 vasp.6.5.1 10Mar25 (build Nov 16 2025 23:53:09) complex                         
 executed on             LinuxGNU date 2025.12.18  17:48:53
 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 = 460
   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=    0.0104 (will be added to EATOM!!)


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


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

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

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

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



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


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

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


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

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


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


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


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

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


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


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


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


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

                                     Primitive cell                                     

  volume of cell :      11.2461

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

  length of vectors
     2.514809711  2.514809711  2.514809711     0.487012940  0.487012940  0.487012940

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

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

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



 KPOINTS: C                                       

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.056235410  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.056235410  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.056235410     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.056235410  0.056235410  0.056235410

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     10 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      6.000000
  0.400000  0.000000  0.000000      6.000000
  0.200000  0.200000  0.000000     12.000000
  0.400000  0.200000  0.000000     24.000000
  0.400000  0.400000  0.000000     12.000000
  0.200000  0.200000  0.200000      8.000000
  0.400000  0.200000  0.200000     24.000000
  0.400000  0.400000  0.200000     24.000000
  0.400000  0.400000  0.400000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.056235  0.000000  0.000000      6.000000
  0.112471  0.000000  0.000000      6.000000
  0.056235  0.056235  0.000000     12.000000
  0.112471  0.056235  0.000000     24.000000
  0.112471  0.112471  0.000000     12.000000
  0.056235  0.056235  0.056235      8.000000
  0.112471  0.056235  0.056235     24.000000
  0.112471  0.112471  0.056235     24.000000
  0.112471  0.112471  0.112471      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     10   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5958
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               8
   NGX,Y,Z   is equivalent  to a cutoff of  13.09, 13.09, 13.09 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.18, 26.18, 26.18 a.u.

 SYSTEM =  opt                                     
 POSCAR =  C                                       

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  460.0 eV  33.81 Ry    5.81 a.u.   6.22  6.22  6.22*2*pi/ulx,y,z
   ENINI  =  460.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    120;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.289E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      32.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

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

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= false  ! write potential to hdf5 file
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate

 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential

Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used


 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter

 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      460.00
  volume of cell :       44.98
      direct lattice vectors                 reciprocal lattice vectors
     3.556478000  0.000000000  0.000000000     0.281177052  0.000000000  0.000000000
     0.000000000  3.556478000  0.000000000     0.000000000  0.281177052  0.000000000
     0.000000000  0.000000000  3.556478000     0.000000000  0.000000000  0.281177052

  length of vectors
     3.556478000  3.556478000  3.556478000     0.281177052  0.281177052  0.281177052



 k-points in units of 2pi/SCALE and weight: C                                       
   0.00000000  0.00000000  0.00000000       0.008
   0.05623541  0.00000000  0.00000000       0.048
   0.11247082  0.00000000  0.00000000       0.048
   0.05623541  0.05623541  0.00000000       0.096
   0.11247082  0.05623541  0.00000000       0.192
   0.11247082  0.11247082  0.00000000       0.096
   0.05623541  0.05623541  0.05623541       0.064
   0.11247082  0.05623541  0.05623541       0.192
   0.11247082  0.11247082  0.05623541       0.192
   0.11247082  0.11247082  0.11247082       0.064

 k-points in reciprocal lattice and weights: C                                       
   0.00000000  0.00000000  0.00000000       0.008
   0.20000000  0.00000000  0.00000000       0.048
   0.40000000  0.00000000  0.00000000       0.048
   0.20000000  0.20000000  0.00000000       0.096
   0.40000000  0.20000000  0.00000000       0.192
   0.40000000  0.40000000  0.00000000       0.096
   0.20000000  0.20000000  0.20000000       0.064
   0.40000000  0.20000000  0.20000000       0.192
   0.40000000  0.40000000  0.20000000       0.192
   0.40000000  0.40000000  0.40000000       0.064

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

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



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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1021
 k-point     2 :   0.2000 0.0000 0.0000  plane waves:    1001
 k-point     3 :   0.4000 0.0000 0.0000  plane waves:    1004
 k-point     4 :   0.2000 0.2000 0.0000  plane waves:    1009
 k-point     5 :   0.4000 0.2000 0.0000  plane waves:    1016
 k-point     6 :   0.4000 0.4000 0.0000  plane waves:    1016
 k-point     7 :   0.2000 0.2000 0.2000  plane waves:    1009
 k-point     8 :   0.4000 0.2000 0.2000  plane waves:    1004
 k-point     9 :   0.4000 0.4000 0.2000  plane waves:     999
 k-point    10 :   0.4000 0.4000 0.4000  plane waves:    1015

 maximum and minimum number of plane-waves per node :       262      243

 maximum number of plane-waves:      1021
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


 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    31534. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        198. kBytes
   fftplans                                :        470. kBytes
   grid                                    :        684. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        176. kBytes

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

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


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


 Maximum index for augmentation-charges          554 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0006: real time      0.0006


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




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


    POTLOK:  cpu time      0.0039: real time      0.0039
    SETDIJ:  cpu time      0.0011: real time      0.0011
     EDDAV:  cpu time      0.0460: real time      0.0461
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0513: real time      0.0515

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.5167132E+02  (-0.1686946E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00173398
  eigenvalues    EBANDS =       117.92379030
  atomic energy  EATOM  =      1177.16494979
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        51.67132099 eV

  energy without entropy =       51.67305497  energy(sigma->0) =       51.67218798


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




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


     EDDAV:  cpu time      0.0620: real time      0.0621
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0620: real time      0.0622

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1245141E+03  (-0.1203104E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -6.59203585
  atomic energy  EATOM  =      1177.16494979
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.84277118 eV

  energy without entropy =      -72.84277118  energy(sigma->0) =      -72.84277118


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




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


     EDDAV:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0573: real time      0.0575

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.2500744E+01  (-0.2498456E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -9.09277967
  atomic energy  EATOM  =      1177.16494979
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.34351500 eV

  energy without entropy =      -75.34351500  energy(sigma->0) =      -75.34351500


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




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


     EDDAV:  cpu time      0.0627: real time      0.0629
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0628: real time      0.0630

 eigenvalue-minimisations  :   684
 total energy-change (2. order) :-0.1577719E-01  (-0.1577438E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -9.10855686
  atomic energy  EATOM  =      1177.16494979
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.35929219 eV

  energy without entropy =      -75.35929219  energy(sigma->0) =      -75.35929219


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




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


     EDDAV:  cpu time      0.0505: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0068: real time      0.0068
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0575: real time      0.0576

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2110233E-03  (-0.2110070E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.8053425 magnetization 

 Broyden mixing:
  rms(total) = 0.11301E+01    rms(broyden)= 0.11300E+01
  rms(prec ) = 0.23592E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -9.10876788
  atomic energy  EATOM  =      1177.16494979
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.35950321 eV

  energy without entropy =      -75.35950321  energy(sigma->0) =      -75.35950321


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0065: real time      0.0066
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.0613: real time      0.0615

 eigenvalue-minimisations  :   540
 total energy-change (2. order) : 0.1963247E+01  (-0.1330851E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7863356 magnetization 

 Broyden mixing:
  rms(total) = 0.67825E+00    rms(broyden)= 0.67825E+00
  rms(prec ) = 0.13041E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3421
  2.3421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -85.06002503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.21561019
  PAW double counting   =      1529.90671997    -1534.94390656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.32391823
  atomic energy  EATOM  =      1177.16494979
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.39625584 eV

  energy without entropy =      -73.39625584  energy(sigma->0) =      -73.39625584


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.0531: real time      0.0532
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0064: real time      0.0064
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0642: real time      0.0643

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.6619000E+00  (-0.1538150E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7654055 magnetization 

 Broyden mixing:
  rms(total) = 0.15414E+00    rms(broyden)= 0.15412E+00
  rms(prec ) = 0.18258E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2739
  1.9969  2.5510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -104.96738668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.04182180
  PAW double counting   =      2793.53764712    -2799.03829144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        26.53042594
  atomic energy  EATOM  =      1177.16494979
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.73435589 eV

  energy without entropy =      -72.73435589  energy(sigma->0) =      -72.73435589


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.0569: real time      0.0570
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0065: real time      0.0065
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0680: real time      0.0681

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.5986430E-02  (-0.2534274E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7656713 magnetization 

 Broyden mixing:
  rms(total) = 0.80684E-02    rms(broyden)= 0.80550E-02
  rms(prec ) = 0.14263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9723
  1.2909  2.4985  2.1274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -105.20240578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.08473483
  PAW double counting   =      3149.63262451    -3155.01314913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        26.59642589
  atomic energy  EATOM  =      1177.16494979
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74034232 eV

  energy without entropy =      -72.74034232  energy(sigma->0) =      -72.74034232


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




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


    POTLOK:  cpu time      0.0034: real time      0.0034
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.0544: real time      0.0545
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0064: real time      0.0065
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0657: real time      0.0659

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.1275800E-03  (-0.3291800E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7657687 magnetization 

 Broyden mixing:
  rms(total) = 0.35584E-02    rms(broyden)= 0.35578E-02
  rms(prec ) = 0.59100E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1032
  1.0076  2.0422  2.8047  2.5582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -105.06275182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.07290247
  PAW double counting   =      3148.61456829    -3153.98438642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        26.45777021
  atomic energy  EATOM  =      1177.16494979
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74046990 eV

  energy without entropy =      -72.74046990  energy(sigma->0) =      -72.74046990


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




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


    POTLOK:  cpu time      0.0034: real time      0.0034
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.0579: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0064: real time      0.0064
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0690: real time      0.0692

 eigenvalue-minimisations  :   636
 total energy-change (2. order) :-0.7506390E-04  (-0.6905332E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7657646 magnetization 

 Broyden mixing:
  rms(total) = 0.20282E-03    rms(broyden)= 0.20237E-03
  rms(prec ) = 0.37201E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9463
  2.8525  2.4978  2.0376  1.0229  1.3207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -105.11801444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.07814258
  PAW double counting   =      3140.98045930    -3146.34947854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        26.50691876
  atomic energy  EATOM  =      1177.16494979
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74054496 eV

  energy without entropy =      -72.74054496  energy(sigma->0) =      -72.74054496


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




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


    POTLOK:  cpu time      0.0034: real time      0.0034
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.0478: real time      0.0479
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0524: real time      0.0525

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.1084190E-06  (-0.4980129E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7657646 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -105.12363836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.07866179
  PAW double counting   =      3141.46838529    -3146.83750146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        26.51212052
  atomic energy  EATOM  =      1177.16494979
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.74054486 eV

  energy without entropy =      -72.74054486  energy(sigma->0) =      -72.74054486


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.2587       2 -45.2587       3 -45.2587       4 -45.2587       5 -45.2587
       6 -45.2587       7 -45.2587       8 -45.2587



 E-fermi :  10.1265     XC(G=0): -13.2942     alpha+bet :-17.8237

 val. band max:        9.8549965973   @ k =   0.0000   0.0000   0.0000
 cond. band min:      14.0445511715   @ k =   0.2000   0.0000   0.0000
 fundamental gap:      4.1895545742
 Fermi energy:        10.1265035475

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7380      2.00000
      2      -2.9694      2.00000
      3      -2.9694      2.00000
      4      -2.9694      2.00000
      5      -2.9694      2.00000
      6      -2.9694      2.00000
      7      -2.9694      2.00000
      8       3.5046      2.00000
      9       3.5046      2.00000
     10       3.5046      2.00000
     11       3.5046      2.00000
     12       3.5046      2.00000
     13       3.5046      2.00000
     14       9.8550      2.00000
     15       9.8550      2.00000
     16       9.8550      2.00000
     17      14.6322      0.00000
     18      14.6322      0.00000
     19      14.6322      0.00000
     20      14.6322      0.00000
     21      14.6322      0.00000
     22      14.6322      0.00000
     23      15.4734      0.00000
     24      15.4734      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3669      2.00000
      2      -5.9790      2.00000
      3      -2.7415      2.00000
      4      -2.7415      2.00000
      5      -2.7415      2.00000
      6      -2.7415      2.00000
      7       0.3821      2.00000
      8       2.7891      2.00000
      9       2.7891      2.00000
     10       2.7891      2.00000
     11       2.7891      2.00000
     12       3.8666      2.00000
     13       3.8666      2.00000
     14       8.6170      2.00000
     15       8.6170      2.00000
     16       8.9849      2.00000
     17      14.0446      0.00000
     18      15.1954      0.00000
     19      16.0550      0.00000
     20      16.0550      0.00000
     21      16.0550      0.00000
     22      16.0550      0.00000
     23      16.0870      0.00000
     24      17.0306      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2608      2.00000
      2      -8.4461      2.00000
      3      -2.2671      2.00000
      4      -2.2671      2.00000
      5      -2.2671      2.00000
      6      -2.2671      2.00000
      7       1.6603      2.00000
      8       1.6603      2.00000
      9       1.6603      2.00000
     10       1.6603      2.00000
     11       3.7563      2.00000
     12       4.9281      2.00000
     13       4.9281      2.00000
     14       6.6013      2.00000
     15       6.6013      2.00000
     16       6.7645      2.00000
     17      14.1113      0.00000
     18      14.6034      0.00000
     19      18.5745      0.00000
     20      19.2806      0.00000
     21      19.2806      0.00000
     22      19.2806      0.00000
     23      19.2806      0.00000
     24      19.9695      0.00000

 k-point     4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.9972      2.00000
      2      -5.6598      2.00000
      3      -5.6598      2.00000
      4      -2.9114      2.00000
      5      -2.3049      2.00000
      6       0.2918      2.00000
      7       0.2918      2.00000
      8       1.0049      2.00000
      9       3.0156      2.00000
     10       3.0156      2.00000
     11       3.5096      2.00000
     12       3.5096      2.00000
     13       4.1161      2.00000
     14       6.9072      2.00000
     15       7.5050      2.00000
     16       9.3768      2.00000
     17      15.2291      0.00000
     18      15.5199      0.00000
     19      15.5199      0.00000
     20      16.2214      0.00000
     21      17.2530      0.00000
     22      17.3919      0.00000
     23      17.3919      0.00000
     24      17.5749      0.00000

 k-point     5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8967      2.00000
      2      -8.0951      2.00000
      3      -4.7604      2.00000
      4      -3.5765      2.00000
      5      -1.4311      2.00000
      6      -0.3513      2.00000
      7       0.4618      2.00000
      8       1.4688      2.00000
      9       2.7534      2.00000
     10       3.4191      2.00000
     11       3.9985      2.00000
     12       4.0068      2.00000
     13       4.7948      2.00000
     14       5.4863      2.00000
     15       5.5987      2.00000
     16       7.9426      2.00000
     17      15.5882      0.00000
     18      16.0207      0.00000
     19      17.1147      0.00000
     20      18.8647      0.00000
     21      19.3241      0.00000
     22      19.6728      0.00000
     23      19.7484      0.00000
     24      19.9133      0.00000

 k-point     6 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.8161      2.00000
      2      -7.0638      2.00000
      3      -7.0638      2.00000
      4      -5.4474      2.00000
      5      -0.3361      2.00000
      6       0.9226      2.00000
      7       1.1383      2.00000
      8       1.1383      2.00000
      9       2.2989      2.00000
     10       2.2989      2.00000
     11       2.8422      2.00000
     12       3.8040      2.00000
     13       5.7718      2.00000
     14       6.0413      2.00000
     15       6.0413      2.00000
     16       7.8542      2.00000
     17      16.8655      0.00000
     18      18.3922      0.00000
     19      18.4976      0.00000
     20      18.7844      0.00000
     21      18.7844      0.00000
     22      18.8337      0.00000
     23      18.8337      0.00000
     24      20.4240      0.00000

 k-point     7 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -10.6293      2.00000
      2      -5.3642      2.00000
      3      -5.3642      2.00000
      4      -5.3642      2.00000
      5      -0.4285      2.00000
      6      -0.4285      2.00000
      7      -0.4285      2.00000
      8       2.2795      2.00000
      9       2.2795      2.00000
     10       2.2795      2.00000
     11       4.4499      2.00000
     12       4.4499      2.00000
     13       4.4499      2.00000
     14       4.9446      2.00000
     15       8.5213      2.00000
     16       8.5213      2.00000
     17      15.4373      0.00000
     18      15.4373      0.00000
     19      15.4373      0.00000
     20      17.2031      0.00000
     21      17.2031      0.00000
     22      17.6644      0.00000
     23      19.4619      0.00000
     24      19.4619      0.00000

 k-point     8 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -9.5350      2.00000
      2      -7.7496      2.00000
      3      -4.6516      2.00000
      4      -4.6516      2.00000
      5      -1.8860      2.00000
      6      -1.8860      2.00000
      7       1.0125      2.00000
      8       2.4671      2.00000
      9       2.4671      2.00000
     10       2.7747      2.00000
     11       4.4716      2.00000
     12       4.4716      2.00000
     13       5.1244      2.00000
     14       5.4181      2.00000
     15       6.8909      2.00000
     16       7.6390      2.00000
     17      15.9849      0.00000
     18      16.6706      0.00000
     19      17.3386      0.00000
     20      17.3386      0.00000
     21      19.2129      0.00000
     22      19.2961      0.00000
     23      20.9369      0.00000
     24      20.9383      0.00000

 k-point     9 :       0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -8.4647      2.00000
      2      -6.7490      2.00000
      3      -6.7490      2.00000
      4      -5.3184      2.00000
      5      -2.4062      2.00000
      6      -1.0367      2.00000
      7      -1.0367      2.00000
      8       0.6072      2.00000
      9       3.4420      2.00000
     10       4.4889      2.00000
     11       4.4889      2.00000
     12       5.9277      2.00000
     13       5.9839      2.00000
     14       6.1665      2.00000
     15       6.1665      2.00000
     16       7.6938      2.00000
     17      17.1387      0.00000
     18      17.8939      0.00000
     19      17.8939      0.00000
     20      18.2208      0.00000
     21      18.5298      0.00000
     22      19.2360      0.00000
     23      19.2360      0.00000
     24      19.3889      0.00000

 k-point    10 :       0.4000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -7.4429      2.00000
      2      -5.9705      2.00000
      3      -5.9705      2.00000
      4      -5.9705      2.00000
      5      -3.0603      2.00000
      6      -3.0603      2.00000
      7      -3.0603      2.00000
      8      -1.6269      2.00000
      9       6.1237      2.00000
     10       6.1237      2.00000
     11       6.1237      2.00000
     12       6.5413      2.00000
     13       6.5413      2.00000
     14       6.5413      2.00000
     15       7.2096      2.00000
     16       7.2096      2.00000
     17      17.7940      0.00000
     18      17.7940      0.00000
     19      17.7940      0.00000
     20      18.3165      0.00000
     21      18.3165      0.00000
     22      18.7211      0.00000
     23      19.2602      0.00000
     24      19.2602      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
  9.426  12.517  -0.000   0.000  -0.000   0.000  -0.000   0.000
 12.517  16.620  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -3.654  -0.000  -0.000   7.158   0.000   0.000
  0.000   0.000  -0.000  -3.654   0.000   0.000   7.158  -0.000
 -0.000  -0.000  -0.000   0.000  -3.654   0.000  -0.000   7.158
  0.000   0.000   7.158   0.000   0.000 -16.113  -0.000  -0.000
 -0.000  -0.000   0.000   7.158  -0.000  -0.000 -16.113   0.000
  0.000   0.000   0.000  -0.000   7.158  -0.000   0.000 -16.113
 total augmentation occupancy for first ion, spin component:           1
  7.656  -3.411   0.000   0.000   0.000   0.000   0.000   0.000
 -3.411   1.603   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   1.578  -0.000  -0.000   0.131  -0.000  -0.000
  0.000   0.000  -0.000   1.578   0.000  -0.000   0.131   0.000
  0.000  -0.000  -0.000  -0.000   1.578   0.000   0.000   0.131
  0.000  -0.000   0.131   0.000  -0.000   0.012  -0.000   0.000
  0.000   0.000   0.000   0.131   0.000   0.000   0.012   0.000
  0.000   0.000   0.000   0.000   0.131  -0.000  -0.000   0.012


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


    CHARGE:  cpu time      0.0067: real time      0.0067
    FORLOC:  cpu time      0.0002: real time      0.0002
    FORNL :  cpu time      0.0071: real time      0.0071
    STRESS:  cpu time      0.0233: real time      0.0233
    FORCOR:  cpu time      0.0031: real time      0.0031
    FORHAR:  cpu time      0.0010: real time      0.0010
    MIXING:  cpu time      0.0002: real time      0.0002
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   116.87182   116.87182   116.87182
  Ewald    -465.29257  -465.29257  -465.29257     0.00000    -0.00000     0.00000
  Hartree    35.04140    35.04140    35.04140    -0.00000    -0.00000    -0.00000
  E(xc)    -121.99652  -121.99652  -121.99652    -0.00000    -0.00000     0.00000
  Local     -43.55952   -43.55952   -43.55952     0.00000    -0.00000     0.00000
  n-local   -28.90980   -29.62552   -29.14381     0.73832     0.63435     0.42467
  augment    -2.93280    -2.93280    -2.93280    -0.00000    -0.00000     0.00000
  Kinetic   502.36834   516.91895   518.99800    -5.39355    -5.15284    -3.54067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.66719     1.66719     1.66719     0.00000    -0.00000     0.00000
  in kB      59.37949    59.37949    59.37949     0.00000    -0.00000     0.00000
  external pressure =       59.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      460.00
  volume of cell :       44.98
      direct lattice vectors                 reciprocal lattice vectors
     3.556478000  0.000000000  0.000000000     0.281177052  0.000000000  0.000000000
     0.000000000  3.556478000  0.000000000     0.000000000  0.281177052  0.000000000
     0.000000000  0.000000000  3.556478000     0.000000000  0.000000000  0.281177052

  length of vectors
     3.556478000  3.556478000  3.556478000     0.281177052  0.281177052  0.281177052


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.476E-13 0.136E-14 0.243E-13   -.177E-13 -.724E-14 0.547E-14   0.246E-16 0.535E-17 0.129E-16   -.403E-14 -.160E-14 -.109E-13
   -.288E-14 -.211E-12 0.388E-12   -.129E-13 -.750E-14 0.725E-14   -.199E-16 -.122E-16 -.138E-16   0.843E-14 -.702E-14 -.599E-14
   0.478E-13 0.252E-13 0.458E-13   -.502E-14 0.888E-15 0.136E-13   0.233E-16 0.132E-16 0.334E-16   -.468E-14 -.814E-15 -.119E-13
   -.111E-13 -.506E-12 0.768E-12   0.131E-14 0.882E-15 0.122E-13   -.168E-16 0.466E-17 -.339E-16   0.879E-14 -.353E-14 -.740E-14
   0.546E-13 0.142E-14 0.769E-12   0.266E-14 -.888E-15 -.118E-13   -.661E-17 -.158E-16 0.453E-17   -.817E-14 -.536E-15 -.113E-13
   -.386E-13 0.187E-12 0.328E-13   -.270E-14 0.219E-15 -.132E-13   -.986E-17 0.226E-16 -.692E-17   -.402E-14 -.709E-14 -.687E-14
   0.624E-13 0.370E-12 0.373E-12   0.154E-13 0.724E-14 -.724E-14   0.810E-17 0.537E-17 0.299E-16   -.761E-14 -.421E-15 -.104E-13
   -.386E-13 0.209E-12 0.507E-13   0.102E-13 0.727E-14 -.564E-14   -.260E-17 0.637E-17 -.339E-16   -.424E-14 -.226E-14 -.530E-14
 -----------------------------------------------------------------------------------------------
   0.121E-12 0.763E-13 0.245E-11   -.882E-14 0.873E-15 0.569E-15   0.157E-18 0.296E-16 -.786E-17   -.155E-13 -.233E-13 -.700E-13


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


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -72.74054486 eV

  energy  without entropy=      -72.74054486  energy(sigma->0) =      -72.74054486



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


    POTLOK:  cpu time      0.0044: real time      0.0044


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


 stress matrix after NEB project (eV)
      1.66719     -0.00000      0.00000
      0.00000      1.66719      0.00000
     -0.00000     -0.00000      1.66719
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    2.887666    1.667194
     LOOP+:  cpu time      0.7197: real time      0.7214
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    31534. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        198. kBytes
   fftplans                                :        470. kBytes
   grid                                    :        684. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        176. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.431
                            User time (sec):        1.234
                          System time (sec):        0.197
                         Elapsed time (sec):        1.522
  
                   Maximum memory used (kb):       59956.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         4299
                          Major page faults:            0
                 Voluntary context switches:          954
