 vasp.6.5.1 10Mar25 (build Nov 16 2025 23:53:09) complex                         
 executed on             LinuxGNU date 2025.12.15  16:10:19
 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    5

 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  0.029411765     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.067959252  0.067959252  0.029411765

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     75 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      2.000000
  0.000000  0.142857  0.000000      2.000000
 -0.142857  0.142857  0.000000      2.000000
  0.285714  0.000000  0.000000      2.000000
  0.000000  0.285714  0.000000      2.000000
 -0.285714  0.285714  0.000000      2.000000
  0.428571  0.000000  0.000000      2.000000
  0.000000  0.428571  0.000000      2.000000
 -0.428571  0.428571  0.000000      2.000000
  0.142857  0.142857  0.000000      2.000000
 -0.142857  0.285714  0.000000      2.000000
 -0.285714  0.142857  0.000000      2.000000
  0.285714  0.142857  0.000000      2.000000
 -0.142857  0.428571  0.000000      2.000000
 -0.428571  0.285714  0.000000      2.000000
 -0.285714  0.428571  0.000000      2.000000
  0.142857  0.285714  0.000000      2.000000
  0.428571 -0.142857  0.000000      2.000000
  0.428571  0.142857  0.000000      2.000000
 -0.142857 -0.428571  0.000000      2.000000
  0.428571  0.428571  0.000000      2.000000
  0.285714  0.285714  0.000000      2.000000
 -0.285714 -0.428571  0.000000      2.000000
  0.428571  0.285714  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.142857  0.000000  0.200000      4.000000
  0.000000  0.142857  0.200000      4.000000
 -0.142857  0.142857  0.200000      4.000000
  0.285714  0.000000  0.200000      4.000000
  0.000000  0.285714  0.200000      4.000000
 -0.285714  0.285714  0.200000      4.000000
  0.428571  0.000000  0.200000      4.000000
  0.000000  0.428571  0.200000      4.000000
 -0.428571  0.428571  0.200000      4.000000
  0.142857  0.142857  0.200000      4.000000
 -0.142857  0.285714  0.200000      4.000000
 -0.285714  0.142857  0.200000      4.000000
  0.285714  0.142857  0.200000      4.000000
 -0.142857  0.428571  0.200000      4.000000
 -0.428571  0.285714  0.200000      4.000000
 -0.285714  0.428571 -0.200000      4.000000
  0.142857  0.285714 -0.200000      4.000000
  0.428571 -0.142857 -0.200000      4.000000
  0.428571  0.142857  0.200000      4.000000
 -0.142857 -0.428571  0.200000      4.000000
  0.428571  0.428571  0.200000      4.000000
  0.285714  0.285714  0.200000      4.000000
 -0.285714 -0.428571  0.200000      4.000000
  0.428571  0.285714  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.142857  0.000000  0.400000      4.000000
  0.000000  0.142857  0.400000      4.000000
 -0.142857  0.142857  0.400000      4.000000
  0.285714  0.000000  0.400000      4.000000
  0.000000  0.285714  0.400000      4.000000
 -0.285714  0.285714  0.400000      4.000000
  0.428571  0.000000  0.400000      4.000000
  0.000000  0.428571  0.400000      4.000000
 -0.428571  0.428571  0.400000      4.000000
  0.142857  0.142857  0.400000      4.000000
 -0.142857  0.285714  0.400000      4.000000
 -0.285714  0.142857  0.400000      4.000000
  0.285714  0.142857  0.400000      4.000000
 -0.142857  0.428571  0.400000      4.000000
 -0.428571  0.285714  0.400000      4.000000
 -0.285714  0.428571 -0.400000      4.000000
  0.142857  0.285714 -0.400000      4.000000
  0.428571 -0.142857 -0.400000      4.000000
  0.428571  0.142857  0.400000      4.000000
 -0.142857 -0.428571  0.400000      4.000000
  0.428571  0.428571  0.400000      4.000000
  0.285714  0.285714  0.400000      4.000000
 -0.285714 -0.428571  0.400000      4.000000
  0.428571  0.285714  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.058854  0.033980  0.000000      2.000000
  0.000000  0.067959  0.000000      2.000000
 -0.058854  0.033980  0.000000      2.000000
  0.117709  0.067959  0.000000      2.000000
  0.000000  0.135919  0.000000      2.000000
 -0.117709  0.067959  0.000000      2.000000
  0.176563  0.101939  0.000000      2.000000
  0.000000  0.203878  0.000000      2.000000
 -0.176563  0.101939  0.000000      2.000000
  0.058854  0.101939  0.000000      2.000000
 -0.058854  0.101939  0.000000      2.000000
 -0.117709  0.000000  0.000000      2.000000
  0.117709  0.135919  0.000000      2.000000
 -0.058854  0.169898  0.000000      2.000000
 -0.176563  0.033980  0.000000      2.000000
 -0.117709  0.135919  0.000000      2.000000
  0.058854  0.169898  0.000000      2.000000
  0.176563  0.033980  0.000000      2.000000
  0.176563  0.169898  0.000000      2.000000
 -0.058854 -0.237857  0.000000      2.000000
  0.176563  0.305817  0.000000      2.000000
  0.117709  0.203878  0.000000      2.000000
 -0.117709 -0.271837  0.000000      2.000000
  0.176563  0.237857  0.000000      2.000000
  0.000000  0.000000  0.029412      2.000000
  0.058854  0.033980  0.029412      4.000000
  0.000000  0.067959  0.029412      4.000000
 -0.058854  0.033980  0.029412      4.000000
  0.117709  0.067959  0.029412      4.000000
  0.000000  0.135919  0.029412      4.000000
 -0.117709  0.067959  0.029412      4.000000
  0.176563  0.101939  0.029412      4.000000
  0.000000  0.203878  0.029412      4.000000
 -0.176563  0.101939  0.029412      4.000000
  0.058854  0.101939  0.029412      4.000000
 -0.058854  0.101939  0.029412      4.000000
 -0.117709  0.000000  0.029412      4.000000
  0.117709  0.135919  0.029412      4.000000
 -0.058854  0.169898  0.029412      4.000000
 -0.176563  0.033980  0.029412      4.000000
 -0.117709  0.135919 -0.029412      4.000000
  0.058854  0.169898 -0.029412      4.000000
  0.176563  0.033980 -0.029412      4.000000
  0.176563  0.169898  0.029412      4.000000
 -0.058854 -0.237857  0.029412      4.000000
  0.176563  0.305817  0.029412      4.000000
  0.117709  0.203878  0.029412      4.000000
 -0.117709 -0.271837  0.029412      4.000000
  0.176563  0.237857  0.029412      4.000000
  0.000000  0.000000  0.058824      2.000000
  0.058854  0.033980  0.058824      4.000000
  0.000000  0.067959  0.058824      4.000000
 -0.058854  0.033980  0.058824      4.000000
  0.117709  0.067959  0.058824      4.000000
  0.000000  0.135919  0.058824      4.000000
 -0.117709  0.067959  0.058824      4.000000
  0.176563  0.101939  0.058824      4.000000
  0.000000  0.203878  0.058824      4.000000
 -0.176563  0.101939  0.058824      4.000000
  0.058854  0.101939  0.058824      4.000000
 -0.058854  0.101939  0.058824      4.000000
 -0.117709  0.000000  0.058824      4.000000
  0.117709  0.135919  0.058824      4.000000
 -0.058854  0.169898  0.058824      4.000000
 -0.176563  0.033980  0.058824      4.000000
 -0.117709  0.135919 -0.058824      4.000000
  0.058854  0.169898 -0.058824      4.000000
  0.176563  0.033980 -0.058824      4.000000
  0.176563  0.169898  0.058824      4.000000
 -0.058854 -0.237857  0.058824      4.000000
  0.176563  0.305817  0.058824      4.000000
  0.117709  0.203878  0.058824      4.000000
 -0.117709 -0.271837  0.058824      4.000000
  0.176563  0.237857  0.058824      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     75   k-points in BZ     NKDIM =     75   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  0.00000000       0.004
   0.05885444  0.03397963  0.00000000       0.008
   0.00000000  0.06795925  0.00000000       0.008
  -0.05885444  0.03397963  0.00000000       0.008
   0.11770888  0.06795925  0.00000000       0.008
   0.00000000  0.13591850  0.00000000       0.008
  -0.11770888  0.06795925  0.00000000       0.008
   0.17656332  0.10193888  0.00000000       0.008
   0.00000000  0.20387775  0.00000000       0.008
  -0.17656332  0.10193888  0.00000000       0.008
   0.05885444  0.10193888  0.00000000       0.008
  -0.05885444  0.10193888  0.00000000       0.008
  -0.11770888  0.00000000  0.00000000       0.008
   0.11770888  0.13591850  0.00000000       0.008
  -0.05885444  0.16989813  0.00000000       0.008
  -0.17656332  0.03397963  0.00000000       0.008
  -0.11770888  0.13591850  0.00000000       0.008
   0.05885444  0.16989813  0.00000000       0.008
   0.17656332  0.03397963  0.00000000       0.008
   0.17656332  0.16989813  0.00000000       0.008
  -0.05885444 -0.23785738  0.00000000       0.008
   0.17656332  0.30581663  0.00000000       0.008
   0.11770888  0.20387775  0.00000000       0.008
  -0.11770888 -0.27183701  0.00000000       0.008
   0.17656332  0.23785738  0.00000000       0.008
   0.00000000  0.00000000  0.02941176       0.008
   0.05885444  0.03397963  0.02941176       0.016
   0.00000000  0.06795925  0.02941176       0.016
  -0.05885444  0.03397963  0.02941176       0.016
   0.11770888  0.06795925  0.02941176       0.016
   0.00000000  0.13591850  0.02941176       0.016
  -0.11770888  0.06795925  0.02941176       0.016
   0.17656332  0.10193888  0.02941176       0.016
   0.00000000  0.20387775  0.02941176       0.016
  -0.17656332  0.10193888  0.02941176       0.016
   0.05885444  0.10193888  0.02941176       0.016
  -0.05885444  0.10193888  0.02941176       0.016
  -0.11770888  0.00000000  0.02941176       0.016
   0.11770888  0.13591850  0.02941176       0.016
  -0.05885444  0.16989813  0.02941176       0.016
  -0.17656332  0.03397963  0.02941176       0.016
  -0.11770888  0.13591850 -0.02941176       0.016
   0.05885444  0.16989813 -0.02941176       0.016
   0.17656332  0.03397963 -0.02941176       0.016
   0.17656332  0.16989813  0.02941176       0.016
  -0.05885444 -0.23785738  0.02941176       0.016
   0.17656332  0.30581663  0.02941176       0.016
   0.11770888  0.20387775  0.02941176       0.016
  -0.11770888 -0.27183701  0.02941176       0.016
   0.17656332  0.23785738  0.02941176       0.016
   0.00000000  0.00000000  0.05882353       0.008
   0.05885444  0.03397963  0.05882353       0.016
   0.00000000  0.06795925  0.05882353       0.016
  -0.05885444  0.03397963  0.05882353       0.016
   0.11770888  0.06795925  0.05882353       0.016
   0.00000000  0.13591850  0.05882353       0.016
  -0.11770888  0.06795925  0.05882353       0.016
   0.17656332  0.10193888  0.05882353       0.016
   0.00000000  0.20387775  0.05882353       0.016
  -0.17656332  0.10193888  0.05882353       0.016
   0.05885444  0.10193888  0.05882353       0.016
  -0.05885444  0.10193888  0.05882353       0.016
  -0.11770888  0.00000000  0.05882353       0.016
   0.11770888  0.13591850  0.05882353       0.016
  -0.05885444  0.16989813  0.05882353       0.016
  -0.17656332  0.03397963  0.05882353       0.016
  -0.11770888  0.13591850 -0.05882353       0.016
   0.05885444  0.16989813 -0.05882353       0.016
   0.17656332  0.03397963 -0.05882353       0.016
   0.17656332  0.16989813  0.05882353       0.016
  -0.05885444 -0.23785738  0.05882353       0.016
   0.17656332  0.30581663  0.05882353       0.016
   0.11770888  0.20387775  0.05882353       0.016
  -0.11770888 -0.27183701  0.05882353       0.016
   0.17656332  0.23785738  0.05882353       0.016

 k-points in reciprocal lattice and weights: C                                       
   0.00000000  0.00000000  0.00000000       0.004
   0.14285714  0.00000000  0.00000000       0.008
   0.00000000  0.14285714  0.00000000       0.008
  -0.14285714  0.14285714  0.00000000       0.008
   0.28571429  0.00000000  0.00000000       0.008
   0.00000000  0.28571429  0.00000000       0.008
  -0.28571429  0.28571429  0.00000000       0.008
   0.42857143  0.00000000  0.00000000       0.008
   0.00000000  0.42857143  0.00000000       0.008
  -0.42857143  0.42857143  0.00000000       0.008
   0.14285714  0.14285714  0.00000000       0.008
  -0.14285714  0.28571429  0.00000000       0.008
  -0.28571429  0.14285714  0.00000000       0.008
   0.28571429  0.14285714  0.00000000       0.008
  -0.14285714  0.42857143  0.00000000       0.008
  -0.42857143  0.28571429  0.00000000       0.008
  -0.28571429  0.42857143  0.00000000       0.008
   0.14285714  0.28571429  0.00000000       0.008
   0.42857143 -0.14285714  0.00000000       0.008
   0.42857143  0.14285714  0.00000000       0.008
  -0.14285714 -0.42857143  0.00000000       0.008
   0.42857143  0.42857143  0.00000000       0.008
   0.28571429  0.28571429  0.00000000       0.008
  -0.28571429 -0.42857143  0.00000000       0.008
   0.42857143  0.28571429  0.00000000       0.008
   0.00000000  0.00000000  0.20000000       0.008
   0.14285714  0.00000000  0.20000000       0.016
   0.00000000  0.14285714  0.20000000       0.016
  -0.14285714  0.14285714  0.20000000       0.016
   0.28571429  0.00000000  0.20000000       0.016
   0.00000000  0.28571429  0.20000000       0.016
  -0.28571429  0.28571429  0.20000000       0.016
   0.42857143  0.00000000  0.20000000       0.016
   0.00000000  0.42857143  0.20000000       0.016
  -0.42857143  0.42857143  0.20000000       0.016
   0.14285714  0.14285714  0.20000000       0.016
  -0.14285714  0.28571429  0.20000000       0.016
  -0.28571429  0.14285714  0.20000000       0.016
   0.28571429  0.14285714  0.20000000       0.016
  -0.14285714  0.42857143  0.20000000       0.016
  -0.42857143  0.28571429  0.20000000       0.016
  -0.28571429  0.42857143 -0.20000000       0.016
   0.14285714  0.28571429 -0.20000000       0.016
   0.42857143 -0.14285714 -0.20000000       0.016
   0.42857143  0.14285714  0.20000000       0.016
  -0.14285714 -0.42857143  0.20000000       0.016
   0.42857143  0.42857143  0.20000000       0.016
   0.28571429  0.28571429  0.20000000       0.016
  -0.28571429 -0.42857143  0.20000000       0.016
   0.42857143  0.28571429  0.20000000       0.016
   0.00000000  0.00000000  0.40000000       0.008
   0.14285714  0.00000000  0.40000000       0.016
   0.00000000  0.14285714  0.40000000       0.016
  -0.14285714  0.14285714  0.40000000       0.016
   0.28571429  0.00000000  0.40000000       0.016
   0.00000000  0.28571429  0.40000000       0.016
  -0.28571429  0.28571429  0.40000000       0.016
   0.42857143  0.00000000  0.40000000       0.016
   0.00000000  0.42857143  0.40000000       0.016
  -0.42857143  0.42857143  0.40000000       0.016
   0.14285714  0.14285714  0.40000000       0.016
  -0.14285714  0.28571429  0.40000000       0.016
  -0.28571429  0.14285714  0.40000000       0.016
   0.28571429  0.14285714  0.40000000       0.016
  -0.14285714  0.42857143  0.40000000       0.016
  -0.42857143  0.28571429  0.40000000       0.016
  -0.28571429  0.42857143 -0.40000000       0.016
   0.14285714  0.28571429 -0.40000000       0.016
   0.42857143 -0.14285714 -0.40000000       0.016
   0.42857143  0.14285714  0.40000000       0.016
  -0.14285714 -0.42857143  0.40000000       0.016
   0.42857143  0.42857143  0.40000000       0.016
   0.28571429  0.28571429  0.40000000       0.016
  -0.28571429 -0.42857143  0.40000000       0.016
   0.42857143  0.28571429  0.40000000       0.016

 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 0.0000  plane waves:     943
 k-point     2 :   0.1429 0.0000 0.0000  plane waves:     948
 k-point     3 :   0.0000 0.1429 0.0000  plane waves:     948
 k-point     4 :  -0.1429 0.1429 0.0000  plane waves:     948
 k-point     5 :   0.2857 0.0000 0.0000  plane waves:     946
 k-point     6 :   0.0000 0.2857 0.0000  plane waves:     946
 k-point     7 :  -0.2857 0.2857 0.0000  plane waves:     946
 k-point     8 :   0.4286 0.0000 0.0000  plane waves:     924
 k-point     9 :   0.0000 0.4286 0.0000  plane waves:     924
 k-point    10 :  -0.4286 0.4286 0.0000  plane waves:     924
 k-point    11 :   0.1429 0.1429 0.0000  plane waves:     955
 k-point    12 :  -0.1429 0.2857 0.0000  plane waves:     955
 k-point    13 :  -0.2857 0.1429 0.0000  plane waves:     955
 k-point    14 :   0.2857 0.1429 0.0000  plane waves:     930
 k-point    15 :  -0.1429 0.4286 0.0000  plane waves:     930
 k-point    16 :  -0.4286 0.2857 0.0000  plane waves:     930
 k-point    17 :  -0.2857 0.4286 0.0000  plane waves:     930
 k-point    18 :   0.1429 0.2857 0.0000  plane waves:     930
 k-point    19 :   0.4286-0.1429 0.0000  plane waves:     930
 k-point    20 :   0.4286 0.1429 0.0000  plane waves:     932
 k-point    21 :  -0.1429-0.4286 0.0000  plane waves:     932
 k-point    22 :   0.4286 0.4286 0.0000  plane waves:     932
 k-point    23 :   0.2857 0.2857 0.0000  plane waves:     924
 k-point    24 :  -0.2857-0.4286 0.0000  plane waves:     924
 k-point    25 :   0.4286 0.2857 0.0000  plane waves:     924
 k-point    26 :   0.0000 0.0000 0.2000  plane waves:     961
 k-point    27 :   0.1429 0.0000 0.2000  plane waves:     947
 k-point    28 :   0.0000 0.1429 0.2000  plane waves:     947
 k-point    29 :  -0.1429 0.1429 0.2000  plane waves:     947
 k-point    30 :   0.2857 0.0000 0.2000  plane waves:     944
 k-point    31 :   0.0000 0.2857 0.2000  plane waves:     944
 k-point    32 :  -0.2857 0.2857 0.2000  plane waves:     944
 k-point    33 :   0.4286 0.0000 0.2000  plane waves:     925
 k-point    34 :   0.0000 0.4286 0.2000  plane waves:     925
 k-point    35 :  -0.4286 0.4286 0.2000  plane waves:     925
 k-point    36 :   0.1429 0.1429 0.2000  plane waves:     946
 k-point    37 :  -0.1429 0.2857 0.2000  plane waves:     946
 k-point    38 :  -0.2857 0.1429 0.2000  plane waves:     946
 k-point    39 :   0.2857 0.1429 0.2000  plane waves:     933
 k-point    40 :  -0.1429 0.4286 0.2000  plane waves:     933
 k-point    41 :  -0.4286 0.2857 0.2000  plane waves:     933
 k-point    42 :  -0.2857 0.4286-0.2000  plane waves:     933
 k-point    43 :   0.1429 0.2857-0.2000  plane waves:     933
 k-point    44 :   0.4286-0.1429-0.2000  plane waves:     933
 k-point    45 :   0.4286 0.1429 0.2000  plane waves:     927
 k-point    46 :  -0.1429-0.4286 0.2000  plane waves:     927
 k-point    47 :   0.4286 0.4286 0.2000  plane waves:     927
 k-point    48 :   0.2857 0.2857 0.2000  plane waves:     923
 k-point    49 :  -0.2857-0.4286 0.2000  plane waves:     923
 k-point    50 :   0.4286 0.2857 0.2000  plane waves:     923
 k-point    51 :   0.0000 0.0000 0.4000  plane waves:     938
 k-point    52 :   0.1429 0.0000 0.4000  plane waves:     946
 k-point    53 :   0.0000 0.1429 0.4000  plane waves:     946
 k-point    54 :  -0.1429 0.1429 0.4000  plane waves:     946
 k-point    55 :   0.2857 0.0000 0.4000  plane waves:     943
 k-point    56 :   0.0000 0.2857 0.4000  plane waves:     943
 k-point    57 :  -0.2857 0.2857 0.4000  plane waves:     943
 k-point    58 :   0.4286 0.0000 0.4000  plane waves:     924
 k-point    59 :   0.0000 0.4286 0.4000  plane waves:     924
 k-point    60 :  -0.4286 0.4286 0.4000  plane waves:     924
 k-point    61 :   0.1429 0.1429 0.4000  plane waves:     942
 k-point    62 :  -0.1429 0.2857 0.4000  plane waves:     942
 k-point    63 :  -0.2857 0.1429 0.4000  plane waves:     942
 k-point    64 :   0.2857 0.1429 0.4000  plane waves:     931
 k-point    65 :  -0.1429 0.4286 0.4000  plane waves:     931
 k-point    66 :  -0.4286 0.2857 0.4000  plane waves:     931
 k-point    67 :  -0.2857 0.4286-0.4000  plane waves:     931
 k-point    68 :   0.1429 0.2857-0.4000  plane waves:     931
 k-point    69 :   0.4286-0.1429-0.4000  plane waves:     931
 k-point    70 :   0.4286 0.1429 0.4000  plane waves:     925
 k-point    71 :  -0.1429-0.4286 0.4000  plane waves:     925
 k-point    72 :   0.4286 0.4286 0.4000  plane waves:     925
 k-point    73 :   0.2857 0.2857 0.4000  plane waves:     933
 k-point    74 :  -0.2857-0.4286 0.4000  plane waves:     933
 k-point    75 :   0.4286 0.2857 0.4000  plane waves:     933

 maximum and minimum number of plane-waves per node :       247      221

 maximum number of plane-waves:       961
 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    32738. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       1167. kBytes
   fftplans                                :        391. kBytes
   grid                                    :        573. kBytes
   one-center                              :          3. kBytes
   wavefun                                 :        604. 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      0.1244: real time      0.1247
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1293: real time      0.1296

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3625053E+02  (-0.9181930E+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 =        -0.00073983
  eigenvalues    EBANDS =       -34.57959240
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        36.25052596 eV

  energy without entropy =       36.25126579  energy(sigma->0) =       36.25089587


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




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


     EDDAV:  cpu time      0.2079: real time      0.2085
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2081: real time      0.2087

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.7432757E+02  (-0.7209349E+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 =      -108.90790316
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -38.07704497 eV

  energy without entropy =      -38.07704497  energy(sigma->0) =      -38.07704497


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




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


     EDDAV:  cpu time      0.2007: real time      0.2017
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2008: real time      0.2018

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1456399E+01  (-0.1456399E+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 =      -110.36430183
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.53344365 eV

  energy without entropy =      -39.53344365  energy(sigma->0) =      -39.53344365


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




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


     EDDAV:  cpu time      0.2594: real time      0.2614
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2596: real time      0.2616

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) :-0.8646364E-02  (-0.8646364E-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 =      -110.37294820
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.54209001 eV

  energy without entropy =      -39.54209001  energy(sigma->0) =      -39.54209001


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




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


     EDDAV:  cpu time      0.1822: real time      0.1827
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0063: real time      0.0063
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1887: real time      0.1892

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) :-0.3021098E-05  (-0.3021098E-05)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4439214 magnetization 

 Broyden mixing:
  rms(total) = 0.94749E+00    rms(broyden)= 0.94738E+00
  rms(prec ) = 0.14037E+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 =      -110.37295122
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.54209303 eV

  energy without entropy =      -39.54209303  energy(sigma->0) =      -39.54209303


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




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


    POTLOK:  cpu time      0.0034: real time      0.0034
    SETDIJ:  cpu time      0.0006: real time      0.0007
     EDDAV:  cpu time      0.2095: real time      0.2102
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0060: real time      0.0061
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2200: real time      0.2207

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2086609E+01  (-0.2221464E+00)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4214538 magnetization 

 Broyden mixing:
  rms(total) = 0.55760E+00    rms(broyden)= 0.55759E+00
  rms(prec ) = 0.76803E+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   =      -175.11061571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.47984035
  PAW double counting   =       825.03885754     -827.64702330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -91.11514191
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.45548442 eV

  energy without entropy =      -37.45548442  energy(sigma->0) =      -37.45548442


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.1846: real time      0.1851
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0059: real time      0.0060
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1949: real time      0.1954

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) : 0.6646953E+00  (-0.2417630E+00)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3983938 magnetization 

 Broyden mixing:
  rms(total) = 0.15048E+00    rms(broyden)= 0.15044E+00
  rms(prec ) = 0.15974E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1447
  2.0307  2.2588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.53231029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.74892450
  PAW double counting   =      1563.84677270    -1566.72920074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -71.02357387
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.79078908 eV

  energy without entropy =      -36.79078908  energy(sigma->0) =      -36.79078908


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




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


    POTLOK:  cpu time      0.0034: real time      0.0034
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.1447: real time      0.1450
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0059: real time      0.0059
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1548: real time      0.1552

 eigenvalue-minimisations  :  2028
 total energy-change (2. order) :-0.4820540E-02  (-0.2719395E-02)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3989494 magnetization 

 Broyden mixing:
  rms(total) = 0.94893E-02    rms(broyden)= 0.94755E-02
  rms(prec ) = 0.14601E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7789
  0.9998  2.3716  1.9652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -194.88987556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.72296883
  PAW double counting   =      1785.61178957    -1788.40113190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -71.73795917
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.79560962 eV

  energy without entropy =      -36.79560962  energy(sigma->0) =      -36.79560962


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




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


    POTLOK:  cpu time      0.0032: real time      0.0032
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.2551: real time      0.2559
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0069: real time      0.0070
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2662: real time      0.2670

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) :-0.2498710E-03  (-0.5727876E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3987696 magnetization 

 Broyden mixing:
  rms(total) = 0.53657E-02    rms(broyden)= 0.53647E-02
  rms(prec ) = 0.72990E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0888
  0.9885  2.7021  2.7021  1.9626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.18756499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.74332278
  PAW double counting   =      1800.71635367    -1803.50522304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -71.46134652
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.79585949 eV

  energy without entropy =      -36.79585949  energy(sigma->0) =      -36.79585949


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




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


    POTLOK:  cpu time      0.0032: real time      0.0033
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.1786: real time      0.1793
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0059: real time      0.0059
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1887: real time      0.1895

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.2314688E-03  (-0.2490374E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3987243 magnetization 

 Broyden mixing:
  rms(total) = 0.27133E-02    rms(broyden)= 0.27132E-02
  rms(prec ) = 0.28294E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8375
  2.8186  2.4042  1.9146  0.9890  1.0612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.34585606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.75505498
  PAW double counting   =      1792.54188771    -1795.32945196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -71.31632424
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.79609096 eV

  energy without entropy =      -36.79609096  energy(sigma->0) =      -36.79609096


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




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


    POTLOK:  cpu time      0.0034: real time      0.0034
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.2408: real time      0.2414
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0059: real time      0.0059
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2511: real time      0.2518

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) :-0.1092288E-05  (-0.4761076E-06)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3987415 magnetization 

 Broyden mixing:
  rms(total) = 0.25162E-03    rms(broyden)= 0.25160E-03
  rms(prec ) = 0.36984E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8957
  2.8966  2.5446  1.9809  1.9024  1.0082  1.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.33831410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.75476771
  PAW double counting   =      1797.02438797    -1799.81051339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -71.32501885
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.79609205 eV

  energy without entropy =      -36.79609205  energy(sigma->0) =      -36.79609205


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0007: real time      0.0007
     EDDAV:  cpu time      0.1663: real time      0.1668
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1705: real time      0.1711

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.7352612E-06  (-0.7605904E-07)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3987415 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.34657510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.75517887
  PAW double counting   =      1796.35998718    -1799.14637554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -71.31690681
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.79609279 eV

  energy without entropy =      -36.79609279  energy(sigma->0) =      -36.79609279


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




 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 :   4.0498     XC(G=0): -10.3220     alpha+bet :-11.5543

 val. band max:        3.8168886638   @ k =   0.2857   0.2857   0.0000
 cond. band min:       6.1002267470   @ k =   0.4286   0.2857   0.0000
 fundamental gap:      2.2833380832
 Fermi energy:         4.0497862129

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.1678      2.00000
      2     -14.9034      2.00000
      3      -3.9273      2.00000
      4      -2.1234      2.00000
      5       1.8538      2.00000
      6       1.8543      2.00000
      7       1.8684      2.00000
      8       1.8690      2.00000
      9       8.8371      0.00000
     10      13.4792      0.00000
     11      13.4902      0.00000
     12      13.5244      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.6686      2.00000
      2     -14.4122      2.00000
      3      -3.3173      2.00000
      4      -1.5496      2.00000
      5       0.0476      2.00000
      6       0.0929      2.00000
      7       0.9208      2.00000
      8       0.9512      2.00000
      9       9.4476      0.00000
     10      13.5319      0.00000
     11      13.6684      0.00000
     12      15.0216      0.00000

 k-point     3 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -14.6686      2.00000
      2     -14.4122      2.00000
      3      -3.3174      2.00000
      4      -1.5495      2.00000
      5       0.0477      2.00000
      6       0.0928      2.00000
      7       0.9208      2.00000
      8       0.9513      2.00000
      9       9.4476      0.00000
     10      13.5320      0.00000
     11      13.6683      0.00000
     12      15.0325      0.00000

 k-point     4 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -14.6686      2.00000
      2     -14.4122      2.00000
      3      -3.3173      2.00000
      4      -1.5496      2.00000
      5       0.0475      2.00000
      6       0.0930      2.00000
      7       0.9209      2.00000
      8       0.9511      2.00000
      9       9.4476      0.00000
     10      13.5317      0.00000
     11      13.6686      0.00000
     12      15.0215      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.1876      2.00000
      2     -12.9551      2.00000
      3      -3.6510      2.00000
      4      -3.5543      2.00000
      5      -1.5337      2.00000
      6      -0.6199      2.00000
      7      -0.5792      2.00000
      8       0.1023      2.00000
      9      11.0196      0.00000
     10      11.2701      0.00000
     11      11.7193      0.00000
     12      13.0666      0.00000

 k-point     6 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -13.1876      2.00000
      2     -12.9551      2.00000
      3      -3.6510      2.00000
      4      -3.5543      2.00000
      5      -1.5338      2.00000
      6      -0.6200      2.00000
      7      -0.5791      2.00000
      8       0.1025      2.00000
      9      11.0195      0.00000
     10      11.2701      0.00000
     11      11.7190      0.00000
     12      13.0662      0.00000

 k-point     7 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -13.1876      2.00000
      2     -12.9551      2.00000
      3      -3.6510      2.00000
      4      -3.5543      2.00000
      5      -1.5334      2.00000
      6      -0.6200      2.00000
      7      -0.5792      2.00000
      8       0.1019      2.00000
      9      11.0200      0.00000
     10      11.2700      0.00000
     11      11.7198      0.00000
     12      13.0671      0.00000

 k-point     8 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8008      2.00000
      2     -10.6081      2.00000
      3      -7.4254      2.00000
      4      -7.2817      2.00000
      5      -1.5673      2.00000
      6      -1.5228      2.00000
      7       1.1177      2.00000
      8       2.2926      2.00000
      9       7.0440      0.00000
     10       7.9585      0.00000
     11      12.5908      0.00000
     12      12.9264      0.00000

 k-point     9 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -10.8008      2.00000
      2     -10.6080      2.00000
      3      -7.4254      2.00000
      4      -7.2817      2.00000
      5      -1.5673      2.00000
      6      -1.5228      2.00000
      7       1.1163      2.00000
      8       2.2949      2.00000
      9       7.0404      0.00000
     10       7.9609      0.00000
     11      12.5908      0.00000
     12      12.9264      0.00000

 k-point    10 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -10.8007      2.00000
      2     -10.6082      2.00000
      3      -7.4254      2.00000
      4      -7.2817      2.00000
      5      -1.5673      2.00000
      6      -1.5228      2.00000
      7       1.1206      2.00000
      8       2.2877      2.00000
      9       7.0518      0.00000
     10       7.9532      0.00000
     11      12.5904      0.00000
     12      12.9268      0.00000

 k-point    11 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -13.6786      2.00000
      2     -13.4382      2.00000
      3      -2.1175      2.00000
      4      -2.0808      2.00000
      5      -2.0423      2.00000
      6      -0.9155      2.00000
      7      -0.8878      2.00000
      8      -0.4307      2.00000
      9      10.6791      0.00000
     10      12.4211      0.00000
     11      12.8023      0.00000
     12      14.6695      0.00000

 k-point    12 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -13.6786      2.00000
      2     -13.4382      2.00000
      3      -2.1174      2.00000
      4      -2.0817      2.00000
      5      -2.0413      2.00000
      6      -0.9160      2.00000
      7      -0.8874      2.00000
      8      -0.4309      2.00000
      9      10.6791      0.00000
     10      12.4137      0.00000
     11      12.8107      0.00000
     12      14.6679      0.00000

 k-point    13 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -13.6786      2.00000
      2     -13.4382      2.00000
      3      -2.1174      2.00000
      4      -2.0821      2.00000
      5      -2.0409      2.00000
      6      -0.9162      2.00000
      7      -0.8872      2.00000
      8      -0.4309      2.00000
      9      10.6791      0.00000
     10      12.4105      0.00000
     11      12.8144      0.00000
     12      14.6673      0.00000

 k-point    14 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.7406      2.00000
      2     -11.5312      2.00000
      3      -5.3979      2.00000
      4      -5.2880      2.00000
      5      -2.6085      2.00000
      6      -2.5425      2.00000
      7       0.1649      2.00000
      8       1.6275      2.00000
      9       8.6592      0.00000
     10       9.3370      0.00000
     11      13.0960      0.00000
     12      14.7321      0.00000

 k-point    15 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1     -11.7406      2.00000
      2     -11.5312      2.00000
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     10       9.3431      0.00000
     11      13.0962      0.00000
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 k-point    16 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -11.7405      2.00000
      2     -11.5312      2.00000
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     10       9.3456      0.00000
     11      13.0960      0.00000
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 k-point    17 :      -0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1     -11.7405      2.00000
      2     -11.5312      2.00000
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     10       9.3429      0.00000
     11      13.0960      0.00000
     12      14.7321      0.00000

 k-point    18 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -11.7406      2.00000
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     10       9.3370      0.00000
     11      13.0961      0.00000
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 k-point    19 :       0.4286   -0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.7406      2.00000
      2     -11.5312      2.00000
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     10       9.3458      0.00000
     11      13.0962      0.00000
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 k-point    20 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3099      2.00000
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     11      14.4683      0.00000
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 k-point    21 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -9.3107      2.00000
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     11      14.4682      0.00000
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 k-point    22 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -9.3079      2.00000
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     11      14.4681      0.00000
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 k-point    23 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4594      2.00000
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     10       6.6797      0.00000
     11      15.8948      0.00000
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 k-point    24 :      -0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -9.4593      2.00000
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     11      15.8950      0.00000
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 k-point    25 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4593      2.00000
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     10       6.6992      0.00000
     11      15.8952      0.00000
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 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
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     10      13.4831      0.00000
     11      13.4861      0.00000
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 k-point    27 :       0.1429    0.0000    0.2000
  band No.  band energies     occupation 
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     10      13.5203      0.00000
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 k-point    28 :       0.0000    0.1429    0.2000
  band No.  band energies     occupation 
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 k-point    29 :      -0.1429    0.1429    0.2000
  band No.  band energies     occupation 
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     10      13.5201      0.00000
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 k-point    30 :       0.2857    0.0000    0.2000
  band No.  band energies     occupation 
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 k-point    31 :       0.0000    0.2857    0.2000
  band No.  band energies     occupation 
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 k-point    32 :      -0.2857    0.2857    0.2000
  band No.  band energies     occupation 
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 k-point    33 :       0.4286    0.0000    0.2000
  band No.  band energies     occupation 
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 k-point    34 :       0.0000    0.4286    0.2000
  band No.  band energies     occupation 
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 k-point    35 :      -0.4286    0.4286    0.2000
  band No.  band energies     occupation 
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 k-point    36 :       0.1429    0.1429    0.2000
  band No.  band energies     occupation 
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 k-point    37 :      -0.1429    0.2857    0.2000
  band No.  band energies     occupation 
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 k-point    38 :      -0.2857    0.1429    0.2000
  band No.  band energies     occupation 
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 k-point    39 :       0.2857    0.1429    0.2000
  band No.  band energies     occupation 
      1     -11.7214      2.00000
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 k-point    40 :      -0.1429    0.4286    0.2000
  band No.  band energies     occupation 
      1     -11.7214      2.00000
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     11      13.4522      0.00000
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 k-point    41 :      -0.4286    0.2857    0.2000
  band No.  band energies     occupation 
      1     -11.7214      2.00000
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     11      13.4523      0.00000
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 k-point    42 :      -0.2857    0.4286   -0.2000
  band No.  band energies     occupation 
      1     -11.7214      2.00000
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 k-point    43 :       0.1429    0.2857   -0.2000
  band No.  band energies     occupation 
      1     -11.7214      2.00000
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     11      13.4527      0.00000
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 k-point    44 :       0.4286   -0.1429   -0.2000
  band No.  band energies     occupation 
      1     -11.7214      2.00000
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     11      13.4520      0.00000
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 k-point    45 :       0.4286    0.1429    0.2000
  band No.  band energies     occupation 
      1      -9.2995      2.00000
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     11      14.5042      0.00000
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 k-point    46 :      -0.1429   -0.4286    0.2000
  band No.  band energies     occupation 
      1      -9.3002      2.00000
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     11      14.5041      0.00000
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 k-point    47 :       0.4286    0.4286    0.2000
  band No.  band energies     occupation 
      1      -9.2978      2.00000
      2      -9.2242      2.00000
      3      -8.3747      2.00000
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     10       6.6301      0.00000
     11      14.5042      0.00000
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 k-point    48 :       0.2857    0.2857    0.2000
  band No.  band energies     occupation 
      1      -9.4439      2.00000
      2      -9.3078      2.00000
      3      -6.7907      2.00000
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     10       6.6205      0.00000
     11      15.5867      0.00000
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 k-point    49 :      -0.2857   -0.4286    0.2000
  band No.  band energies     occupation 
      1      -9.4438      2.00000
      2      -9.3079      2.00000
      3      -6.7920      2.00000
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     10       6.6314      0.00000
     11      15.5739      0.00000
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 k-point    50 :       0.4286    0.2857    0.2000
  band No.  band energies     occupation 
      1      -9.4437      2.00000
      2      -9.3079      2.00000
      3      -6.7926      2.00000
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     11      15.5685      0.00000
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 k-point    51 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -15.0799      2.00000
      2     -14.9983      2.00000
      3      -3.3757      2.00000
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     10      12.2664      0.00000
     11      13.4945      0.00000
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 k-point    52 :       0.1429    0.0000    0.4000
  band No.  band energies     occupation 
      1     -14.5833      2.00000
      2     -14.5041      2.00000
      3      -2.7758      2.00000
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      5       0.0632      2.00000
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     10      12.7565      0.00000
     11      13.6272      0.00000
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 k-point    53 :       0.0000    0.1429    0.4000
  band No.  band energies     occupation 
      1     -14.5833      2.00000
      2     -14.5041      2.00000
      3      -2.7758      2.00000
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      5       0.0632      2.00000
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     10      12.7565      0.00000
     11      13.6272      0.00000
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 k-point    54 :      -0.1429    0.1429    0.4000
  band No.  band energies     occupation 
      1     -14.5833      2.00000
      2     -14.5041      2.00000
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      5       0.0632      2.00000
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     10      12.7564      0.00000
     11      13.6271      0.00000
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 k-point    55 :       0.2857    0.0000    0.4000
  band No.  band energies     occupation 
      1     -13.1099      2.00000
      2     -13.0381      2.00000
      3      -3.6181      2.00000
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     10      11.4258      0.00000
     11      12.7512      0.00000
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 k-point    56 :       0.0000    0.2857    0.4000
  band No.  band energies     occupation 
      1     -13.1099      2.00000
      2     -13.0381      2.00000
      3      -3.6181      2.00000
      4      -3.5882      2.00000
      5      -1.0279      2.00000
      6      -0.6059      2.00000
      7      -0.5933      2.00000
      8      -0.5292      2.00000
      9      11.1938      0.00000
     10      11.4257      0.00000
     11      12.7507      0.00000
     12      13.1122      0.00000

 k-point    57 :      -0.2857    0.2857    0.4000
  band No.  band energies     occupation 
      1     -13.1099      2.00000
      2     -13.0381      2.00000
      3      -3.6181      2.00000
      4      -3.5882      2.00000
      5      -1.0278      2.00000
      6      -0.6059      2.00000
      7      -0.5933      2.00000
      8      -0.5293      2.00000
      9      11.1927      0.00000
     10      11.4259      0.00000
     11      12.7522      0.00000
     12      13.1134      0.00000

 k-point    58 :       0.4286    0.0000    0.4000
  band No.  band energies     occupation 
      1     -10.7360      2.00000
      2     -10.6765      2.00000
      3      -7.3769      2.00000
      4      -7.3325      2.00000
      5      -1.5520      2.00000
      6      -1.5382      2.00000
      7       1.5090      2.00000
      8       1.8730      2.00000
      9       7.2668      0.00000
     10       7.5530      0.00000
     11      12.7076      0.00000
     12      12.8116      0.00000

 k-point    59 :       0.0000    0.4286    0.4000
  band No.  band energies     occupation 
      1     -10.7360      2.00000
      2     -10.6765      2.00000
      3      -7.3769      2.00000
      4      -7.3325      2.00000
      5      -1.5520      2.00000
      6      -1.5382      2.00000
      7       1.5085      2.00000
      8       1.8735      2.00000
      9       7.2660      0.00000
     10       7.5538      0.00000
     11      12.7076      0.00000
     12      12.8116      0.00000

 k-point    60 :      -0.4286    0.4286    0.4000
  band No.  band energies     occupation 
      1     -10.7360      2.00000
      2     -10.6765      2.00000
      3      -7.3769      2.00000
      4      -7.3325      2.00000
      5      -1.5520      2.00000
      6      -1.5382      2.00000
      7       1.5101      2.00000
      8       1.8718      2.00000
      9       7.2687      0.00000
     10       7.5510      0.00000
     11      12.7076      0.00000
     12      12.8117      0.00000

 k-point    61 :       0.1429    0.1429    0.4000
  band No.  band energies     occupation 
      1     -13.5984      2.00000
      2     -13.5242      2.00000
      3      -2.0672      2.00000
      4      -2.0555      2.00000
      5      -1.5979      2.00000
      6      -1.0846      2.00000
      7      -0.9067      2.00000
      8      -0.8980      2.00000
      9      12.2466      0.00000
     10      12.5443      0.00000
     11      12.6679      0.00000
     12      13.7852      0.00000

 k-point    62 :      -0.1429    0.2857    0.4000
  band No.  band energies     occupation 
      1     -13.5984      2.00000
      2     -13.5242      2.00000
      3      -2.0675      2.00000
      4      -2.0552      2.00000
      5      -1.5978      2.00000
      6      -1.0846      2.00000
      7      -0.9068      2.00000
      8      -0.8979      2.00000
      9      12.2466      0.00000
     10      12.5420      0.00000
     11      12.6704      0.00000
     12      13.7846      0.00000

 k-point    63 :      -0.2857    0.1429    0.4000
  band No.  band energies     occupation 
      1     -13.5984      2.00000
      2     -13.5242      2.00000
      3      -2.0676      2.00000
      4      -2.0550      2.00000
      5      -1.5978      2.00000
      6      -1.0846      2.00000
      7      -0.9069      2.00000
      8      -0.8978      2.00000
      9      12.2465      0.00000
     10      12.5411      0.00000
     11      12.6714      0.00000
     12      13.7844      0.00000

 k-point    64 :       0.2857    0.1429    0.4000
  band No.  band energies     occupation 
      1     -11.6704      2.00000
      2     -11.6057      2.00000
      3      -5.3604      2.00000
      4      -5.3265      2.00000
      5      -2.5861      2.00000
      6      -2.5657      2.00000
      7       0.6245      2.00000
      8       1.0720      2.00000
      9       8.8712      0.00000
     10       9.0829      0.00000
     11      14.3326      0.00000
     12      14.7874      0.00000

 k-point    65 :      -0.1429    0.4286    0.4000
  band No.  band energies     occupation 
      1     -11.6704      2.00000
      2     -11.6057      2.00000
      3      -5.3605      2.00000
      4      -5.3264      2.00000
      5      -2.5861      2.00000
      6      -2.5657      2.00000
      7       0.6245      2.00000
      8       1.0721      2.00000
      9       8.8695      0.00000
     10       9.0848      0.00000
     11      14.3295      0.00000
     12      14.7844      0.00000

 k-point    66 :      -0.4286    0.2857    0.4000
  band No.  band energies     occupation 
      1     -11.6704      2.00000
      2     -11.6057      2.00000
      3      -5.3605      2.00000
      4      -5.3264      2.00000
      5      -2.5861      2.00000
      6      -2.5657      2.00000
      7       0.6248      2.00000
      8       1.0717      2.00000
      9       8.8689      0.00000
     10       9.0852      0.00000
     11      14.3306      0.00000
     12      14.7860      0.00000

 k-point    67 :      -0.2857    0.4286   -0.4000
  band No.  band energies     occupation 
      1     -11.6704      2.00000
      2     -11.6057      2.00000
      3      -5.3605      2.00000
      4      -5.3264      2.00000
      5      -2.5861      2.00000
      6      -2.5657      2.00000
      7       0.6248      2.00000
      8       1.0717      2.00000
      9       8.8697      0.00000
     10       9.0844      0.00000
     11      14.3317      0.00000
     12      14.7870      0.00000

 k-point    68 :       0.1429    0.2857   -0.4000
  band No.  band energies     occupation 
      1     -11.6704      2.00000
      2     -11.6057      2.00000
      3      -5.3604      2.00000
      4      -5.3265      2.00000
      5      -2.5861      2.00000
      6      -2.5657      2.00000
      7       0.6244      2.00000
      8       1.0721      2.00000
      9       8.8711      0.00000
     10       9.0830      0.00000
     11      14.3319      0.00000
     12      14.7865      0.00000

 k-point    69 :       0.4286   -0.1429   -0.4000
  band No.  band energies     occupation 
      1     -11.6704      2.00000
      2     -11.6057      2.00000
      3      -5.3605      2.00000
      4      -5.3264      2.00000
      5      -2.5861      2.00000
      6      -2.5657      2.00000
      7       0.6246      2.00000
      8       1.0719      2.00000
      9       8.8688      0.00000
     10       9.0855      0.00000
     11      14.3291      0.00000
     12      14.7842      0.00000

 k-point    70 :       0.4286    0.1429    0.4000
  band No.  band energies     occupation 
      1      -9.2733      2.00000
      2      -9.2436      2.00000
      3      -8.3632      2.00000
      4      -8.3417      2.00000
      5      -3.1184      2.00000
      6      -3.0955      2.00000
      7       2.7335      2.00000
      8       2.9332      2.00000
      9       6.3218      0.00000
     10       6.4608      0.00000
     11      14.6016      0.00000
     12      14.7410      0.00000

 k-point    71 :      -0.1429   -0.4286    0.4000
  band No.  band energies     occupation 
      1      -9.2736      2.00000
      2      -9.2433      2.00000
      3      -8.3634      2.00000
      4      -8.3415      2.00000
      5      -3.1184      2.00000
      6      -3.0955      2.00000
      7       2.7316      2.00000
      8       2.9353      2.00000
      9       6.3198      0.00000
     10       6.4627      0.00000
     11      14.6015      0.00000
     12      14.7410      0.00000

 k-point    72 :       0.4286    0.4286    0.4000
  band No.  band energies     occupation 
      1      -9.2726      2.00000
      2      -9.2443      2.00000
      3      -8.3626      2.00000
      4      -8.3422      2.00000
      5      -3.1184      2.00000
      6      -3.0955      2.00000
      7       2.7378      2.00000
      8       2.9285      2.00000
      9       6.3265      0.00000
     10       6.4565      0.00000
     11      14.6018      0.00000
     12      14.7411      0.00000

 k-point    73 :       0.2857    0.2857    0.4000
  band No.  band energies     occupation 
      1      -9.4026      2.00000
      2      -9.3507      2.00000
      3      -6.7728      2.00000
      4      -6.7513      2.00000
      5      -5.2911      2.00000
      6      -5.2762      2.00000
      7       3.0957      2.00000
      8       3.4303      2.00000
      9       6.3044      0.00000
     10       6.4747      0.00000
     11      15.3533      0.00000
     12      15.4848      0.00000

 k-point    74 :      -0.2857   -0.4286    0.4000
  band No.  band energies     occupation 
      1      -9.4025      2.00000
      2      -9.3507      2.00000
      3      -6.7733      2.00000
      4      -6.7508      2.00000
      5      -5.2914      2.00000
      6      -5.2758      2.00000
      7       3.0963      2.00000
      8       3.4298      2.00000
      9       6.3004      0.00000
     10       6.4788      0.00000
     11      15.3461      0.00000
     12      15.4898      0.00000

 k-point    75 :       0.4286    0.2857    0.4000
  band No.  band energies     occupation 
      1      -9.4025      2.00000
      2      -9.3507      2.00000
      3      -6.7735      2.00000
      4      -6.7506      2.00000
      5      -5.2916      2.00000
      6      -5.2757      2.00000
      7       3.0966      2.00000
      8       3.4296      2.00000
      9       6.2986      0.00000
     10       6.4805      0.00000
     11      15.3431      0.00000
     12      15.4919      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
  8.514  -3.828   0.000   0.000   0.000  -0.000   0.000   0.000
 -3.828   1.780   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      0.0061: real time      0.0061
    FORLOC:  cpu time      0.0001: real time      0.0001
    FORNL :  cpu time      0.0120: real time      0.0120
    STRESS:  cpu time      0.0911: real time      0.0914
    FORCOR:  cpu time      0.0031: real time      0.0031
    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    37.88133    37.88133    37.88133
  Ewald      96.86713    96.86010  -643.30588    -0.00320    -0.00000     0.00000
  Hartree   173.45716   173.45268  -151.56106    -0.00204    -0.00000    -0.00000
  E(xc)     -60.08714   -60.08718   -62.15895    -0.00002     0.00000    -0.00000
  Local    -471.50156  -471.48988   556.96427     0.00531    -0.00000    -0.00000
  n-local   -15.09257   -15.09261   -13.48738    -0.00002     0.01351    -0.00460
  augment    -1.66290    -1.66287    -1.50586    -0.00003     0.00000     0.00000
  Kinetic   244.74954   244.74730   277.85130    -0.00102    -0.19093     0.06125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.61098     4.60887     0.67777    -0.00101     0.00000     0.00000
  in kB     212.92108   212.82370    31.29726    -0.04671     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   0.808E-04 -.850E-04 -.589E-19   -.510E-06 0.145E-05 -.619E-13
   0.189E-02 -.206E-02 -.200E-09   -.199E-02 0.217E-02 -.189E-13   -.389E-03 0.413E-03 -.339E-19   -.907E-06 -.572E-06 -.609E-13
   0.123E-02 -.137E-02 -.127E-06   -.971E-03 0.109E-02 0.190E-13   -.808E-04 0.850E-04 0.471E-20   0.510E-06 -.145E-05 0.687E-13
   -.189E-02 0.206E-02 -.266E-07   0.199E-02 -.217E-02 0.190E-13   0.389E-03 -.413E-03 0.448E-19   0.907E-06 0.572E-06 0.673E-13
 -----------------------------------------------------------------------------------------------
   -.784E-05 -.711E-06 -.155E-06   -.505E-14 -.137E-14 -.374E-19   0.542E-19 0.542E-19 -.434E-19   0.961E-10 -.156E-09 0.132E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000174      0.000192      0.000000
      1.21365      0.70070      0.00000        -0.000490      0.000516      0.000000
      2.41713      0.01105      3.40000         0.000174     -0.000192     -0.000000
     -0.01017      1.41245      3.40000         0.000490     -0.000516     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.79609279 eV

  energy  without entropy=      -36.79609279  energy(sigma->0) =      -36.79609279



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


    POTLOK:  cpu time      0.0042: real time      0.0042


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


 stress matrix after NEB project (eV)
      4.61098     -0.00101      0.00000
     -0.00101      4.60887      0.00000
      0.00000      0.00000      0.67777
  FORCES: max atom, RMS     0.000712    0.000536
  FORCE total and by dimension    0.001071    0.000516
  Stress total and by dimension    6.554554    4.610979
     LOOP+:  cpu time      2.5527: real time      2.5618
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    32738. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       1167. kBytes
   fftplans                                :        391. kBytes
   grid                                    :        573. kBytes
   one-center                              :          3. kBytes
   wavefun                                 :        604. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.552
                            User time (sec):        3.356
                          System time (sec):        0.196
                         Elapsed time (sec):        3.600
  
                   Maximum memory used (kb):       60088.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         4621
                          Major page faults:            1
                 Voluntary context switches:          669
