./iterations/neb0_image02_iter274_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.30  09:17:31
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 0.73 1.11 0.32

 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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
 
 POTCAR:    PAW_PBE Si 05Jan2001                  
  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
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Si 05Jan2001                  :
 energy of atom  2       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.456  0.268  0.487-   6 1.63   5 1.64
   2  0.535  0.494  0.365-   6 1.64   8 1.65
   3  0.311  0.358  0.699-   7 1.65   5 1.65
   4  0.254  0.612  0.609-  18 0.96   7 1.66
   5  0.326  0.241  0.583-   9 1.49  10 1.50   1 1.64   3 1.65
   6  0.584  0.350  0.428-  11 1.49  12 1.50   1 1.63   2 1.64
   7  0.241  0.502  0.734-  13 1.49  14 1.49   3 1.65   4 1.66
   8  0.565  0.656  0.356-  15 1.48  16 1.49  17 1.50   2 1.65
   9  0.347  0.110  0.652-   5 1.49
  10  0.204  0.238  0.497-   5 1.50
  11  0.642  0.268  0.318-   6 1.49
  12  0.682  0.375  0.538-   6 1.50
  13  0.094  0.484  0.753-   7 1.49
  14  0.311  0.553  0.856-   7 1.49
  15  0.439  0.721  0.313-   8 1.48
  16  0.674  0.684  0.259-   8 1.49
  17  0.604  0.708  0.491-   8 1.50
  18  0.341  0.650  0.593-   4 0.96
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    10.0000000000
  
  Lattice vectors:
  
 A1 = (  10.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  10.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  10.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

  direct lattice vectors                    reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.455869730  0.268108260  0.487345510
     0.535216910  0.494207090  0.365407100
     0.311267110  0.357660670  0.698580670
     0.253989800  0.611679420  0.608859900
     0.325700910  0.240669660  0.583376520
     0.583785340  0.350088860  0.427772400
     0.240900440  0.502389930  0.733690500
     0.564975550  0.655765190  0.356027490
     0.347126530  0.110478430  0.651876370
     0.203833020  0.237925370  0.496814880
     0.642101900  0.268020640  0.318282710
     0.682067820  0.374763490  0.537728700
     0.094270040  0.483978440  0.753220990
     0.310857520  0.553172890  0.855572890
     0.439090290  0.721406290  0.313133760
     0.674334500  0.684018490  0.258581100
     0.603759020  0.708210420  0.491299270
     0.340940010  0.649974680  0.593487000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.050000000  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.050000  0.000000  0.000000      1.000000
  0.000000  0.050000  0.000000      1.000000
  0.000000  0.000000  0.050000      1.000000
  0.050000  0.050000  0.000000      1.000000
  0.000000  0.050000  0.050000      1.000000
  0.050000  0.000000  0.050000      1.000000
  0.050000  0.050000  0.050000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=     35
   number of dos      NEDOS =    301   number of ions     NIONS =     18
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 125000
   max r-space proj   IRMAX =   1427   max aug-charges    IRDMAX=   4378
   dimension x,y,z NGX =    50 NGY =   50 NGZ =   50
   dimension x,y,z NGXF=   100 NGYF=  100 NGZF=  100
   support grid    NGXF=   100 NGYF=  100 NGZF=  100
   ions per type =               4   4  10
   NGX,Y,Z   is equivalent  to a cutoff of   8.31,  8.31,  8.31 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.62, 16.62, 16.62 a.u.

 SYSTEM =  No title                                
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  16.31 16.31 16.31*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    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=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.2E-01   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=  -0.229E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  16.00 28.09  1.00
  Ionic Valenz
   ZVAL   =   6.00  4.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   0.73  1.11  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      50.0000    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
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   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 =  0.71E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      55.56       374.91
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.603112  1.139717  4.949043  0.363744
  Thomas-Fermi vector in A             =   1.655972
 
 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
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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



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


 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           10
 real space projection 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.125
   0.05000000  0.00000000  0.00000000       0.125
   0.00000000  0.05000000  0.00000000       0.125
   0.00000000  0.00000000  0.05000000       0.125
   0.05000000  0.05000000  0.00000000       0.125
   0.00000000  0.05000000  0.05000000       0.125
   0.05000000  0.00000000  0.05000000       0.125
   0.05000000  0.05000000  0.05000000       0.125
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.125
   0.00000000  0.50000000  0.00000000       0.125
   0.00000000  0.00000000  0.50000000       0.125
   0.50000000  0.50000000  0.00000000       0.125
   0.00000000  0.50000000  0.50000000       0.125
   0.50000000  0.00000000  0.50000000       0.125
   0.50000000  0.50000000  0.50000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.45586973  0.26810826  0.48734551
   0.53521691  0.49420709  0.36540710
   0.31126711  0.35766067  0.69858067
   0.25398980  0.61167942  0.60885990
   0.32570091  0.24066966  0.58337652
   0.58378534  0.35008886  0.42777240
   0.24090044  0.50238993  0.73369050
   0.56497555  0.65576519  0.35602749
   0.34712653  0.11047843  0.65187637
   0.20383302  0.23792537  0.49681488
   0.64210190  0.26802064  0.31828271
   0.68206782  0.37476349  0.53772870
   0.09427004  0.48397844  0.75322099
   0.31085752  0.55317289  0.85557289
   0.43909029  0.72140629  0.31313376
   0.67433450  0.68401849  0.25858110
   0.60375902  0.70821042  0.49129927
   0.34094001  0.64997468  0.59348700
 
 position of ions in cartesian coordinates  (Angst):
   4.55869730  2.68108260  4.87345510
   5.35216910  4.94207090  3.65407100
   3.11267110  3.57660670  6.98580670
   2.53989800  6.11679420  6.08859900
   3.25700910  2.40669660  5.83376520
   5.83785340  3.50088860  4.27772400
   2.40900440  5.02389930  7.33690500
   5.64975550  6.55765190  3.56027490
   3.47126530  1.10478430  6.51876370
   2.03833020  2.37925370  4.96814880
   6.42101900  2.68020640  3.18282710
   6.82067820  3.74763490  5.37728700
   0.94270040  4.83978440  7.53220990
   3.10857520  5.53172890  8.55572890
   4.39090290  7.21406290  3.13133760
   6.74334500  6.84018490  2.58581100
   6.03759020  7.08210420  4.91299270
   3.40940010  6.49974680  5.93487000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   18037
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   18184
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   18184
 k-point  4 :   0.0000 0.0000 0.5000  plane waves:   18184
 k-point  5 :   0.5000 0.5000 0.0000  plane waves:   18176
 k-point  6 :   0.0000 0.5000 0.5000  plane waves:   18176
 k-point  7 :   0.5000 0.0000 0.5000  plane waves:   18176
 k-point  8 :   0.5000 0.5000 0.5000  plane waves:   18048

 maximum and minimum number of plane-waves per node :     18184    18037

 maximum number of plane-waves:     18184
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   16   IZMAX=   16
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -16

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    70 to avoid them
 WARNING: aliasing errors must be expected set NGY to    70 to avoid them
 WARNING: aliasing errors must be expected set NGZ to    70 to avoid them

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


 total amount of memory used by VASP MPI-rank0   218268. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1518. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =100   NGY  =100   NGZ  =100)
  gives a total of  35937 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      50.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1349
 Maximum index for augmentation-charges         4067 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.177
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3



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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.3654597E+03  (-0.1429550E+04)
 number of electron      50.0000000 magnetization 
 augmentation part       50.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2620.86897621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77560371
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.00845368
  eigenvalues    EBANDS =      -271.95265272
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       365.45970140 eV

  energy without entropy =      365.46815508  energy(sigma->0) =      365.46251930


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




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



 eigenvalue-minimisations  :   853
 total energy-change (2. order) :-0.3631129E+03  (-0.3509325E+03)
 number of electron      50.0000000 magnetization 
 augmentation part       50.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2620.86897621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77560371
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00256048
  eigenvalues    EBANDS =      -635.07652764
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.34684063 eV

  energy without entropy =        2.34428015  energy(sigma->0) =        2.34598714


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




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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.9777595E+02  (-0.9743432E+02)
 number of electron      50.0000000 magnetization 
 augmentation part       50.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2620.86897621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77560371
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02246977
  eigenvalues    EBANDS =      -732.87238836
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.42911079 eV

  energy without entropy =      -95.45158056  energy(sigma->0) =      -95.43660071


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.4787288E+01  (-0.4775982E+01)
 number of electron      50.0000000 magnetization 
 augmentation part       50.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2620.86897621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77560371
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02829530
  eigenvalues    EBANDS =      -737.66550234
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.21639924 eV

  energy without entropy =     -100.24469455  energy(sigma->0) =     -100.22583101


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.9478989E-01  (-0.9475661E-01)
 number of electron      49.9999975 magnetization 
 augmentation part        2.6714140 magnetization 

 Broyden mixing:
  rms(total) = 0.22161E+01    rms(broyden)= 0.22151E+01
  rms(prec ) = 0.27282E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2620.86897621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77560371
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02798525
  eigenvalues    EBANDS =      -737.75998218
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.31118913 eV

  energy without entropy =     -100.33917439  energy(sigma->0) =     -100.32051755


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




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



 eigenvalue-minimisations  :   677
 total energy-change (2. order) : 0.8654402E+01  (-0.3095789E+01)
 number of electron      49.9999981 magnetization 
 augmentation part        2.1079903 magnetization 

 Broyden mixing:
  rms(total) = 0.11678E+01    rms(broyden)= 0.11675E+01
  rms(prec ) = 0.13002E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1639
  1.1639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2723.91711601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.55765758
  PAW double counting   =      3095.80135900    -3034.20930128
  entropy T*S    EENTRO =         0.02874283
  eigenvalues    EBANDS =      -631.34264301
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.65678738 eV

  energy without entropy =      -91.68553021  energy(sigma->0) =      -91.66636833


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8111254E+00  (-0.1808903E+00)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0199136 magnetization 

 Broyden mixing:
  rms(total) = 0.48428E+00    rms(broyden)= 0.48421E+00
  rms(prec ) = 0.58969E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2571
  1.1432  1.3710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2750.02100904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.64863014
  PAW double counting   =      4710.97575182    -4649.48886673
  entropy T*S    EENTRO =         0.02717614
  eigenvalues    EBANDS =      -606.41185785
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.84566202 eV

  energy without entropy =      -90.87283816  energy(sigma->0) =      -90.85472073


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.3767251E+00  (-0.5438828E-01)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0423825 magnetization 

 Broyden mixing:
  rms(total) = 0.17011E+00    rms(broyden)= 0.17009E+00
  rms(prec ) = 0.22964E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4649
  2.1913  1.1018  1.1018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2764.70736647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.87770381
  PAW double counting   =      5412.81753211    -5351.32829826
  entropy T*S    EENTRO =         0.02428267
  eigenvalues    EBANDS =      -592.57730431
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.46893694 eV

  energy without entropy =      -90.49321962  energy(sigma->0) =      -90.47703117


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8384894E-01  (-0.1321214E-01)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0464001 magnetization 

 Broyden mixing:
  rms(total) = 0.42539E-01    rms(broyden)= 0.42516E-01
  rms(prec ) = 0.83175E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5257
  2.3973  1.1125  1.1125  1.4803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2780.38573557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.90463211
  PAW double counting   =      5714.03931184    -5652.60272776
  entropy T*S    EENTRO =         0.02329382
  eigenvalues    EBANDS =      -577.78837595
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38508800 eV

  energy without entropy =      -90.40838182  energy(sigma->0) =      -90.39285261


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.3951662E-02  (-0.4685342E-02)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0360741 magnetization 

 Broyden mixing:
  rms(total) = 0.32933E-01    rms(broyden)= 0.32918E-01
  rms(prec ) = 0.55023E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5205
  2.1819  2.1819  0.9439  1.1475  1.1475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2788.54171437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.26448716
  PAW double counting   =      5753.33267530    -5691.91198656
  entropy T*S    EENTRO =         0.02253539
  eigenvalues    EBANDS =      -569.97164676
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38113634 eV

  energy without entropy =      -90.40367173  energy(sigma->0) =      -90.38864813


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




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



 eigenvalue-minimisations  :   618
 total energy-change (2. order) :-0.4606420E-02  (-0.1062197E-02)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0413864 magnetization 

 Broyden mixing:
  rms(total) = 0.12110E-01    rms(broyden)= 0.12101E-01
  rms(prec ) = 0.31392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5297
  2.6398  2.1067  1.0627  1.0627  1.1531  1.1531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2789.02094113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.18002658
  PAW double counting   =      5692.72203338    -5631.26320379
  entropy T*S    EENTRO =         0.02269472
  eigenvalues    EBANDS =      -569.45086602
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38574276 eV

  energy without entropy =      -90.40843748  energy(sigma->0) =      -90.39330766


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




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



 eigenvalue-minimisations  :   637
 total energy-change (2. order) :-0.2072296E-02  (-0.5299390E-03)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0419484 magnetization 

 Broyden mixing:
  rms(total) = 0.12567E-01    rms(broyden)= 0.12563E-01
  rms(prec ) = 0.23365E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5137
  2.6426  2.6426  1.1627  1.1627  0.9608  1.0121  1.0121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2791.86387072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.28590017
  PAW double counting   =      5704.40449571    -5642.94284134
  entropy T*S    EENTRO =         0.02235800
  eigenvalues    EBANDS =      -566.71837037
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38781505 eV

  energy without entropy =      -90.41017305  energy(sigma->0) =      -90.39526772


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




----------------------------------------- Iteration    1(  13)  ---------------------------------------



 eigenvalue-minimisations  :   797
 total energy-change (2. order) :-0.2914733E-02  (-0.2062927E-03)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0404337 magnetization 

 Broyden mixing:
  rms(total) = 0.84574E-02    rms(broyden)= 0.84546E-02
  rms(prec ) = 0.15068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6011
  3.0265  2.4536  2.0861  0.9486  1.1100  1.1100  1.0368  1.0368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2792.94559549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.28419885
  PAW double counting   =      5688.42753423    -5626.96047069
  entropy T*S    EENTRO =         0.02201786
  eigenvalues    EBANDS =      -565.64292805
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39072979 eV

  energy without entropy =      -90.41274765  energy(sigma->0) =      -90.39806907


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




----------------------------------------- Iteration    1(  14)  ---------------------------------------



 eigenvalue-minimisations  :   631
 total energy-change (2. order) :-0.3116764E-02  (-0.1274299E-03)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0393184 magnetization 

 Broyden mixing:
  rms(total) = 0.73089E-02    rms(broyden)= 0.73068E-02
  rms(prec ) = 0.10537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7124
  4.2965  2.5225  2.2956  1.1852  1.1852  1.0418  0.9328  0.9759  0.9759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2794.35294149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.32585909
  PAW double counting   =      5699.48548200    -5638.01738369
  entropy T*S    EENTRO =         0.02184127
  eigenvalues    EBANDS =      -564.28121724
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39384655 eV

  energy without entropy =      -90.41568782  energy(sigma->0) =      -90.40112697


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




----------------------------------------- Iteration    1(  15)  ---------------------------------------



 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1482602E-02  (-0.2943942E-04)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0388897 magnetization 

 Broyden mixing:
  rms(total) = 0.41317E-02    rms(broyden)= 0.41310E-02
  rms(prec ) = 0.63224E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7772
  5.1357  2.6758  2.2613  1.4688  1.0748  1.0748  1.1230  1.1230  0.9177  0.9177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2794.82804262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.33265559
  PAW double counting   =      5696.10897440    -5634.64179238
  entropy T*S    EENTRO =         0.02179116
  eigenvalues    EBANDS =      -563.81342881
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39532915 eV

  energy without entropy =      -90.41712031  energy(sigma->0) =      -90.40259287


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.1575178E-02  (-0.8190127E-04)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0405200 magnetization 

 Broyden mixing:
  rms(total) = 0.39770E-02    rms(broyden)= 0.39726E-02
  rms(prec ) = 0.53937E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8339
  5.7402  2.8022  2.6610  1.6389  1.0622  1.0622  1.1313  1.1313  1.0388  1.0388
  0.8664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2794.73935950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31804927
  PAW double counting   =      5692.01616577    -5630.54632329
  entropy T*S    EENTRO =         0.02189903
  eigenvalues    EBANDS =      -563.89184911
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39690433 eV

  energy without entropy =      -90.41880336  energy(sigma->0) =      -90.40420400


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




----------------------------------------- Iteration    1(  17)  ---------------------------------------



 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.6040488E-03  (-0.2052073E-04)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0401164 magnetization 

 Broyden mixing:
  rms(total) = 0.25492E-02    rms(broyden)= 0.25486E-02
  rms(prec ) = 0.31614E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7523
  6.0427  2.8370  2.4339  1.7971  1.0234  1.0234  1.1456  1.1456  0.9611  0.9611
  0.8283  0.8283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2794.84413391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.32128477
  PAW double counting   =      5695.02931100    -5633.56119946
  entropy T*S    EENTRO =         0.02191984
  eigenvalues    EBANDS =      -563.78920412
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39750838 eV

  energy without entropy =      -90.41942822  energy(sigma->0) =      -90.40481499


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




----------------------------------------- Iteration    1(  18)  ---------------------------------------



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.4338037E-04  (-0.3193086E-05)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0401189 magnetization 

 Broyden mixing:
  rms(total) = 0.18968E-02    rms(broyden)= 0.18966E-02
  rms(prec ) = 0.24721E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8102
  6.5536  3.1161  2.5557  1.9630  1.0696  1.0696  1.1505  1.1505  1.0836  0.9084
  0.9370  0.9873  0.9873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2794.81477800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31921306
  PAW double counting   =      5694.55299232    -5633.08451955
  entropy T*S    EENTRO =         0.02189477
  eigenvalues    EBANDS =      -563.81686785
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39755176 eV

  energy without entropy =      -90.41944652  energy(sigma->0) =      -90.40485001


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------



 eigenvalue-minimisations  :   630
 total energy-change (2. order) :-0.2557390E-03  (-0.5275587E-05)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0398615 magnetization 

 Broyden mixing:
  rms(total) = 0.10798E-02    rms(broyden)= 0.10791E-02
  rms(prec ) = 0.13297E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8387
  6.7912  3.6793  2.5967  2.1979  1.4402  0.9937  0.9937  1.0821  1.0821  1.1413
  1.1413  0.9349  0.9258  0.7421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2794.82611110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31911278
  PAW double counting   =      5696.01215816    -5634.54388593
  entropy T*S    EENTRO =         0.02182147
  eigenvalues    EBANDS =      -563.80541638
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39780750 eV

  energy without entropy =      -90.41962897  energy(sigma->0) =      -90.40508132


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




----------------------------------------- Iteration    1(  20)  ---------------------------------------



 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1090814E-03  (-0.1346816E-05)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0398894 magnetization 

 Broyden mixing:
  rms(total) = 0.64196E-03    rms(broyden)= 0.64185E-03
  rms(prec ) = 0.81815E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8663
  7.2993  4.0140  2.6211  2.3758  1.6500  0.9236  0.9236  1.0876  1.0876  1.1622
  1.1622  0.9586  0.9586  0.8931  0.8779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2794.80449817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31753648
  PAW double counting   =      5695.94046928    -5634.47198939
  entropy T*S    EENTRO =         0.02181257
  eigenvalues    EBANDS =      -563.82576085
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39791658 eV

  energy without entropy =      -90.41972915  energy(sigma->0) =      -90.40518744


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




----------------------------------------- Iteration    1(  21)  ---------------------------------------



 eigenvalue-minimisations  :   461
 total energy-change (2. order) :-0.4635678E-04  (-0.7386962E-06)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0398386 magnetization 

 Broyden mixing:
  rms(total) = 0.41240E-03    rms(broyden)= 0.41227E-03
  rms(prec ) = 0.52319E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9296
  7.6771  4.3087  2.6413  2.2150  2.2150  1.6669  0.9898  0.9898  1.1035  1.1035
  1.1401  1.1401  0.9760  0.9760  0.9234  0.8080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2794.80024061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31758324
  PAW double counting   =      5695.97290791    -5634.50456155
  entropy T*S    EENTRO =         0.02181313
  eigenvalues    EBANDS =      -563.82997856
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39796294 eV

  energy without entropy =      -90.41977607  energy(sigma->0) =      -90.40523398


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------



 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.2953851E-04  (-0.7777156E-06)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0398511 magnetization 

 Broyden mixing:
  rms(total) = 0.32714E-03    rms(broyden)= 0.32689E-03
  rms(prec ) = 0.39701E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9207
  7.7785  4.5150  2.6799  2.6799  2.0519  1.7888  0.9814  0.9814  1.1070  1.1070
  1.1651  1.1651  1.0043  1.0043  0.9246  0.9246  0.7925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2794.79824829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31779288
  PAW double counting   =      5695.49122832    -5634.02304111
  entropy T*S    EENTRO =         0.02183170
  eigenvalues    EBANDS =      -563.83206947
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39799247 eV

  energy without entropy =      -90.41982418  energy(sigma->0) =      -90.40526971


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------



 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4309292E-05  (-0.2077709E-06)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0398511 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.78936231
  -Hartree energ DENC   =     -2794.79693768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31770714
  PAW double counting   =      5695.28773540    -5633.81948795
  entropy T*S    EENTRO =         0.02182803
  eigenvalues    EBANDS =      -563.83335523
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39799678 eV

  energy without entropy =      -90.41982481  energy(sigma->0) =      -90.40527279


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.9892  0.5201
  (the norm of the test charge is              1.0000)
       1 -79.7443       2 -79.7351       3 -79.6322       4 -79.5962       5 -93.1534
       6 -93.1585       7 -92.9639       8 -92.8597       9 -39.6950      10 -39.6482
      11 -39.6606      12 -39.6721      13 -39.5800      14 -39.5383      15 -39.8317
      16 -39.8419      17 -39.8328      18 -44.0382
 
 
 
 E-fermi :  -5.8400     XC(G=0):  -2.6804     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2128      2.00000
      2     -24.0304      2.00000
      3     -23.6868      2.00000
      4     -23.3619      2.00000
      5     -14.1460      2.00000
      6     -13.3367      2.00000
      7     -12.6175      2.00000
      8     -11.6120      2.00000
      9     -10.5687      2.00000
     10      -9.7194      2.00000
     11      -9.4872      2.00000
     12      -9.2511      2.00000
     13      -9.0232      2.00000
     14      -8.6610      2.00000
     15      -8.4495      2.00000
     16      -8.2135      2.00000
     17      -7.9958      2.00000
     18      -7.7057      2.00000
     19      -7.1408      2.00000
     20      -6.8377      2.00000
     21      -6.7473      2.00000
     22      -6.5638      2.00000
     23      -6.3687      2.00119
     24      -6.1742      2.03965
     25      -5.9906      1.95407
     26      -0.1311      0.00000
     27       0.0926      0.00000
     28       0.5140      0.00000
     29       0.6018      0.00000
     30       0.6840      0.00000
     31       1.0825      0.00000
     32       1.4020      0.00000
     33       1.4753      0.00000
     34       1.5535      0.00000
     35       1.7124      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2133      2.00000
      2     -24.0309      2.00000
      3     -23.6873      2.00000
      4     -23.3625      2.00000
      5     -14.1463      2.00000
      6     -13.3370      2.00000
      7     -12.6181      2.00000
      8     -11.6123      2.00000
      9     -10.5684      2.00000
     10      -9.7191      2.00000
     11      -9.4899      2.00000
     12      -9.2513      2.00000
     13      -9.0228      2.00000
     14      -8.6615      2.00000
     15      -8.4498      2.00000
     16      -8.2128      2.00000
     17      -7.9966      2.00000
     18      -7.7067      2.00000
     19      -7.1435      2.00000
     20      -6.8391      2.00000
     21      -6.7477      2.00000
     22      -6.5648      2.00000
     23      -6.3709      2.00113
     24      -6.1676      2.04261
     25      -5.9971      1.97267
     26      -0.0976      0.00000
     27       0.1773      0.00000
     28       0.5553      0.00000
     29       0.6180      0.00000
     30       0.7274      0.00000
     31       0.8656      0.00000
     32       1.2457      0.00000
     33       1.4323      0.00000
     34       1.6046      0.00000
     35       1.7037      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2132      2.00000
      2     -24.0310      2.00000
      3     -23.6873      2.00000
      4     -23.3624      2.00000
      5     -14.1460      2.00000
      6     -13.3369      2.00000
      7     -12.6187      2.00000
      8     -11.6125      2.00000
      9     -10.5664      2.00000
     10      -9.7218      2.00000
     11      -9.4877      2.00000
     12      -9.2519      2.00000
     13      -9.0232      2.00000
     14      -8.6601      2.00000
     15      -8.4500      2.00000
     16      -8.2159      2.00000
     17      -7.9993      2.00000
     18      -7.7045      2.00000
     19      -7.1408      2.00000
     20      -6.8405      2.00000
     21      -6.7502      2.00000
     22      -6.5662      2.00000
     23      -6.3653      2.00129
     24      -6.1754      2.03912
     25      -5.9872      1.94378
     26      -0.1165      0.00000
     27       0.1947      0.00000
     28       0.4958      0.00000
     29       0.5925      0.00000
     30       0.8410      0.00000
     31       0.9921      0.00000
     32       1.0270      0.00000
     33       1.4063      0.00000
     34       1.5504      0.00000
     35       1.6724      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2133      2.00000
      2     -24.0309      2.00000
      3     -23.6873      2.00000
      4     -23.3624      2.00000
      5     -14.1463      2.00000
      6     -13.3367      2.00000
      7     -12.6181      2.00000
      8     -11.6126      2.00000
      9     -10.5686      2.00000
     10      -9.7201      2.00000
     11      -9.4878      2.00000
     12      -9.2530      2.00000
     13      -9.0220      2.00000
     14      -8.6608      2.00000
     15      -8.4501      2.00000
     16      -8.2147      2.00000
     17      -7.9970      2.00000
     18      -7.7059      2.00000
     19      -7.1423      2.00000
     20      -6.8371      2.00000
     21      -6.7479      2.00000
     22      -6.5645      2.00000
     23      -6.3699      2.00116
     24      -6.1753      2.03914
     25      -5.9910      1.95550
     26      -0.1036      0.00000
     27       0.1760      0.00000
     28       0.4948      0.00000
     29       0.5769      0.00000
     30       0.7596      0.00000
     31       0.9987      0.00000
     32       1.1566      0.00000
     33       1.4180      0.00000
     34       1.5409      0.00000
     35       1.6613      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2132      2.00000
      2     -24.0310      2.00000
      3     -23.6872      2.00000
      4     -23.3624      2.00000
      5     -14.1460      2.00000
      6     -13.3369      2.00000
      7     -12.6189      2.00000
      8     -11.6123      2.00000
      9     -10.5658      2.00000
     10      -9.7210      2.00000
     11      -9.4901      2.00000
     12      -9.2517      2.00000
     13      -9.0223      2.00000
     14      -8.6601      2.00000
     15      -8.4500      2.00000
     16      -8.2148      2.00000
     17      -7.9995      2.00000
     18      -7.7048      2.00000
     19      -7.1427      2.00000
     20      -6.8410      2.00000
     21      -6.7497      2.00000
     22      -6.5661      2.00000
     23      -6.3666      2.00125
     24      -6.1682      2.04233
     25      -5.9932      1.96177
     26      -0.0793      0.00000
     27       0.2354      0.00000
     28       0.5285      0.00000
     29       0.6799      0.00000
     30       0.8094      0.00000
     31       0.9440      0.00000
     32       1.1605      0.00000
     33       1.2777      0.00000
     34       1.4576      0.00000
     35       1.5751      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2132      2.00000
      2     -24.0309      2.00000
      3     -23.6874      2.00000
      4     -23.3623      2.00000
      5     -14.1461      2.00000
      6     -13.3366      2.00000
      7     -12.6189      2.00000
      8     -11.6127      2.00000
      9     -10.5660      2.00000
     10      -9.7220      2.00000
     11      -9.4878      2.00000
     12      -9.2534      2.00000
     13      -9.0214      2.00000
     14      -8.6591      2.00000
     15      -8.4504      2.00000
     16      -8.2166      2.00000
     17      -8.0000      2.00000
     18      -7.7041      2.00000
     19      -7.1415      2.00000
     20      -6.8389      2.00000
     21      -6.7500      2.00000
     22      -6.5662      2.00000
     23      -6.3657      2.00128
     24      -6.1759      2.03886
     25      -5.9869      1.94294
     26      -0.0976      0.00000
     27       0.2294      0.00000
     28       0.5575      0.00000
     29       0.6216      0.00000
     30       0.8040      0.00000
     31       0.9791      0.00000
     32       1.1143      0.00000
     33       1.2391      0.00000
     34       1.4859      0.00000
     35       1.6440      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2132      2.00000
      2     -24.0309      2.00000
      3     -23.6873      2.00000
      4     -23.3624      2.00000
      5     -14.1463      2.00000
      6     -13.3367      2.00000
      7     -12.6183      2.00000
      8     -11.6124      2.00000
      9     -10.5681      2.00000
     10      -9.7193      2.00000
     11      -9.4899      2.00000
     12      -9.2526      2.00000
     13      -9.0212      2.00000
     14      -8.6605      2.00000
     15      -8.4502      2.00000
     16      -8.2137      2.00000
     17      -7.9971      2.00000
     18      -7.7061      2.00000
     19      -7.1444      2.00000
     20      -6.8377      2.00000
     21      -6.7477      2.00000
     22      -6.5647      2.00000
     23      -6.3714      2.00112
     24      -6.1677      2.04257
     25      -5.9972      1.97291
     26      -0.0788      0.00000
     27       0.2306      0.00000
     28       0.5801      0.00000
     29       0.6200      0.00000
     30       0.7726      0.00000
     31       0.9866      0.00000
     32       1.2069      0.00000
     33       1.2982      0.00000
     34       1.4173      0.00000
     35       1.6133      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2128      2.00000
      2     -24.0307      2.00000
      3     -23.6869      2.00000
      4     -23.3620      2.00000
      5     -14.1459      2.00000
      6     -13.3363      2.00000
      7     -12.6188      2.00000
      8     -11.6121      2.00000
      9     -10.5652      2.00000
     10      -9.7209      2.00000
     11      -9.4898      2.00000
     12      -9.2527      2.00000
     13      -9.0203      2.00000
     14      -8.6586      2.00000
     15      -8.4499      2.00000
     16      -8.2151      2.00000
     17      -7.9998      2.00000
     18      -7.7037      2.00000
     19      -7.1429      2.00000
     20      -6.8391      2.00000
     21      -6.7492      2.00000
     22      -6.5657      2.00000
     23      -6.3666      2.00125
     24      -6.1679      2.04250
     25      -5.9925      1.95988
     26      -0.0541      0.00000
     27       0.2682      0.00000
     28       0.5032      0.00000
     29       0.6876      0.00000
     30       0.9083      0.00000
     31       1.0695      0.00000
     32       1.1184      0.00000
     33       1.2899      0.00000
     34       1.3532      0.00000
     35       1.5141      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
 13.691 -16.777  -0.028  -0.017  -0.000   0.035   0.022   0.000
-16.777  20.587   0.035   0.022   0.000  -0.044  -0.028  -0.000
 -0.028   0.035 -10.257   0.026  -0.048  12.671  -0.035   0.065
 -0.017   0.022   0.026 -10.272   0.069  -0.035  12.692  -0.092
 -0.000   0.000  -0.048   0.069 -10.344   0.065  -0.092  12.788
  0.035  -0.044  12.671  -0.035   0.065 -15.573   0.047  -0.087
  0.022  -0.028  -0.035  12.692  -0.092   0.047 -15.600   0.124
  0.000  -0.000   0.065  -0.092  12.788  -0.087   0.124 -15.729
 total augmentation occupancy for first ion, spin component:           1
  3.028   0.583   0.096   0.058   0.002   0.038   0.024   0.001
  0.583   0.140   0.089   0.055   0.000   0.017   0.011   0.000
  0.096   0.089   2.277  -0.052   0.099   0.281  -0.035   0.066
  0.058   0.055  -0.052   2.316  -0.141  -0.035   0.303  -0.095
  0.002   0.000   0.099  -0.141   2.452   0.066  -0.095   0.399
  0.038   0.017   0.281  -0.035   0.066   0.039  -0.010   0.019
  0.024   0.011  -0.035   0.303  -0.095  -0.010   0.046  -0.027
  0.001   0.000   0.066  -0.095   0.399   0.019  -0.027   0.074


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     7.53306     7.53306     7.53306
  Ewald      17.23096   819.15628   -10.59994    10.71270  -162.98698  -605.77911
  Hartree   747.86428  1281.29957   765.62765   -23.91881   -93.31915  -425.32346
  E(xc)    -204.05843  -203.54013  -204.27898     0.15777    -0.18373    -0.35290
  Local   -1338.54435 -2660.34303 -1347.25440    23.83187   247.51904  1014.37097
  n-local    16.83854    16.43755    16.05564     0.24290    -0.30721    -0.41023
  augment     6.84308     6.82456     8.03068    -0.61829     0.44332     0.68620
  Kinetic   743.28545   729.66137   761.19075   -10.41829     8.72015    16.56958
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.0074204     -2.9707733     -3.6955423     -0.0101582     -0.1145499     -0.2389464
  in kB       -4.8184208     -4.7597056     -5.9209141     -0.0162753     -0.1835293     -0.3828345
  external PRESSURE =      -5.1663468 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.309E+02 0.150E+03 0.569E+02   0.308E+02 -.162E+03 -.640E+02   -.166E-01 0.113E+02 0.709E+01   0.334E-03 0.490E-04 0.976E-04
   -.153E+02 -.428E+02 0.122E+03   -.254E+00 0.388E+02 -.133E+03   0.157E+02 0.392E+01 0.107E+02   -.510E-03 -.141E-03 -.264E-03
   0.144E+02 0.715E+02 -.159E+03   -.344E+01 -.767E+02 0.174E+03   -.109E+02 0.498E+01 -.159E+02   0.948E-04 -.209E-03 0.507E-03
   0.112E+03 -.154E+03 0.476E+02   -.147E+03 0.158E+03 -.648E+02   0.345E+02 -.509E+01 0.175E+02   0.336E-03 0.398E-03 0.702E-03
   0.915E+02 0.146E+03 -.996E+00   -.941E+02 -.148E+03 0.753E+00   0.254E+01 0.287E+01 0.236E+00   -.726E-03 -.151E-04 0.102E-02
   -.154E+03 0.644E+02 0.291E+02   0.158E+03 -.655E+02 -.290E+02   -.371E+01 0.112E+01 -.156E+00   0.330E-03 0.175E-02 -.803E-03
   0.866E+02 -.465E+02 -.140E+03   -.879E+02 0.481E+02 0.142E+03   0.127E+01 -.136E+01 -.230E+01   0.131E-03 -.269E-03 0.222E-03
   -.488E+02 -.142E+03 0.440E+02   0.489E+02 0.145E+03 -.441E+02   -.795E-01 -.299E+01 0.191E+00   -.378E-03 -.139E-02 0.208E-03
   0.149E+01 0.456E+02 -.216E+02   -.104E+01 -.484E+02 0.231E+02   -.459E+00 0.280E+01 -.147E+01   -.449E-04 -.941E-04 0.961E-04
   0.436E+02 0.176E+02 0.257E+02   -.461E+02 -.176E+02 -.275E+02   0.254E+01 0.626E-01 0.182E+01   -.670E-04 -.257E-04 0.632E-04
   -.291E+02 0.291E+02 0.347E+02   0.304E+02 -.308E+02 -.370E+02   -.124E+01 0.176E+01 0.235E+01   0.642E-05 0.282E-04 -.252E-04
   -.432E+02 0.116E+01 -.277E+02   0.452E+02 -.662E+00 0.300E+02   -.205E+01 -.496E+00 -.230E+01   0.251E-04 0.404E-04 0.207E-04
   0.478E+02 0.526E+00 -.188E+02   -.508E+02 -.879E+00 0.192E+02   0.312E+01 0.383E+00 -.417E+00   -.696E-04 -.154E-04 0.392E-04
   -.101E+02 -.192E+02 -.444E+02   0.115E+02 0.202E+02 0.469E+02   -.146E+01 -.106E+01 -.256E+01   0.348E-04 0.389E-04 0.478E-04
   0.238E+02 -.293E+02 0.208E+02   -.266E+02 0.308E+02 -.218E+02   0.270E+01 -.139E+01 0.925E+00   0.227E-04 -.308E-04 0.377E-04
   -.303E+02 -.186E+02 0.278E+02   0.326E+02 0.192E+02 -.298E+02   -.228E+01 -.594E+00 0.204E+01   -.340E-04 -.841E-05 0.898E-07
   -.201E+02 -.278E+02 -.254E+02   0.210E+02 0.289E+02 0.281E+02   -.814E+00 -.107E+01 -.271E+01   -.617E-04 -.264E-04 0.458E-05
   -.703E+02 -.577E+02 0.121E+02   0.783E+02 0.615E+02 -.137E+02   -.760E+01 -.354E+01 0.156E+01   0.142E-03 0.101E-03 0.389E-04
 -----------------------------------------------------------------------------------------------
   -.317E+02 -.116E+02 -.166E+02   0.711E-13 -.426E-13 -.119E-12   0.317E+02 0.115E+02 0.166E+02   -.435E-03 0.182E-03 0.201E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55870      2.68108      4.87346        -0.119346     -0.049600      0.049168
      5.35217      4.94207      3.65407         0.059197     -0.163508      0.029833
      3.11267      3.57661      6.98581         0.030256     -0.189755     -0.153804
      2.53990      6.11679      6.08860        -0.403654     -0.365825      0.257713
      3.25701      2.40670      5.83377        -0.007227      0.133786     -0.006506
      5.83785      3.50089      4.27772         0.083078      0.014436     -0.032495
      2.40900      5.02390      7.33691        -0.036670      0.225801     -0.028203
      5.64976      6.55765      3.56027         0.039915      0.034795      0.081759
      3.47127      1.10478      6.51876        -0.005764      0.026660      0.026229
      2.03833      2.37925      4.96815         0.069866      0.012382      0.058088
      6.42102      2.68021      3.18283        -0.005687      0.025643      0.025939
      6.82068      3.74763      5.37729        -0.032364      0.003029     -0.041872
      0.94270      4.83978      7.53221         0.105525      0.030006     -0.024293
      3.10858      5.53173      8.55573        -0.067899     -0.047735     -0.061240
      4.39090      7.21406      3.13134        -0.076754      0.091166     -0.055347
      6.74335      6.84018      2.58581        -0.003728      0.007769      0.016515
      6.03759      7.08210      4.91299        -0.006587     -0.015735     -0.061186
      3.40940      6.49975      5.93487         0.377843      0.226686     -0.080298
 -----------------------------------------------------------------------------------
    total drift:                               -0.011577     -0.007337      0.009048


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.3979967829 eV

  energy  without entropy=      -90.4198248099  energy(sigma->0) =      -90.40527279
 


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




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



volume of typ            1:     0.7 %

volume of typ            2:     2.3 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.232   2.985   0.004   4.221
    2        1.235   2.973   0.005   4.213
    3        1.237   2.968   0.005   4.211
    4        1.247   2.943   0.011   4.200
    5        0.670   0.952   0.304   1.925
    6        0.669   0.958   0.311   1.938
    7        0.675   0.955   0.294   1.924
    8        0.688   0.982   0.205   1.874
    9        0.152   0.001   0.000   0.153
   10        0.151   0.001   0.000   0.152
   11        0.152   0.001   0.000   0.153
   12        0.151   0.001   0.000   0.152
   13        0.152   0.001   0.000   0.152
   14        0.152   0.001   0.000   0.152
   15        0.151   0.001   0.000   0.152
   16        0.150   0.001   0.000   0.151
   17        0.150   0.001   0.000   0.151
   18        0.157   0.006   0.000   0.163
--------------------------------------------------
tot           9.17   15.73    1.14   26.04
 

 total amount of memory used by VASP MPI-rank0   218268. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1518. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      162.784
                            User time (sec):      161.876
                          System time (sec):        0.908
                         Elapsed time (sec):      162.972
  
                   Maximum memory used (kb):      885688.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       181549
                          Major page faults:            0
                 Voluntary context switches:         3914