  0.285714  0.375000      4.000000
 -0.285714  0.285714  0.375000      4.000000
  0.428571  0.000000  0.375000      4.000000
  0.000000  0.428571  0.375000      4.000000
 -0.428571  0.428571  0.375000      4.000000
  0.142857  0.142857  0.375000      4.000000
 -0.142857  0.285714  0.375000      4.000000
 -0.285714  0.142857  0.375000      4.000000
  0.285714  0.142857  0.375000      4.000000
 -0.142857  0.428571  0.375000      4.000000
 -0.428571  0.285714  0.375000      4.000000
 -0.285714  0.428571 -0.375000      4.000000
  0.142857  0.285714 -0.375000      4.000000
  0.428571 -0.142857 -0.375000      4.000000
  0.428571  0.142857  0.375000      4.000000
 -0.142857 -0.428571  0.375000      4.000000
  0.428571  0.428571  0.375000      4.000000
  0.285714  0.285714  0.375000      4.000000
 -0.285714 -0.428571  0.375000      4.000000
  0.428571  0.285714  0.375000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.018382      2.000000
  0.058854  0.033980  0.018382      4.000000
  0.000000  0.067959  0.018382      4.000000
 -0.058854  0.033980  0.018382      4.000000
  0.117709  0.067959  0.018382      4.000000
  0.000000  0.135919  0.018382      4.000000
 -0.117709  0.067959  0.018382      4.000000
  0.176563  0.101939  0.018382      4.000000
  0.000000  0.203878  0.018382      4.000000
 -0.176563  0.101939  0.018382      4.000000
  0.058854  0.101939  0.018382      4.000000
 -0.058854  0.101939  0.018382      4.000000
 -0.117709  0.000000  0.018382      4.000000
  0.117709  0.135919  0.018382      4.000000
 -0.058854  0.169898  0.018382      4.000000
 -0.176563  0.033980  0.018382      4.000000
 -0.117709  0.135919 -0.018382      4.000000
  0.058854  0.169898 -0.018382      4.000000
  0.176563  0.033980 -0.018382      4.000000
  0.176563  0.169898  0.018382      4.000000
 -0.058854 -0.237857  0.018382      4.000000
  0.176563  0.305817  0.018382      4.000000
  0.117709  0.203878  0.018382      4.000000
 -0.117709 -0.271837  0.018382      4.000000
  0.176563  0.237857  0.018382      4.000000
  0.000000  0.000000  0.055147      2.000000
  0.058854  0.033980  0.055147      4.000000
  0.000000  0.067959  0.055147      4.000000
 -0.058854  0.033980  0.055147      4.000000
  0.117709  0.067959  0.055147      4.000000
  0.000000  0.135919  0.055147      4.000000
 -0.117709  0.067959  0.055147      4.000000
  0.176563  0.101939  0.055147      4.000000
  0.000000  0.203878  0.055147      4.000000
 -0.176563  0.101939  0.055147      4.000000
  0.058854  0.101939  0.055147      4.000000
 -0.058854  0.101939  0.055147      4.000000
 -0.117709  0.000000  0.055147      4.000000
  0.117709  0.135919  0.055147      4.000000
 -0.058854  0.169898  0.055147      4.000000
 -0.176563  0.033980  0.055147      4.000000
 -0.117709  0.135919 -0.055147      4.000000
  0.058854  0.169898 -0.055147      4.000000
  0.176563  0.033980 -0.055147      4.000000
  0.176563  0.169898  0.055147      4.000000
 -0.058854 -0.237857  0.055147      4.000000
  0.176563  0.305817  0.055147      4.000000
  0.117709  0.203878  0.055147      4.000000
 -0.117709 -0.271837  0.055147      4.000000
  0.176563  0.237857  0.055147      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     50   k-points in BZ     NKDIM =     50   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  17496
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6149
   dimension x,y,z NGX =    18 NGY =   18 NGZ =   54
   dimension x,y,z NGXF=    36 NGYF=   36 NGZF=  108
   support grid    NGXF=    36 NGYF=   36 NGZF=  108
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  12.33, 12.33, 13.20 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.66, 24.66, 26.40 a.u.

 SYSTEM =  opt                                     
 POSCAR =  C; Created by Multiwfn                  

 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.   4.51  4.51 12.64*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=  -0.135E-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 =      16.0000    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 =  0.21E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       8.67        58.54
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.264794  2.390114 21.765294  1.599704
  Thomas-Fermi vector in A             =   2.398081

 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            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      520.00
  volume of cell :       34.70
      direct lattice vectors                 reciprocal lattice vectors
     2.427296000  0.000000000  0.000000000     0.411981069  0.237857381 -0.000000000
    -1.213648000  2.102100000  0.000000000     0.000000000  0.475714761  0.000000000
     0.000000000  0.000000000  6.800000000     0.000000000 -0.000000000  0.147058824

  length of vectors
     2.427296000  2.427296001  6.800000000     0.475714762  0.475714761  0.147058824



 k-points in units of 2pi/SCALE and weight: C                                       
   0.00000000  0.00000000  0.01838235       0.010
   0.05885444  0.03397963  0.01838235       0.020
   0.00000000  0.06795925  0.01838235       0.020
  -0.05885444  0.03397963  0.01838235       0.020
   0.11770888  0.06795925  0.01838235       0.020
   0.00000000  0.13591850  0.01838235       0.020
  -0.11770888  0.06795925  0.01838235       0.020
   0.17656332  0.10193888  0.01838235       0.020
   0.00000000  0.20387775  0.01838235       0.020
  -0.17656332  0.10193888  0.01838235       0.020
   0.05885444  0.10193888  0.01838235       0.020
  -0.05885444  0.10193888  0.01838235       0.020
  -0.11770888  0.00000000  0.01838235       0.020
   0.11770888  0.13591850  0.01838235       0.020
  -0.05885444  0.16989813  0.01838235       0.020
  -0.17656332  0.03397963  0.01838235       0.020
  -0.11770888  0.13591850 -0.01838235       0.020
   0.05885444  0.16989813 -0.01838235       0.020
   0.17656332  0.03397963 -0.01838235       0.020
   0.17656332  0.16989813  0.01838235       0.020
  -0.05885444 -0.23785738  0.01838235       0.020
   0.17656332  0.30581663  0.01838235       0.020
   0.11770888  0.20387775  0.01838235       0.020
  -0.11770888 -0.27183701  0.01838235       0.020
   0.17656332  0.23785738  0.01838235       0.020
   0.00000000  0.00000000  0.05514706       0.010
   0.05885444  0.03397963  0.05514706       0.020
   0.00000000  0.06795925  0.05514706       0.020
  -0.05885444  0.03397963  0.05514706       0.020
   0.11770888  0.06795925  0.05514706       0.020
   0.00000000  0.13591850  0.05514706       0.020
  -0.11770888  0.06795925  0.05514706       0.020
   0.17656332  0.10193888  0.05514706       0.020
   0.00000000  0.20387775  0.05514706       0.020
  -0.17656332  0.10193888  0.05514706       0.020
   0.05885444  0.10193888  0.05514706       0.020
  -0.05885444  0.10193888  0.05514706       0.020
  -0.11770888  0.00000000  0.05514706       0.020
   0.11770888  0.13591850  0.05514706       0.020
  -0.05885444  0.16989813  0.05514706       0.020
  -0.17656332  0.03397963  0.05514706       0.020
  -0.11770888  0.13591850 -0.05514706       0.020
   0.05885444  0.16989813 -0.05514706       0.020
   0.17656332  0.03397963 -0.05514706       0.020
   0.17656332  0.16989813  0.05514706       0.020
  -0.05885444 -0.23785738  0.05514706       0.020
   0.17656332  0.30581663  0.05514706       0.020
   0.11770888  0.20387775  0.05514706       0.020
  -0.11770888 -0.27183701  0.05514706       0.020
   0.17656332  0.23785738  0.05514706       0.020

 k-points in reciprocal lattice and weights: C                                       
   0.00000000  0.00000000  0.12500000       0.010
   0.14285714  0.00000000  0.12500000       0.020
   0.00000000  0.14285714  0.12500000       0.020
  -0.14285714  0.14285714  0.12500000       0.020
   0.28571429  0.00000000  0.12500000       0.020
   0.00000000  0.28571429  0.12500000       0.020
  -0.28571429  0.28571429  0.12500000       0.020
   0.42857143  0.00000000  0.12500000       0.020
   0.00000000  0.42857143  0.12500000       0.020
  -0.42857143  0.42857143  0.12500000       0.020
   0.14285714  0.14285714  0.12500000       0.020
  -0.14285714  0.28571429  0.12500000       0.020
  -0.28571429  0.14285714  0.12500000       0.020
   0.28571429  0.14285714  0.12500000       0.020
  -0.14285714  0.42857143  0.12500000       0.020
  -0.42857143  0.28571429  0.12500000       0.020
  -0.28571429  0.42857143 -0.12500000       0.020
   0.14285714  0.28571429 -0.12500000       0.020
   0.42857143 -0.14285714 -0.12500000       0.020
   0.42857143  0.14285714  0.12500000       0.020
  -0.14285714 -0.42857143  0.12500000       0.020
   0.42857143  0.42857143  0.12500000       0.020
   0.28571429  0.28571429  0.12500000       0.020
  -0.28571429 -0.42857143  0.12500000       0.020
   0.42857143  0.28571429  0.12500000       0.020
   0.00000000  0.00000000  0.37500000       0.010
   0.14285714  0.00000000  0.37500000       0.020
   0.00000000  0.14285714  0.37500000       0.020
  -0.14285714  0.14285714  0.37500000       0.020
   0.28571429  0.00000000  0.37500000       0.020
   0.00000000  0.28571429  0.37500000       0.020
  -0.28571429  0.28571429  0.37500000       0.020
   0.42857143  0.00000000  0.37500000       0.020
   0.00000000  0.42857143  0.37500000       0.020
  -0.42857143  0.42857143  0.37500000       0.020
   0.14285714  0.14285714  0.37500000       0.020
  -0.14285714  0.28571429  0.37500000       0.020
  -0.28571429  0.14285714  0.37500000       0.020
   0.28571429  0.14285714  0.37500000       0.020
  -0.14285714  0.42857143  0.37500000       0.020
  -0.42857143  0.28571429  0.37500000       0.020
  -0.28571429  0.42857143 -0.37500000       0.020
   0.14285714  0.28571429 -0.37500000       0.020
   0.42857143 -0.14285714 -0.37500000       0.020
   0.42857143  0.14285714  0.37500000       0.020
  -0.14285714 -0.42857143  0.37500000       0.020
   0.42857143  0.42857143  0.37500000       0.020
   0.28571429  0.28571429  0.37500000       0.020
  -0.28571429 -0.42857143  0.37500000       0.020
   0.42857143  0.28571429  0.37500000       0.020

 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.66666667  0.33333333  0.00000000
   0.99843935  0.00525827  0.50000000
   0.33177269  0.67192494  0.50000000

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.21364801  0.70069999  0.00000000
   2.41712615  0.01105341  3.40000000
  -0.01016984  1.41245342  3.40000000



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


 k-point     1 :   0.0000 0.0000 0.1250  plane waves:     949
 k-point     2 :   0.1429 0.0000 0.1250  plane waves:     948
 k-point     3 :   0.0000 0.1429 0.1250  plane waves:     948
 k-point     4 :  -0.1429 0.1429 0.1250  plane waves:     948
 k-point     5 :   0.2857 0.0000 0.1250  plane waves:     945
 k-point     6 :   0.0000 0.2857 0.1250  plane waves:     945
 k-point     7 :  -0.2857 0.2857 0.1250  plane waves:     945
 k-point     8 :   0.4286 0.0000 0.1250  plane waves:     930
 k-point     9 :   0.0000 0.4286 0.1250  plane waves:     930
 k-point    10 :  -0.4286 0.4286 0.1250  plane waves:     930
 k-point    11 :   0.1429 0.1429 0.1250  plane waves:     947
 k-point    12 :  -0.1429 0.2857 0.1250  plane waves:     947
 k-point    13 :  -0.2857 0.1429 0.1250  plane waves:     947
 k-point    14 :   0.2857 0.1429 0.1250  plane waves:     925
 k-point    15 :  -0.1429 0.4286 0.1250  plane waves:     925
 k-point    16 :  -0.4286 0.2857 0.1250  plane waves:     925
 k-point    17 :  -0.2857 0.4286-0.1250  plane waves:     925
 k-point    18 :   0.1429 0.2857-0.1250  plane waves:     925
 k-point    19 :   0.4286-0.1429-0.1250  plane waves:     925
 k-point    20 :   0.4286 0.1429 0.1250  plane waves:     929
 k-point    21 :  -0.1429-0.4286 0.1250  plane waves:     929
 k-point    22 :   0.4286 0.4286 0.1250  plane waves:     929
 k-point    23 :   0.2857 0.2857 0.1250  plane waves:     919
 k-point    24 :  -0.2857-0.4286 0.1250  plane waves:     919
 k-point    25 :   0.4286 0.2857 0.1250  plane waves:     919
 k-point    26 :   0.0000 0.0000 0.3750  plane waves:     938
 k-point    27 :   0.1429 0.0000 0.3750  plane waves:     944
 k-point    28 :   0.0000 0.1429 0.3750  plane waves:     944
 k-point    29 :  -0.1429 0.1429 0.3750  plane waves:     944
 k-point    30 :   0.2857 0.0000 0.3750  plane waves:     944
 k-point    31 :   0.0000 0.2857 0.3750  plane waves:     944
 k-point    32 :  -0.2857 0.2857 0.3750  plane waves:     944
 k-point    33 :   0.4286 0.0000 0.3750  plane waves:     924
 k-point    34 :   0.0000 0.4286 0.3750  plane waves:     924
 k-point    35 :  -0.4286 0.4286 0.3750  plane waves:     924
 k-point    36 :   0.1429 0.1429 0.3750  plane waves:     943
 k-point    37 :  -0.1429 0.2857 0.3750  plane waves:     943
 k-point    38 :  -0.2857 0.1429 0.3750  plane waves:     943
 k-point    39 :   0.2857 0.1429 0.3750  plane waves:     932
 k-point    40 :  -0.1429 0.4286 0.3750  plane waves:     932
 k-point    41 :  -0.4286 0.2857 0.3750  plane waves:     932
 k-point    42 :  -0.2857 0.4286-0.3750  plane waves:     932
 k-point    43 :   0.1429 0.2857-0.3750  plane waves:     932
 k-point    44 :   0.4286-0.1429-0.3750  plane waves:     932
 k-point    45 :   0.4286 0.1429 0.3750  plane waves:     925
 k-point    46 :  -0.1429-0.4286 0.3750  plane waves:     925
 k-point    47 :   0.4286 0.4286 0.3750  plane waves:     925
 k-point    48 :   0.2857 0.2857 0.3750  plane waves:     932
 k-point    49 :  -0.2857-0.4286 0.3750  plane waves:     932
 k-point    50 :   0.4286 0.2857 0.3750  plane waves:     932

 maximum and minimum number of plane-waves per node :       247      212

 maximum number of plane-waves:       949
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=   12
   IXMIN=   -4   IYMIN=   -4   IZMIN=  -13


 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    32181. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        802. kBytes
   fftplans                                :        391. kBytes
   grid                                    :        573. kBytes
   one-center                              :          3. kBytes
   wavefun                                 :        412. kBytes

     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 25
  (NGX  = 36   NGY  = 36   NGZ  =108)
  gives a total of   2025 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      16.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          367 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.543
 Maximum number of real-space cells   4x   4x   2
 Maximum number of reciprocal cells   2x   2x   5

    FEWALD:  cpu time      0.0006: real time      0.0006


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




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


    POTLOK:  cpu time      0.0037: real time      0.0037
    SETDIJ:  cpu time      0.0007: real time      0.0007
     EDDAV:  cpu time      0.0834: real time      0.0836
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0881: real time      0.0883

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.3364274E+02  (-0.9139856E+03)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -157.19823020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.40811301
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00077992
  eigenvalues    EBANDS =       -37.18733843
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        33.64273983 eV

  energy without entropy =       33.64351976  energy(sigma->0) =       33.64312979


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




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


     EDDAV:  cpu time      0.1318: real time      0.1321
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1319: real time      0.1322

 eigenvalue-minimisations  :  1836
 total energy-change (2. order) :-0.7198390E+02  (-0.7060946E+02)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -157.19823020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.40811301
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.17201620
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -38.34115801 eV

  energy without entropy =      -38.34115801  energy(sigma->0) =      -38.34115801


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




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


     EDDAV:  cpu time      0.1278: real time      0.1280
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1279: real time      0.1282

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1196316E+01  (-0.1196316E+01)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -157.19823020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.40811301
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.36833219
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.53747401 eV

  energy without entropy =      -39.53747401  energy(sigma->0) =      -39.53747401


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




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


     EDDAV:  cpu time      0.1470: real time      0.1473
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1471: real time      0.1474

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.4592359E-02  (-0.4592359E-02)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -157.19823020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.40811301
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.37292455
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.54206637 eV

  energy without entropy =      -39.54206637  energy(sigma->0) =      -39.54206637


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




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


     EDDAV:  cpu time      0.1276: real time      0.1279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0047: real time      0.0047
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1325: real time      0.1327

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.2009678E-05  (-0.2009674E-05)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4439216 magnetization 

 Broyden mixing:
  rms(total) = 0.94752E+00    rms(broyden)= 0.94741E+00
  rms(prec ) = 0.14038E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -157.19823020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.40811301
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.37292656
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.54206838 eV

  energy without entropy =      -39.54206838  energy(sigma->0) =      -39.54206838


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0007: real time      0.0007
     EDDAV:  cpu time      0.1644: real time      0.1649
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1749: real time      0.1754

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) : 0.2086593E+01  (-0.2221586E+00)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4214425 magnetization 

 Broyden mixing:
  rms(total) = 0.55784E+00    rms(broyden)= 0.55783E+00
  rms(prec ) = 0.76821E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1706
  2.1706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -175.11060105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.47984025
  PAW double counting   =       825.06697816     -827.67514479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.11514643
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.45547525 eV

  energy without entropy =      -37.45547525  energy(sigma->0) =      -37.45547525


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.1386: real time      0.1391
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0049: real time      0.0049
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1477: real time      0.1482

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.6648084E+00  (-0.2416207E+00)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3984333 magnetization 

 Broyden mixing:
  rms(total) = 0.15028E+00    rms(broyden)= 0.15024E+00
  rms(prec ) = 0.15951E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1397
  2.0287  2.2508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.53197892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.74892672
  PAW double counting   =      1564.30517789    -1567.18753240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -71.02385876
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.79066686 eV

  energy without entropy =      -36.79066686  energy(sigma->0) =      -36.79066686


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




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


    POTLOK:  cpu time      0.0032: real time      0.0032
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.1109: real time      0.1112
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0045: real time      0.0045
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1196: real time      0.1199

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.4887689E-02  (-0.2786425E-02)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3989164 magnetization 

 Broyden mixing:
  rms(total) = 0.97689E-02    rms(broyden)= 0.97556E-02
  rms(prec ) = 0.14737E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7775
  0.9963  2.3669  1.9694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -194.89762725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.72338868
  PAW double counting   =      1784.91010465    -1787.70006684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -71.72995240
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.79555454 eV

  energy without entropy =      -36.79555454  energy(sigma->0) =      -36.79555454


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0007: real time      0.0007
     EDDAV:  cpu time      0.1523: real time      0.1526
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0044: real time      0.0045
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1611: real time      0.1614

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.2711388E-03  (-0.4996888E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3987748 magnetization 

 Broyden mixing:
  rms(total) = 0.53805E-02    rms(broyden)= 0.53795E-02
  rms(prec ) = 0.73523E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0830
  0.9827  2.6876  2.6876  1.9739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.18439383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.74310854
  PAW double counting   =      1800.66702735    -1803.45595034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -71.46421602
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.79582568 eV

  energy without entropy =      -36.79582568  energy(sigma->0) =      -36.79582568


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




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


    POTLOK:  cpu time      0.0031: real time      0.0031
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.1350: real time      0.1354
       DOS:  cpu time      0.0001: real time      0.0002
    CHARGE:  cpu time      0.0045: real time      0.0045
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1435: real time      0.1439

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2366666E-03  (-0.2587970E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3987191 magnetization 

 Broyden mixing:
  rms(total) = 0.25755E-02    rms(broyden)= 0.25754E-02
  rms(prec ) = 0.27189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8412
  2.8183  2.4034  1.9104  0.9857  1.0883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.35173894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.75542149
  PAW double counting   =      1793.09488624    -1795.88257907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -71.31065069
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.79606235 eV

  energy without entropy =      -36.79606235  energy(sigma->0) =      -36.79606235


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0007: real time      0.0007
     EDDAV:  cpu time      0.1514: real time      0.1517
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0045: real time      0.0045
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1602: real time      0.1605

 eigenvalue-minimisations  :  1980
 total energy-change (2. order) :-0.1273027E-05  (-0.6844211E-06)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3987446 magnetization 

 Broyden mixing:
  rms(total) = 0.26122E-03    rms(broyden)= 0.26120E-03
  rms(prec ) = 0.38537E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8938
  2.8845  2.5422  2.0062  1.8764  1.0050  1.0482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.33748281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.75471707
  PAW double counting   =      1797.14270401    -1799.92883780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -71.32576271
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.79606362 eV

  energy without entropy =      -36.79606362  energy(sigma->0) =      -36.79606362


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.1130: real time      0.1132
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1171: real time      0.1173

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.6940959E-06  (-0.8343642E-07)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3987446 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.34703813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.75520514
  PAW double counting   =      1796.47289895    -1799.25933085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -71.31639805
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.79606432 eV

  energy without entropy =      -36.79606432  energy(sigma->0) =      -36.79606432


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -50.5020       2 -50.4776       3 -50.5020       4 -50.4776



 E-fermi :   4.0649     XC(G=0): -10.3220     alpha+bet :-11.5543

 val. band max:        3.7738076157   @ k =   0.2857   0.2857   0.1250
 cond. band min:       6.1220321629   @ k =   0.4286   0.2857   0.1250
 fundamental gap:      2.3482245473
 Fermi energy:         4.0649183102

 k-point     1 :       0.0000    0.0000    0.1250
  band No.  band energies     occupation 
      1     -15.1582      2.00000
      2     -14.9140      2.00000
      3      -3.8690      2.00000
      4      -2.2072      2.00000
      5       1.8544      2.00000
      6       1.8549      2.00000
      7       1.8679      2.00000
      8       1.8685      2.00000
      9       9.0201      0.00000
     10      13.4806      0.00000
     11      13.4837      0.00000
     12      13.5227      0.00000

 k-point     2 :       0.1429    0.0000    0.1250
  band No.  band energies     occupation 
      1     -14.6593      2.00000
      2     -14.4225      2.00000
      3      -3.2602      2.00000
      4      -1.6314      2.00000
      5       0.0494      2.00000
      6       0.0912      2.00000
      7       0.9220      2.00000
      8       0.9501      2.00000
      9       9.6264      0.00000
     10      13.5296      0.00000
     11      13.6635      0.00000
     12      14.9677      0.00000

 k-point     3 :       0.0000    0.1429    0.1250
  band No.  band energies     occupation 
      1     -14.6593      2.00000
      2     -14.4225      2.00000
      3      -3.2602      2.00000
      4      -1.6313      2.00000
      5       0.0494      2.00000
      6       0.0911      2.00000
      7       0.9220      2.00000
      8       0.9501      2.00000
      9       9.6264      0.00000
     10      13.5297      0.00000
     11      13.6635      0.00000
     12      14.9658      0.00000

 k-point     4 :      -0.1429    0.1429    0.1250
  band No.  band energies     occupation 
      1     -14.6593      2.00000
      2     -14.4225      2.00000
      3      -3.2601      2.00000
      4      -1.6314      2.00000
      5       0.0493      2.00000
      6       0.0913      2.00000
      7       0.9221      2.00000
      8       0.9500      2.00000
      9       9.6264      0.00000
     10      13.5295      0.00000
     11      13.6637      0.00000
     12      14.9694      0.00000

 k-point     5 :       0.2857    0.0000    0.1250
  band No.  band energies     occupation 
      1     -13.1791      2.00000
      2     -12.9644      2.00000
      3      -3.6474      2.00000
      4      -3.5580      2.00000
      5      -1.4801      2.00000
      6      -0.6184      2.00000
      7      -0.5807      2.00000
      8       0.0279      2.00000
      9      11.0143      0.00000
     10      11.4606      0.00000
     11      11.6898      0.00000
     12      13.0746      0.00000

 k-point     6 :       0.0000    0.2857    0.1250
  band No.  band energies     occupation 
      1     -13.1791      2.00000
      2     -12.9644      2.00000
      3      -3.6473      2.00000
      4      -3.5581      2.00000
      5      -1.4803      2.00000
      6      -0.6184      2.00000
      7      -0.5807      2.00000
      8       0.0280      2.00000
      9      11.0144      0.00000
     10      11.4600      0.00000
     11      11.6899      0.00000
     12      13.0743      0.00000

 k-point     7 :      -0.2857    0.2857    0.1250
  band No.  band energies     occupation 
      1     -13.1791      2.00000
      2     -12.9644      2.00000
      3      -3.6474      2.00000
      4      -3.5580      2.00000
      5      -1.4799      2.00000
      6      -0.6184      2.00000
      7      -0.5807      2.00000
      8       0.0275      2.00000
      9      11.0138      0.00000
     10      11.4620      0.00000
     11      11.6895      0.00000
     12      13.0752      0.00000

 k-point     8 :       0.4286    0.0000    0.1250
  band No.  band energies     occupation 
      1     -10.7937      2.00000
      2     -10.6157      2.00000
      3      -7.4201      2.00000
      4      -7.2874      2.00000
      5      -1.5655      2.00000
      6      -1.5245      2.00000
      7       1.1600      2.00000
      8       2.2460      2.00000
      9       7.0625      0.00000
     10       7.9092      0.00000
     11      12.6039      0.00000
     12      12.9142      0.00000

 k-point     9 :       0.0000    0.4286    0.1250
  band No.  band energies     occupation 
      1     -10.7937      2.00000
      2     -10.6157      2.00000
      3      -7.4201      2.00000
      4      -7.2874      2.00000
      5      -1.5656      2.00000
      6      -1.5245      2.00000
      7       1.1587      2.00000
      8       2.2480      2.00000
      9       7.0593      0.00000
     10       7.9114      0.00000
     11      12.6039      0.00000
     12      12.9141      0.00000

 k-point    10 :      -0.4286    0.4286    0.1250
  band No.  band energies     occupation 
      1     -10.7936      2.00000
      2     -10.6158      2.00000
      3      -7.4201      2.00000
      4      -7.2874      2.00000
      5      -1.5656      2.00000
      6      -1.5245      2.00000
      7       1.1628      2.00000
      8       2.2415      2.00000
      9       7.0696      0.00000
     10       7.9043      0.00000
     11      12.6036      0.00000
     12      12.9145      0.00000

 k-point    11 :       0.1429    0.1429    0.1250
  band No.  band energies     occupation 
      1     -13.6698      2.00000
      2     -13.4478      2.00000
      3      -2.0792      2.00000
      4      -2.0640      2.00000
      5      -2.0423      2.00000
      6      -0.9146      2.00000
      7      -0.8890      2.00000
      8      -0.5080      2.00000
      9      10.8485      0.00000
     10      12.4346      0.00000
     11      12.7866      0.00000
     12      14.6634      0.00000

 k-point    12 :      -0.1429    0.2857    0.1250
  band No.  band energies     occupation 
      1     -13.6698      2.00000
      2     -13.4478      2.00000
      3      -2.0800      2.00000
      4      -2.0638      2.00000
      5      -2.0415      2.00000
      6      -0.9150      2.00000
      7      -0.8886      2.00000
      8      -0.5081      2.00000
      9      10.8485      0.00000
     10      12.4278      0.00000
     11      12.7943      0.00000
     12      14.6618      0.00000

 k-point    13 :      -0.2857    0.1429    0.1250
  band No.  band energies     occupation 
      1     -13.6698      2.00000
      2     -13.4478      2.00000
      3      -2.0804      2.00000
      4      -2.0637      2.00000
      5      -2.0411      2.00000
      6      -0.9152      2.00000
      7      -0.8884      2.00000
      8      -0.5082      2.00000
      9      10.8484      0.00000
     10      12.4248      0.00000
     11      12.7977      0.00000
     12      14.6611      0.00000

 k-point    14 :       0.2857    0.1429    0.1250
  band No.  band energies     occupation 
      1     -11.7329      2.00000
      2     -11.5394      2.00000
      3      -5.3937      2.00000
      4      -5.2922      2.00000
      5      -2.6060      2.00000
      6      -2.5450      2.00000
      7       0.2138      2.00000
      8       1.5628      2.00000
      9       8.6809      0.00000
     10       9.3083      0.00000
     11      13.2390      0.00000
     12      14.7418      0.00000

 k-point    15 :      -0.1429    0.4286    0.1250
  band No.  band energies     occupation 
      1     -11.7329      2.00000
      2     -11.5394      2.00000
      3      -5.3939      2.00000
      4      -5.2920      2.00000
      5      -2.6061      2.00000
      6      -2.5449      2.00000
      7       0.2137      2.00000
      8       1.5630      2.00000
      9       8.6755      0.00000
     10       9.3140      0.00000
     11      13.2388      0.00000
     12      14.7405      0.00000

 k-point    16 :      -0.4286    0.2857    0.1250
  band No.  band energies     occupation 
      1     -11.7329      2.00000
      2     -11.5395      2.00000
      3      -5.3940      2.00000
      4      -5.2919      2.00000
      5      -2.6061      2.00000
      6      -2.5449      2.00000
      7       0.2146      2.00000
      8       1.5617      2.00000
      9       8.6750      0.00000
     10       9.3162      0.00000
     11      13.2388      0.00000
     12      14.7414      0.00000

 k-point    17 :      -0.2857    0.4286   -0.1250
  band No.  band energies     occupation 
      1     -11.7329      2.00000
      2     -11.5395      2.00000
      3      -5.3939      2.00000
      4      -5.2920      2.00000
      5      -2.6061      2.00000
      6      -2.5450      2.00000
      7       0.2145      2.00000
      8       1.5618      2.00000
      9       8.6772      0.00000
     10       9.3137      0.00000
     11      13.2389      0.00000
     12      14.7419      0.00000

 k-point    18 :       0.1429    0.2857   -0.1250
  band No.  band energies     occupation 
      1     -11.7329      2.00000
      2     -11.5394      2.00000
      3      -5.3937      2.00000
      4      -5.2922      2.00000
      5      -2.6060      2.00000
      6      -2.5450      2.00000
      7       0.2136      2.00000
      8       1.5632      2.00000
      9       8.6803      0.00000
     10       9.3084      0.00000
     11      13.2390      0.00000
     12      14.7414      0.00000

 k-point    19 :       0.4286   -0.1429   -0.1250
  band No.  band energies     occupation 
      1     -11.7329      2.00000
      2     -11.5395      2.00000
      3      -5.3940      2.00000
      4      -5.2919      2.00000
      5      -2.6061      2.00000
      6      -2.5449      2.00000
      7       0.2141      2.00000
      8       1.5625      2.00000
      9       8.6739      0.00000
     10       9.3164      0.00000
     11      13.2388      0.00000
     12      14.7405      0.00000

 k-point    20 :       0.4286    0.1429    0.1250
  band No.  band energies     occupation 
      1      -9.3057      2.00000
      2      -9.2178      2.00000
      3      -8.3786      2.00000
      4      -8.3151      2.00000
      5      -3.1408      2.00000
      6      -3.0725      2.00000
      7       2.5038      2.00000
      8       3.0822      2.00000
      9       6.2979      0.00000
     10       6.6882      0.00000
     11      14.4826      0.00000
     12      14.9082      0.00000

 k-point    21 :      -0.1429   -0.4286    0.1250
  band No.  band energies     occupation 
      1      -9.3065      2.00000
      2      -9.2169      2.00000
      3      -8.3793      2.00000
      4      -8.3145      2.00000
      5      -3.1408      2.00000
      6      -3.0725      2.00000
      7       2.4990      2.00000
      8       3.0890      2.00000
      9       6.2909      0.00000
     10       6.6927      0.00000
     11      14.4826      0.00000
     12      14.9083      0.00000

 k-point    22 :       0.4286    0.4286    0.1250
  band No.  band energies     occupation 
      1      -9.3038      2.00000
      2      -9.2200      2.00000
      3      -8.3768      2.00000
      4      -8.3165      2.00000
      5      -3.1408      2.00000
      6      -3.0725      2.00000
      7       2.5150      2.00000
      8       3.0667      2.00000
      9       6.3139      0.00000
     10       6.6775      0.00000
     11      14.4826      0.00000
     12      14.9083      0.00000

 k-point    23 :       0.2857    0.2857    0.1250
  band No.  band energies     occupation 
      1      -9.4532      2.00000
      2      -9.2978      2.00000
      3      -6.7949      2.00000
      4      -6.7306      2.00000
      5      -5.3035      2.00000
      6      -5.2591      2.00000
      7       2.7746      2.00000
      8       3.7738      2.00000
      9       6.1382      0.00000
     10       6.6559      0.00000
     11      15.7342      0.00000
     12      16.1112      0.00000

 k-point    24 :      -0.2857   -0.4286    0.1250
  band No.  band energies     occupation 
      1      -9.4531      2.00000
      2      -9.2979      2.00000
      3      -6.7963      2.00000
      4      -6.7291      2.00000
      5      -5.3046      2.00000
      6      -5.2581      2.00000
      7       2.7762      2.00000
      8       3.7721      2.00000
      9       6.1270      0.00000
     10       6.6684      0.00000
     11      15.7243      0.00000
     12      16.1334      0.00000

 k-point    25 :       0.4286    0.2857    0.1250
  band No.  band energies     occupation 
      1      -9.4531      2.00000
      2      -9.2980      2.00000
      3      -6.7970      2.00000
      4      -6.7284      2.00000
      5      -5.3051      2.00000
      6      -5.2576      2.00000
      7       2.7769      2.00000
      8       3.7713      2.00000
      9       6.1220      0.00000
     10       6.6738      0.00000
     11      15.7201      0.00000
     12      16.1434      0.00000

 k-point    26 :       0.0000    0.0000    0.3750
  band No.  band energies     occupation 
      1     -15.0894      2.00000
      2     -14.9883      2.00000
      3      -3.4372      2.00000
      4      -2.7577      2.00000
      5       1.8585      2.00000
      6       1.8587      2.00000
      7       1.8641      2.00000
      8       1.8643      2.00000
      9      10.3529      0.00000
     10      12.4970      0.00000
     11      13.4931      0.00000
     12      13.4997      0.00000

 k-point    27 :       0.1429    0.0000    0.3750
  band No.  band energies     occupation 
      1     -14.5925      2.00000
      2     -14.4945      2.00000
      3      -2.8362      2.00000
      4      -2.1699      2.00000
      5       0.0616      2.00000
      6       0.0789      2.00000
      7       0.9302      2.00000
      8       0.9419      2.00000
      9      10.9268      0.00000
     10      12.9618      0.00000
     11      13.6300      0.00000
     12      13.6676      0.00000

 k-point    28 :       0.0000    0.1429    0.3750
  band No.  band energies     occupation 
      1     -14.5925      2.00000
      2     -14.4945      2.00000
      3      -2.8362      2.00000
      4      -2.1699      2.00000
      5       0.0616      2.00000
      6       0.0789      2.00000
      7       0.9302      2.00000
      8       0.9419      2.00000
      9      10.9268      0.00000
     10      12.9619      0.00000
     11      13.6301      0.00000
     12      13.6674      0.00000

 k-point    29 :      -0.1429    0.1429    0.3750
  band No.  band energies     occupation 
      1     -14.5925      2.00000
      2     -14.4945      2.00000
      3      -2.8361      2.00000
      4      -2.1700      2.00000
      5       0.0616      2.00000
      6       0.0790      2.00000
      7       0.9302      2.00000
      8       0.9418      2.00000
      9      10.9267      0.00000
     10      12.9617      0.00000
     11      13.6298      0.00000
     12      13.6682      0.00000

 k-point    30 :       0.2857    0.0000    0.3750
  band No.  band energies     occupation 
      1     -13.1183      2.00000
      2     -13.0293      2.00000
      3      -3.6216      2.00000
      4      -3.5846      2.00000
      5      -1.0841      2.00000
      6      -0.6074      2.00000
      7      -0.5918      2.00000
      8      -0.4661      2.00000
      9      11.1675      0.00000
     10      11.4550      0.00000
     11      12.6224      0.00000
     12      13.1131      0.00000

 k-point    31 :       0.0000    0.2857    0.3750
  band No.  band energies     occupation 
      1     -13.1183      2.00000
      2     -13.0293      2.00000
      3      -3.6215      2.00000
      4      -3.5846      2.00000
      5      -1.0841      2.00000
      6      -0.6074      2.00000
      7      -0.5918      2.00000
      8      -0.4660      2.00000
      9      11.1679      0.00000
     10      11.4548      0.00000
     11      12.6220      0.00000
     12      13.1127      0.00000

 k-point    32 :      -0.2857    0.2857    0.3750
  band No.  band energies     occupation 
      1     -13.1183      2.00000
      2     -13.0293      2.00000
      3      -3.6216      2.00000
      4      -3.5846      2.00000
      5      -1.0840      2.00000
      6      -0.6074      2.00000
      7      -0.5918      2.00000
      8      -0.4662      2.00000
      9      11.1667      0.00000
     10      11.4553      0.00000
     11      12.6234      0.00000
     12      13.1140      0.00000

 k-point    33 :       0.4286    0.0000    0.3750
  band No.  band energies     occupation 
      1     -10.7430      2.00000
      2     -10.6692      2.00000
      3      -7.3821      2.00000
      4      -7.3271      2.00000
      5      -1.5536      2.00000
      6      -1.5365      2.00000
      7       1.4665      2.00000
      8       1.9172      2.00000
      9       7.2378      0.00000
     10       7.5919      0.00000
     11      12.6953      0.00000
     12      12.8240      0.00000

 k-point    34 :       0.0000    0.4286    0.3750
  band No.  band energies     occupation 
      1     -10.7430      2.00000
      2     -10.6692      2.00000
      3      -7.3821      2.00000
      4      -7.3271      2.00000
      5      -1.5536      2.00000
      6      -1.5365      2.00000
      7       1.4659      2.00000
      8       1.9179      2.00000
      9       7.2367      0.00000
     10       7.5930      0.00000
     11      12.6953      0.00000
     12      12.8240      0.00000

 k-point    35 :      -0.4286    0.4286    0.3750
  band No.  band energies     occupation 
      1     -10.7429      2.00000
      2     -10.6693      2.00000
      3      -7.3821      2.00000
      4      -7.3271      2.00000
      5      -1.5536      2.00000
      6      -1.5365      2.00000
      7       1.4678      2.00000
      8       1.9157      2.00000
      9       7.2402      0.00000
     10       7.5896      0.00000
     11      12.6952      0.00000
     12      12.8242      0.00000

 k-point    36 :       0.1429    0.1429    0.3750
  band No.  band energies     occupation 
      1     -13.6070      2.00000
      2     -13.5151      2.00000
      3      -2.0686      2.00000
      4      -2.0541      2.00000
      5      -1.6556      2.00000
      6      -1.0195      2.00000
      7      -0.9076      2.00000
      8      -0.8968      2.00000
      9      12.0755      0.00000
     10      12.5310      0.00000
     11      12.6805      0.00000
     12      13.9736      0.00000

 k-point    37 :      -0.1429    0.2857    0.3750
  band No.  band energies     occupation 
      1     -13.6070      2.00000
      2     -13.5151      2.00000
      3      -2.0689      2.00000
      4      -2.0537      2.00000
      5      -1.6556      2.00000
      6      -1.0195      2.00000
      7      -0.9078      2.00000
      8      -0.8967      2.00000
      9      12.0753      0.00000
     10      12.5282      0.00000
     11      12.6835      0.00000
     12      13.9730      0.00000

 k-point    38 :      -0.2857    0.1429    0.3750
  band No.  band energies     occupation 
      1     -13.6070      2.00000
      2     -13.5151      2.00000
      3      -2.0691      2.00000
      4      -2.0535      2.00000
      5      -1.6556      2.00000
      6      -1.0195      2.00000
      7      -0.9079      2.00000
      8      -0.8966      2.00000
      9      12.0753      0.00000
     10      12.5270      0.00000
     11      12.6849      0.00000
     12      13.9727      0.00000

 k-point    39 :       0.2857    0.1429    0.3750
  band No.  band energies     occupation 
      1     -11.6779      2.00000
      2     -11.5978      2.00000
      3      -5.3644      2.00000
      4      -5.3224      2.00000
      5      -2.5885      2.00000
      6      -2.5632      2.00000
      7       0.5737      2.00000
      8       1.1282      2.00000
      9       8.8471      0.00000
     10       9.1093      0.00000
     11      14.2131      0.00000
     12      14.7889      0.00000

 k-point    40 :      -0.1429    0.4286    0.3750
  band No.  band energies     occupation 
      1     -11.6779      2.00000
      2     -11.5978      2.00000
      3      -5.3645      2.00000
      4      -5.3223      2.00000
      5      -2.5885      2.00000
      6      -2.5632      2.00000
      7       0.5737      2.00000
      8       1.1282      2.00000
      9       8.8450      0.00000
     10       9.1115      0.00000
     11      14.2105      0.00000
     12      14.7861      0.00000

 k-point    41 :      -0.4286    0.2857    0.3750
  band No.  band energies     occupation 
      1     -11.6779      2.00000
      2     -11.5978      2.00000
      3      -5.3645      2.00000
      4      -5.3223      2.00000
      5      -2.5885      2.00000
      6      -2.5632      2.00000
      7       0.5741      2.00000
      8       1.1278      2.00000
      9       8.8444      0.00000
     10       9.1121      0.00000
     11      14.2114      0.00000
     12      14.7877      0.00000

 k-point    42 :      -0.2857    0.4286   -0.3750
  band No.  band energies     occupation 
      1     -11.6779      2.00000
      2     -11.5978      2.00000
      3      -5.3645      2.00000
      4      -5.3223      2.00000
      5      -2.5885      2.00000
      6      -2.5632      2.00000
      7       0.5740      2.00000
      8       1.1278      2.00000
      9       8.8453      0.00000
     10       9.1112      0.00000
     11      14.2123      0.00000
     12      14.7886      0.00000

 k-point    43 :       0.1429    0.2857   -0.3750
  band No.  band energies     occupation 
      1     -11.6779      2.00000
      2     -11.5978      2.00000
      3      -5.3644      2.00000
      4      -5.3224      2.00000
      5      -2.5885      2.00000
      6      -2.5632      2.00000
      7       0.5736      2.00000
      8       1.1283      2.00000
      9       8.8470      0.00000
     10       9.1094      0.00000
     11      14.2126      0.00000
     12      14.7881      0.00000

 k-point    44 :       0.4286   -0.1429   -0.3750
  band No.  band energies     occupation 
      1     -11.6779      2.00000
      2     -11.5978      2.00000
      3      -5.3645      2.00000
      4      -5.3223      2.00000
      5      -2.5885      2.00000
      6      -2.5632      2.00000
      7       0.5738      2.00000
      8       1.1281      2.00000
      9       8.8442      0.00000
     10       9.1124      0.00000
     11      14.2101      0.00000
     12      14.7860      0.00000

 k-point    45 :       0.4286    0.1429    0.3750
  band No.  band energies     occupation 
      1      -9.2770      2.00000
      2      -9.2403      2.00000
      3      -8.3653      2.00000
      4      -8.3387      2.00000
      5      -3.1211      2.00000
      6      -3.0927      2.00000
      7       2.7073      2.00000
      8       2.9541      2.00000
      9       6.3124      0.00000
     10       6.4838      0.00000
     11      14.5867      0.00000
     12      14.7596      0.00000

 k-point    46 :      -0.1429   -0.4286    0.3750
  band No.  band energies     occupation 
      1      -9.2774      2.00000
      2      -9.2399      2.00000
      3      -8.3656      2.00000
      4      -8.3385      2.00000
      5      -3.1211      2.00000
      6      -3.0927      2.00000
      7       2.7050      2.00000
      8       2.9567      2.00000
      9       6.3098      0.00000
     10       6.4861      0.00000
     11      14.5866      0.00000
     12      14.7596      0.00000

 k-point    47 :       0.4286    0.4286    0.3750
  band No.  band energies     occupation 
      1      -9.2762      2.00000
      2      -9.2412      2.00000
      3      -8.3646      2.00000
      4      -8.3394      2.00000
      5      -3.1211      2.00000
      6      -3.0927      2.00000
      7       2.7125      2.00000
      8       2.9482      2.00000
      9       6.3183      0.00000
     10       6.4786      0.00000
     11      14.5869      0.00000
     12      14.7596      0.00000

 k-point    48 :       0.2857    0.2857    0.3750
  band No.  band energies     occupation 
      1      -9.4087      2.00000
      2      -9.3444      2.00000
      3      -6.7754      2.00000
      4      -6.7488      2.00000
      5      -5.2927      2.00000
      6      -5.2742      2.00000
      7       3.0567      2.00000
      8       3.4710      2.00000
      9       6.2844      0.00000
     10       6.4956      0.00000
     11      15.3637      0.00000
     12      15.5266      0.00000

 k-point    49 :      -0.2857   -0.4286    0.3750
  band No.  band energies     occupation 
      1      -9.4086      2.00000
      2      -9.3444      2.00000
      3      -6.7760      2.00000
      4      -6.7481      2.00000
      5      -5.2931      2.00000
      6      -5.2738      2.00000
      7       3.0574      2.00000
      8       3.4703      2.00000
      9       6.2795      0.00000
     10       6.5006      0.00000
     11      15.3553      0.00000
     12      15.5332      0.00000

 k-point    50 :       0.4286    0.2857    0.3750
  band No.  band energies     occupation 
      1      -9.4086      2.00000
      2      -9.3444      2.00000
      3      -6.7763      2.00000
      4      -6.7478      2.00000
      5      -5.2933      2.00000
      6      -5.2736      2.00000
      7       3.0577      2.00000
      8       3.4700      2.00000
      9       6.2773      0.00000
     10       6.5028      0.00000
     11      15.3518      0.00000
     12      15.5360      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
  9.754  12.960  -0.000  -0.000   0.000   0.000   0.000  -0.000
 12.960  17.220  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -3.935  -0.000  -0.000   7.696   0.000   0.000
 -0.000  -0.000  -0.000  -3.927  -0.000   0.000   7.685   0.000
  0.000   0.000  -0.000  -0.000  -3.935   0.000   0.000   7.696
  0.000   0.000   7.696   0.000   0.000 -17.162  -0.000  -0.000
  0.000   0.000   0.000   7.685   0.000  -0.000 -17.151  -0.000
 -0.000  -0.000   0.000   0.000   7.696  -0.000  -0.000 -17.162
 total augmentation occupancy for first ion, spin component:           1
  8.515  -3.829  -0.000   0.000   0.000  -0.000   0.000   0.000
 -3.829   1.781   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   1.880   0.000  -0.000   0.175   0.000   0.000
  0.000   0.000   0.000   1.208   0.000   0.000   0.074   0.000
  0.000  -0.000  -0.000   0.000   1.880   0.000   0.000   0.175
 -0.000   0.000   0.175   0.000   0.000   0.018   0.000   0.000
  0.000   0.000   0.000   0.074   0.000   0.000   0.005   0.000
  0.000  -0.000   0.000   0.000   0.175   0.000   0.000   0.018


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


    CHARGE:  cpu time      0.0044: real time      0.0044
    FORLOC:  cpu time      0.0001: real time      0.0001
    FORNL :  cpu time      0.0082: real time      0.0082
    STRESS:  cpu time      0.0594: real time      0.0595
    FORCOR:  cpu time      0.0032: real time      0.0032
    FORHAR:  cpu time      0.0007: real time      0.0007
    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    37.88133    37.88133    37.88133
  Ewald      96.86713    96.86010  -643.30588    -0.00320    -0.00000     0.00000
  Hartree   173.45693   173.45244  -151.56087    -0.00204    -0.00000    -0.00000
  E(xc)     -60.08717   -60.08721   -62.15899    -0.00002    -0.00000    -0.00000
  Local    -471.50094  -471.48925   556.96443     0.00531    -0.00000    -0.00000
  n-local   -15.09245   -15.09249   -13.48754    -0.00002     0.01554    -0.00531
  augment    -1.66291    -1.66288    -1.50588    -0.00003    -0.00000    -0.00000
  Kinetic   244.74942   244.74718   277.85085    -0.00102    -0.21997     0.07055
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.61133     4.60923     0.67746    -0.00101     0.00000     0.00000
  in kB     212.93725   212.84028    31.28290    -0.04664     0.00000     0.00000
  external pressure =      152.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       34.70
      direct lattice vectors                 reciprocal lattice vectors
     2.427296000  0.000000000  0.000000000     0.411981069  0.237857381 -0.000000000
    -1.213648000  2.102100000  0.000000000     0.000000000  0.475714761  0.000000000
     0.000000000  0.000000000  6.800000000     0.000000000 -0.000000000  0.147058824

  length of vectors
     2.427296000  2.427296001  6.800000000     0.475714762  0.475714761  0.147058824


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.123E-02 0.137E-02 -.970E-09   0.976E-03 -.109E-02 -.191E-13   0.835E-04 -.869E-04 -.329E-19   0.552E-06 -.347E-06 -.621E-13
   0.189E-02 -.207E-02 -.200E-09   -.199E-02 0.217E-02 -.189E-13   -.390E-03 0.416E-03 0.167E-19   0.209E-06 0.118E-05 -.618E-13
   0.123E-02 -.137E-02 -.127E-06   -.971E-03 0.109E-02 0.190E-13   -.835E-04 0.869E-04 0.980E-19   -.551E-06 0.347E-06 0.688E-13
   -.189E-02 0.207E-02 -.266E-07   0.199E-02 -.217E-02 0.190E-13   0.390E-03 -.416E-03 -.384E-19   -.209E-06 -.118E-05 0.687E-13
 -----------------------------------------------------------------------------------------------
   -.784E-05 -.711E-06 -.155E-06   -.505E-14 -.137E-14 -.374E-19   0.000E+00 0.542E-19 0.434E-19   0.206E-09 -.212E-09 0.136E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000174      0.000192      0.000000
      1.21365      0.70070      0.00000        -0.000491      0.000516      0.000000
      2.41713      0.01105      3.40000         0.000174     -0.000192     -0.000000
     -0.01017      1.41245      3.40000         0.000491     -0.000516     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.79606432 eV

  energy  without entropy=      -36.79606432  energy(sigma->0) =      -36.79606432



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


    POTLOK:  cpu time      0.0039: real time      0.0039


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


 stress matrix after NEB project (eV)
      4.61133     -0.00101      0.00000
     -0.00101      4.60923      0.00000
      0.00000      0.00000      0.67746
  FORCES: max atom, RMS     0.000712    0.000536
  FORCE total and by dimension    0.001072    0.000516
  Stress total and by dimension    6.555020    4.611329
     LOOP+:  cpu time      1.7335: real time      1.7377
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    32181. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        802. kBytes
   fftplans                                :        391. kBytes
   grid                                    :        573. kBytes
   one-center                              :          3. kBytes
   wavefun                                 :        412. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.681
                            User time (sec):        2.533
                          System time (sec):        0.148
                         Elapsed time (sec):        2.719
  
                   Maximum memory used (kb):       59220.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         4495
                          Major page faults:            3
                 Voluntary context switches:          602
