./iterations/neb0_image03_iter288_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  09:56:50
 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  0.458  0.260  0.481-   6 1.64   5 1.64
   2  0.546  0.491  0.374-   6 1.64   8 1.65
   3  0.306  0.365  0.679-   5 1.63   7 1.65
   4  0.291  0.632  0.626-  18 0.96   7 1.65
   5  0.325  0.242  0.575-   9 1.49  10 1.49   3 1.63   1 1.64
   6  0.590  0.344  0.432-  11 1.49  12 1.50   1 1.64   2 1.64
   7  0.251  0.512  0.730-  14 1.48  13 1.49   4 1.65   3 1.65
   8  0.564  0.655  0.374-  17 1.50  16 1.50  15 1.50   2 1.65
   9  0.341  0.115  0.652-   5 1.49
  10  0.208  0.235  0.482-   5 1.49
  11  0.653  0.268  0.321-   6 1.49
  12  0.685  0.361  0.547-   6 1.50
  13  0.104  0.499  0.751-   7 1.49
  14  0.321  0.549  0.855-   7 1.48
  15  0.427  0.716  0.369-   8 1.50
  16  0.639  0.697  0.251-   8 1.50
  17  0.635  0.699  0.498-   8 1.50
  18  0.265  0.631  0.534-   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)
     0.458443000  0.260315400  0.480772780
     0.545930160  0.491013680  0.373943090
     0.306077940  0.365018580  0.679325240
     0.290698090  0.632345290  0.625814040
     0.324897960  0.241537580  0.574673460
     0.590375630  0.344050860  0.431997800
     0.250785640  0.511573860  0.730434110
     0.563978880  0.655291840  0.373592020
     0.341326120  0.115431890  0.652200120
     0.208013040  0.235033230  0.481703180
     0.653480860  0.268245460  0.320655670
     0.684819950  0.360941190  0.547267990
     0.103891380  0.499079150  0.751304880
     0.320890640  0.549179770  0.855366640
     0.426770100  0.716198990  0.369220650
     0.639389120  0.697213410  0.251214560
     0.634838190  0.698818160  0.498054420
     0.265479360  0.631229650  0.533516940

  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) 
   0.45844300  0.26031540  0.48077278
   0.54593016  0.49101368  0.37394309
   0.30607794  0.36501858  0.67932524
   0.29069809  0.63234529  0.62581404
   0.32489796  0.24153758  0.57467346
   0.59037563  0.34405086  0.43199780
   0.25078564  0.51157386  0.73043411
   0.56397888  0.65529184  0.37359202
   0.34132612  0.11543189  0.65220012
   0.20801304  0.23503323  0.48170318
   0.65348086  0.26824546  0.32065567
   0.68481995  0.36094119  0.54726799
   0.10389138  0.49907915  0.75130488
   0.32089064  0.54917977  0.85536664
   0.42677010  0.71619899  0.36922065
   0.63938912  0.69721341  0.25121456
   0.63483819  0.69881816  0.49805442
   0.26547936  0.63122965  0.53351694
 
 position of ions in cartesian coordinates  (Angst):
   4.58443000  2.60315400  4.80772780
   5.45930160  4.91013680  3.73943090
   3.06077940  3.65018580  6.79325240
   2.90698090  6.32345290  6.25814040
   3.24897960  2.41537580  5.74673460
   5.90375630  3.44050860  4.31997800
   2.50785640  5.11573860  7.30434110
   5.63978880  6.55291840  3.73592020
   3.41326120  1.15431890  6.52200120
   2.08013040  2.35033230  4.81703180
   6.53480860  2.68245460  3.20655670
   6.84819950  3.60941190  5.47267990
   1.03891380  4.99079150  7.51304880
   3.20890640  5.49179770  8.55366640
   4.26770100  7.16198990  3.69220650
   6.39389120  6.97213410  2.51214560
   6.34838190  6.98818160  4.98054420
   2.65479360  6.31229650  5.33516940
 


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


 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   218270. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1520. 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         1346
 Maximum index for augmentation-charges         4069 (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  :   632
 total energy-change (2. order) : 0.3635335E+03  (-0.1432518E+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  =       845.08499323
  -Hartree energ DENC   =     -2639.19414798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.80360149
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00084494
  eigenvalues    EBANDS =      -274.88665296
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       363.53345671 eV

  energy without entropy =      363.53261177  energy(sigma->0) =      363.53317507


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




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



 eigenvalue-minimisations  :   853
 total energy-change (2. order) :-0.3622851E+03  (-0.3497310E+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  =       845.08499323
  -Hartree energ DENC   =     -2639.19414798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.80360149
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00144967
  eigenvalues    EBANDS =      -637.17231189
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.24840252 eV

  energy without entropy =        1.24695284  energy(sigma->0) =        1.24791929


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




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



 eigenvalue-minimisations  :   653
 total energy-change (2. order) :-0.9711254E+02  (-0.9680070E+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  =       845.08499323
  -Hartree energ DENC   =     -2639.19414798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.80360149
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02083303
  eigenvalues    EBANDS =      -734.30423861
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.86414085 eV

  energy without entropy =      -95.88497388  energy(sigma->0) =      -95.87108519


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4436132E+01  (-0.4426943E+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  =       845.08499323
  -Hartree energ DENC   =     -2639.19414798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.80360149
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02666562
  eigenvalues    EBANDS =      -738.74620284
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.30027248 eV

  energy without entropy =     -100.32693811  energy(sigma->0) =     -100.30916102


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.8583118E-01  (-0.8580864E-01)
 number of electron      50.0000036 magnetization 
 augmentation part        2.6856644 magnetization 

 Broyden mixing:
  rms(total) = 0.22272E+01    rms(broyden)= 0.22261E+01
  rms(prec ) = 0.27397E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2639.19414798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.80360149
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02633491
  eigenvalues    EBANDS =      -738.83170331
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.38610366 eV

  energy without entropy =     -100.41243858  energy(sigma->0) =     -100.39488197


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




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



 eigenvalue-minimisations  :   677
 total energy-change (2. order) : 0.8703351E+01  (-0.3152572E+01)
 number of electron      50.0000031 magnetization 
 augmentation part        2.1217694 magnetization 

 Broyden mixing:
  rms(total) = 0.11708E+01    rms(broyden)= 0.11704E+01
  rms(prec ) = 0.13043E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1640
  1.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2742.93597986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.59570325
  PAW double counting   =      3106.98637689    -3045.41660691
  entropy T*S    EENTRO =         0.02567480
  eigenvalues    EBANDS =      -631.65806551
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.68275292 eV

  energy without entropy =      -91.70842772  energy(sigma->0) =      -91.69131118


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.8275477E+00  (-0.1795410E+00)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0343340 magnetization 

 Broyden mixing:
  rms(total) = 0.48338E+00    rms(broyden)= 0.48331E+00
  rms(prec ) = 0.59035E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2570
  1.1351  1.3788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2769.20159993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.69162211
  PAW double counting   =      4730.62955606    -4669.17627567
  entropy T*S    EENTRO =         0.02557652
  eigenvalues    EBANDS =      -606.54422871
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.85520519 eV

  energy without entropy =      -90.88078170  energy(sigma->0) =      -90.86373069


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.3850024E+00  (-0.5431159E-01)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0548439 magnetization 

 Broyden mixing:
  rms(total) = 0.17076E+00    rms(broyden)= 0.17075E+00
  rms(prec ) = 0.23242E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4674
  2.1980  1.1021  1.1021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2784.40537102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.94195220
  PAW double counting   =      5440.13891532    -5378.69229029
  entropy T*S    EENTRO =         0.02505807
  eigenvalues    EBANDS =      -592.19861151
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.47020280 eV

  energy without entropy =      -90.49526087  energy(sigma->0) =      -90.47855549


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.9015238E-01  (-0.1348639E-01)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0589237 magnetization 

 Broyden mixing:
  rms(total) = 0.43416E-01    rms(broyden)= 0.43394E-01
  rms(prec ) = 0.86950E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5182
  2.3735  1.1084  1.1084  1.4827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2800.43773526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.97579905
  PAW double counting   =      5746.51248145    -5685.11873384
  entropy T*S    EENTRO =         0.02483837
  eigenvalues    EBANDS =      -577.05684462
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38005042 eV

  energy without entropy =      -90.40488879  energy(sigma->0) =      -90.38832988


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.5996292E-02  (-0.4618554E-02)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0486700 magnetization 

 Broyden mixing:
  rms(total) = 0.32879E-01    rms(broyden)= 0.32863E-01
  rms(prec ) = 0.57199E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4981
  2.1625  2.1625  0.9169  1.1242  1.1242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2808.80361046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.33359092
  PAW double counting   =      5778.38348600    -5717.00451879
  entropy T*S    EENTRO =         0.02474729
  eigenvalues    EBANDS =      -569.02789351
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.37405413 eV

  energy without entropy =      -90.39880142  energy(sigma->0) =      -90.38230323


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




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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.4196798E-02  (-0.7844171E-03)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0525975 magnetization 

 Broyden mixing:
  rms(total) = 0.11457E-01    rms(broyden)= 0.11449E-01
  rms(prec ) = 0.33179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5256
  2.6274  2.1718  1.0353  1.0353  1.1418  1.1418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2809.66108261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.27419153
  PAW double counting   =      5726.93201307    -5665.51852947
  entropy T*S    EENTRO =         0.02485512
  eigenvalues    EBANDS =      -568.14984300
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.37825093 eV

  energy without entropy =      -90.40310605  energy(sigma->0) =      -90.38653597


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




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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.3077792E-02  (-0.5248377E-03)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0540393 magnetization 

 Broyden mixing:
  rms(total) = 0.12015E-01    rms(broyden)= 0.12011E-01
  rms(prec ) = 0.23599E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5327
  2.6787  2.6787  1.1707  1.1707  0.9691  1.0304  1.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2812.53377396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36741989
  PAW double counting   =      5731.19796307    -5669.77687323
  entropy T*S    EENTRO =         0.02477985
  eigenvalues    EBANDS =      -565.38098877
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38132872 eV

  energy without entropy =      -90.40610858  energy(sigma->0) =      -90.38958867


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




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



 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.3849928E-02  (-0.1591821E-03)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0532873 magnetization 

 Broyden mixing:
  rms(total) = 0.79705E-02    rms(broyden)= 0.79684E-02
  rms(prec ) = 0.14679E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6794
  3.5061  2.3669  2.3669  0.9467  1.1093  1.1093  1.0149  1.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2813.77741260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36716651
  PAW double counting   =      5714.85339473    -5653.42565124
  entropy T*S    EENTRO =         0.02470732
  eigenvalues    EBANDS =      -564.14752779
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38517865 eV

  energy without entropy =      -90.40988597  energy(sigma->0) =      -90.39341442


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




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



 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.3509669E-02  (-0.1240023E-03)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0517411 magnetization 

 Broyden mixing:
  rms(total) = 0.56243E-02    rms(broyden)= 0.56224E-02
  rms(prec ) = 0.86724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7442
  4.5230  2.5715  2.2959  1.1668  1.1668  1.0838  0.9236  0.9831  0.9831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2815.27465520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41338260
  PAW double counting   =      5729.78687126    -5668.35973227
  entropy T*S    EENTRO =         0.02468541
  eigenvalues    EBANDS =      -562.69938454
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38868832 eV

  energy without entropy =      -90.41337373  energy(sigma->0) =      -90.39691679


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




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



 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.1822630E-02  (-0.2330323E-04)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0518453 magnetization 

 Broyden mixing:
  rms(total) = 0.27015E-02    rms(broyden)= 0.27011E-02
  rms(prec ) = 0.48301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8902
  5.7262  2.7138  2.3498  1.8850  1.0283  1.0283  1.1226  1.1226  0.9421  0.9827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2815.48009954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40558101
  PAW double counting   =      5721.89304393    -5660.46572442
  entropy T*S    EENTRO =         0.02467392
  eigenvalues    EBANDS =      -562.48813027
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39051095 eV

  energy without entropy =      -90.41518487  energy(sigma->0) =      -90.39873559


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




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



 eigenvalue-minimisations  :   647
 total energy-change (2. order) :-0.1693811E-02  (-0.4621206E-04)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0530077 magnetization 

 Broyden mixing:
  rms(total) = 0.31742E-02    rms(broyden)= 0.31719E-02
  rms(prec ) = 0.42820E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8360
  5.9254  2.7762  2.5666  1.6686  1.0278  1.0278  1.1199  1.1199  1.0440  1.0440
  0.8757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2815.45677194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39443668
  PAW double counting   =      5719.27320651    -5657.84449157
  entropy T*S    EENTRO =         0.02468599
  eigenvalues    EBANDS =      -562.50341486
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39220476 eV

  energy without entropy =      -90.41689075  energy(sigma->0) =      -90.40043342


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




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



 eigenvalue-minimisations  :   845
 total energy-change (2. order) :-0.3921976E-03  (-0.1073355E-04)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0524242 magnetization 

 Broyden mixing:
  rms(total) = 0.16452E-02    rms(broyden)= 0.16446E-02
  rms(prec ) = 0.22472E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7792
  6.0790  2.8442  2.3516  1.8165  1.0659  1.0659  1.1974  1.1974  0.9720  0.9720
  0.8945  0.8945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2815.54060391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39907343
  PAW double counting   =      5723.32824931    -5661.90087109
  entropy T*S    EENTRO =         0.02468967
  eigenvalues    EBANDS =      -562.42327879
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39259696 eV

  energy without entropy =      -90.41728662  energy(sigma->0) =      -90.40082685


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




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



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.1957569E-03  (-0.4710712E-05)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0524039 magnetization 

 Broyden mixing:
  rms(total) = 0.95158E-03    rms(broyden)= 0.95085E-03
  rms(prec ) = 0.14714E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8677
  6.7718  3.3531  2.5980  2.0996  1.3861  1.0980  1.0980  0.9509  1.0009  0.9994
  0.9994  0.9628  0.9628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2815.49749154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39600114
  PAW double counting   =      5722.93987898    -5661.51221621
  entropy T*S    EENTRO =         0.02467445
  eigenvalues    EBANDS =      -562.46378397
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39279272 eV

  energy without entropy =      -90.41746717  energy(sigma->0) =      -90.40101753


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




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



 eigenvalue-minimisations  :   543
 total energy-change (2. order) :-0.2376859E-03  (-0.2709296E-05)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0523169 magnetization 

 Broyden mixing:
  rms(total) = 0.59422E-03    rms(broyden)= 0.59389E-03
  rms(prec ) = 0.83613E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8918
  6.9964  3.8677  2.4946  2.3427  1.6128  1.0520  1.0520  0.9926  0.9926  1.1282
  1.1282  1.0504  0.8877  0.8877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2815.50321521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39563136
  PAW double counting   =      5723.60756952    -5662.18030114
  entropy T*S    EENTRO =         0.02465915
  eigenvalues    EBANDS =      -562.45751851
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39303040 eV

  energy without entropy =      -90.41768956  energy(sigma->0) =      -90.40125012


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




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



 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.8375134E-04  (-0.1327881E-05)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0524083 magnetization 

 Broyden mixing:
  rms(total) = 0.31560E-03    rms(broyden)= 0.31528E-03
  rms(prec ) = 0.45049E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9375
  7.3626  4.2906  2.5999  2.5999  1.5259  1.5259  1.0237  1.0237  1.0322  1.0322
  1.1024  1.1024  1.0073  0.9166  0.9166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2815.47587141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39386463
  PAW double counting   =      5722.90167381    -5661.47399884
  entropy T*S    EENTRO =         0.02465444
  eigenvalues    EBANDS =      -562.48358121
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39311415 eV

  energy without entropy =      -90.41776859  energy(sigma->0) =      -90.40133230


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




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



 eigenvalue-minimisations  :   431
 total energy-change (2. order) :-0.4900200E-04  (-0.5832778E-06)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0524211 magnetization 

 Broyden mixing:
  rms(total) = 0.18179E-03    rms(broyden)= 0.18175E-03
  rms(prec ) = 0.24554E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9387
  7.5934  4.5371  2.6161  2.5449  1.6968  1.6968  1.0766  1.0766  1.0161  1.0161
  1.1235  1.1235  1.1600  0.9025  0.9025  0.9362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2815.46844664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39376010
  PAW double counting   =      5722.69281439    -5661.26509380
  entropy T*S    EENTRO =         0.02465511
  eigenvalues    EBANDS =      -562.49099674
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39316316 eV

  energy without entropy =      -90.41781826  energy(sigma->0) =      -90.40138152


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




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



 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1268012E-04  (-0.3603919E-06)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0524207 magnetization 

 Broyden mixing:
  rms(total) = 0.26819E-03    rms(broyden)= 0.26807E-03
  rms(prec ) = 0.33287E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9080
  7.6124  4.5919  2.6636  2.3564  1.8415  1.5674  1.5674  1.0785  1.0785  1.0403
  1.0403  0.9132  0.9132  1.0782  1.0782  1.0074  1.0074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2815.47318652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39414961
  PAW double counting   =      5722.72823954    -5661.30052750
  entropy T*S    EENTRO =         0.02465882
  eigenvalues    EBANDS =      -562.48665421
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39317584 eV

  energy without entropy =      -90.41783465  energy(sigma->0) =      -90.40139544


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




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



 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2615912E-05  (-0.7883237E-07)
 number of electron      50.0000030 magnetization 
 augmentation part        2.0524207 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       845.08499323
  -Hartree energ DENC   =     -2815.47563879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39423692
  PAW double counting   =      5722.72635734    -5661.29866030
  entropy T*S    EENTRO =         0.02465956
  eigenvalues    EBANDS =      -562.48427760
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39317845 eV

  energy without entropy =      -90.41783801  energy(sigma->0) =      -90.40139830


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




 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 -79.6828       2 -79.6291       3 -79.6945       4 -79.6270       5 -93.1316
       6 -93.0900       7 -92.9608       8 -92.7984       9 -39.6597      10 -39.6548
      11 -39.5701      12 -39.5862      13 -39.5102      14 -39.5539      15 -39.7220
      16 -39.7079      17 -39.6871      18 -44.1310
 
 
 
 E-fermi :  -5.7587     XC(G=0):  -2.6721     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2424      2.00000
      2     -23.9941      2.00000
      3     -23.6459      2.00000
      4     -23.3299      2.00000
      5     -14.1451      2.00000
      6     -13.4568      2.00000
      7     -12.6528      2.00000
      8     -11.6907      2.00000
      9     -10.4662      2.00000
     10      -9.7442      2.00000
     11      -9.4397      2.00000
     12      -9.0966      2.00000
     13      -8.9878      2.00000
     14      -8.6963      2.00000
     15      -8.3540      2.00000
     16      -8.1042      2.00000
     17      -7.9028      2.00000
     18      -7.6940      2.00000
     19      -7.2369      2.00000
     20      -6.8573      2.00000
     21      -6.7261      2.00000
     22      -6.4426      2.00001
     23      -6.3709      2.00013
     24      -6.0483      2.05977
     25      -5.9025      1.93288
     26      -0.1107      0.00000
     27       0.1530      0.00000
     28       0.5826      0.00000
     29       0.6577      0.00000
     30       0.7377      0.00000
     31       1.0757      0.00000
     32       1.4825      0.00000
     33       1.5750      0.00000
     34       1.6317      0.00000
     35       1.6744      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2430      2.00000
      2     -23.9945      2.00000
      3     -23.6466      2.00000
      4     -23.3303      2.00000
      5     -14.1454      2.00000
      6     -13.4570      2.00000
      7     -12.6532      2.00000
      8     -11.6913      2.00000
      9     -10.4653      2.00000
     10      -9.7447      2.00000
     11      -9.4422      2.00000
     12      -9.0960      2.00000
     13      -8.9875      2.00000
     14      -8.6971      2.00000
     15      -8.3545      2.00000
     16      -8.1044      2.00000
     17      -7.9037      2.00000
     18      -7.6942      2.00000
     19      -7.2379      2.00000
     20      -6.8585      2.00000
     21      -6.7276      2.00000
     22      -6.4441      2.00001
     23      -6.3735      2.00012
     24      -6.0411      2.06265
     25      -5.9101      1.95650
     26       0.0044      0.00000
     27       0.2834      0.00000
     28       0.5221      0.00000
     29       0.6307      0.00000
     30       0.7795      0.00000
     31       0.9199      0.00000
     32       1.1707      0.00000
     33       1.4838      0.00000
     34       1.6358      0.00000
     35       1.8300      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2430      2.00000
      2     -23.9946      2.00000
      3     -23.6465      2.00000
      4     -23.3303      2.00000
      5     -14.1452      2.00000
      6     -13.4570      2.00000
      7     -12.6538      2.00000
      8     -11.6910      2.00000
      9     -10.4639      2.00000
     10      -9.7470      2.00000
     11      -9.4421      2.00000
     12      -9.0971      2.00000
     13      -8.9859      2.00000
     14      -8.6939      2.00000
     15      -8.3550      2.00000
     16      -8.1100      2.00000
     17      -7.9057      2.00000
     18      -7.6958      2.00000
     19      -7.2379      2.00000
     20      -6.8543      2.00000
     21      -6.7264      2.00000
     22      -6.4438      2.00001
     23      -6.3700      2.00014
     24      -6.0489      2.05952
     25      -5.8991      1.92121
     26      -0.0900      0.00000
     27       0.2589      0.00000
     28       0.5184      0.00000
     29       0.6310      0.00000
     30       0.8797      0.00000
     31       1.0104      0.00000
     32       1.1442      0.00000
     33       1.5572      0.00000
     34       1.5742      0.00000
     35       1.7388      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2429      2.00000
      2     -23.9947      2.00000
      3     -23.6464      2.00000
      4     -23.3303      2.00000
      5     -14.1454      2.00000
      6     -13.4569      2.00000
      7     -12.6534      2.00000
      8     -11.6912      2.00000
      9     -10.4664      2.00000
     10      -9.7445      2.00000
     11      -9.4404      2.00000
     12      -9.0984      2.00000
     13      -8.9872      2.00000
     14      -8.6969      2.00000
     15      -8.3524      2.00000
     16      -8.1060      2.00000
     17      -7.9032      2.00000
     18      -7.6955      2.00000
     19      -7.2382      2.00000
     20      -6.8568      2.00000
     21      -6.7271      2.00000
     22      -6.4432      2.00001
     23      -6.3719      2.00013
     24      -6.0492      2.05940
     25      -5.9033      1.93529
     26      -0.0962      0.00000
     27       0.2079      0.00000
     28       0.5270      0.00000
     29       0.6422      0.00000
     30       0.8710      0.00000
     31       1.1262      0.00000
     32       1.2985      0.00000
     33       1.4253      0.00000
     34       1.5668      0.00000
     35       1.6734      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2429      2.00000
      2     -23.9945      2.00000
      3     -23.6465      2.00000
      4     -23.3302      2.00000
      5     -14.1451      2.00000
      6     -13.4570      2.00000
      7     -12.6538      2.00000
      8     -11.6911      2.00000
      9     -10.4626      2.00000
     10      -9.7471      2.00000
     11      -9.4442      2.00000
     12      -9.0960      2.00000
     13      -8.9850      2.00000
     14      -8.6944      2.00000
     15      -8.3550      2.00000
     16      -8.1098      2.00000
     17      -7.9059      2.00000
     18      -7.6954      2.00000
     19      -7.2379      2.00000
     20      -6.8546      2.00000
     21      -6.7269      2.00000
     22      -6.4446      2.00001
     23      -6.3721      2.00013
     24      -6.0409      2.06272
     25      -5.9059      1.94368
     26       0.0308      0.00000
     27       0.3415      0.00000
     28       0.5016      0.00000
     29       0.6776      0.00000
     30       0.7941      0.00000
     31       1.0439      0.00000
     32       1.1555      0.00000
     33       1.2451      0.00000
     34       1.4433      0.00000
     35       1.6393      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2430      2.00000
      2     -23.9945      2.00000
      3     -23.6464      2.00000
      4     -23.3303      2.00000
      5     -14.1452      2.00000
      6     -13.4568      2.00000
      7     -12.6540      2.00000
      8     -11.6909      2.00000
      9     -10.4637      2.00000
     10      -9.7470      2.00000
     11      -9.4422      2.00000
     12      -9.0984      2.00000
     13      -8.9847      2.00000
     14      -8.6940      2.00000
     15      -8.3531      2.00000
     16      -8.1113      2.00000
     17      -7.9055      2.00000
     18      -7.6970      2.00000
     19      -7.2382      2.00000
     20      -6.8532      2.00000
     21      -6.7262      2.00000
     22      -6.4438      2.00001
     23      -6.3704      2.00013
     24      -6.0491      2.05943
     25      -5.8992      1.92143
     26      -0.0908      0.00000
     27       0.2666      0.00000
     28       0.6345      0.00000
     29       0.6602      0.00000
     30       0.8683      0.00000
     31       0.9581      0.00000
     32       1.2619      0.00000
     33       1.4341      0.00000
     34       1.4943      0.00000
     35       1.6634      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2429      2.00000
      2     -23.9944      2.00000
      3     -23.6465      2.00000
      4     -23.3304      2.00000
      5     -14.1455      2.00000
      6     -13.4569      2.00000
      7     -12.6533      2.00000
      8     -11.6912      2.00000
      9     -10.4650      2.00000
     10      -9.7447      2.00000
     11      -9.4423      2.00000
     12      -9.0972      2.00000
     13      -8.9864      2.00000
     14      -8.6975      2.00000
     15      -8.3526      2.00000
     16      -8.1058      2.00000
     17      -7.9035      2.00000
     18      -7.6950      2.00000
     19      -7.2385      2.00000
     20      -6.8572      2.00000
     21      -6.7277      2.00000
     22      -6.4438      2.00001
     23      -6.3739      2.00012
     24      -6.0409      2.06273
     25      -5.9101      1.95640
     26      -0.0027      0.00000
     27       0.2865      0.00000
     28       0.6175      0.00000
     29       0.6667      0.00000
     30       0.8024      0.00000
     31       1.0568      0.00000
     32       1.2041      0.00000
     33       1.2889      0.00000
     34       1.4589      0.00000
     35       1.6732      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2425      2.00000
      2     -23.9941      2.00000
      3     -23.6460      2.00000
      4     -23.3299      2.00000
      5     -14.1451      2.00000
      6     -13.4567      2.00000
      7     -12.6537      2.00000
      8     -11.6906      2.00000
      9     -10.4622      2.00000
     10      -9.7467      2.00000
     11      -9.4440      2.00000
     12      -9.0969      2.00000
     13      -8.9836      2.00000
     14      -8.6942      2.00000
     15      -8.3527      2.00000
     16      -8.1107      2.00000
     17      -7.9053      2.00000
     18      -7.6959      2.00000
     19      -7.2377      2.00000
     20      -6.8532      2.00000
     21      -6.7262      2.00000
     22      -6.4439      2.00001
     23      -6.3721      2.00013
     24      -6.0401      2.06301
     25      -5.9054      1.94223
     26       0.0232      0.00000
     27       0.3127      0.00000
     28       0.5528      0.00000
     29       0.7510      0.00000
     30       0.8782      0.00000
     31       1.1003      0.00000
     32       1.1708      0.00000
     33       1.2967      0.00000
     34       1.4204      0.00000
     35       1.6404      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
 13.680 -16.762  -0.032  -0.022  -0.000   0.040   0.027   0.001
-16.762  20.568   0.041   0.028   0.001  -0.052  -0.035  -0.001
 -0.032   0.041 -10.245   0.020  -0.046  12.655  -0.027   0.061
 -0.022   0.028   0.020 -10.255   0.065  -0.027  12.668  -0.086
 -0.000   0.001  -0.046   0.065 -10.338   0.061  -0.086  12.779
  0.040  -0.052  12.655  -0.027   0.061 -15.550   0.036  -0.082
  0.027  -0.035  -0.027  12.668  -0.086   0.036 -15.568   0.116
  0.001  -0.001   0.061  -0.086  12.779  -0.082   0.116 -15.718
 total augmentation occupancy for first ion, spin component:           1
  3.020   0.578   0.111   0.073   0.001   0.045   0.030   0.000
  0.578   0.140   0.104   0.070   0.001   0.020   0.014   0.000
  0.111   0.104   2.271  -0.039   0.095   0.279  -0.027   0.063
  0.073   0.070  -0.039   2.299  -0.131  -0.027   0.294  -0.089
  0.001   0.001   0.095  -0.131   2.458   0.063  -0.089   0.406
  0.045   0.020   0.279  -0.027   0.063   0.039  -0.008   0.018
  0.030   0.014  -0.027   0.294  -0.089  -0.008   0.044  -0.025
  0.000   0.000   0.063  -0.089   0.406   0.018  -0.025   0.076


------------------------ 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     -40.21359   917.93032   -32.63387    18.18760   -79.37700  -598.33888
  Hartree   737.30119  1368.64709   709.53191    -1.13320   -42.94610  -441.26695
  E(xc)    -204.39087  -203.56147  -204.12930     0.05382    -0.07386    -0.25342
  Local   -1289.70495 -2846.45479 -1249.24406   -14.52535   118.94662  1032.80421
  n-local    15.72777    15.22241    16.78765     0.32330    -0.42481    -0.02255
  augment     8.18720     7.10438     6.77170    -0.15058     0.18332     0.08007
  Kinetic   762.08513   730.45641   742.43351    -2.68119     3.82940     7.14132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.4750640     -3.1225862     -2.9494012      0.0743851      0.1375800      0.1438090
  in kB       -5.5676688     -5.0029368     -4.7254637      0.1191781      0.2204276      0.2304076
  external PRESSURE =      -5.0986897 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
 -----------------------------------------------------------------------------------------------
   -.282E+02 0.159E+03 0.642E+02   0.280E+02 -.172E+03 -.731E+02   0.137E+00 0.131E+02 0.896E+01   -.519E-04 -.266E-03 -.118E-05
   -.325E+02 -.447E+02 0.124E+03   0.203E+02 0.413E+02 -.135E+03   0.123E+02 0.346E+01 0.117E+02   -.639E-04 -.768E-04 -.104E-03
   0.412E+02 0.664E+02 -.136E+03   -.343E+02 -.698E+02 0.148E+03   -.694E+01 0.346E+01 -.114E+02   -.275E-03 -.293E-03 0.392E-04
   0.245E+02 -.185E+03 -.217E+02   -.473E+01 0.210E+03 0.416E+02   -.196E+02 -.248E+02 -.193E+02   -.330E-03 0.234E-03 -.190E-03
   0.951E+02 0.145E+03 -.229E+01   -.974E+02 -.147E+03 0.208E+01   0.242E+01 0.245E+01 -.126E-01   -.555E-03 -.178E-03 0.351E-03
   -.156E+03 0.668E+02 0.241E+02   0.160E+03 -.679E+02 -.242E+02   -.366E+01 0.114E+01 -.112E-01   0.370E-03 0.347E-03 -.260E-03
   0.909E+02 -.381E+02 -.141E+03   -.926E+02 0.398E+02 0.143E+03   0.174E+01 -.174E+01 -.245E+01   -.116E-03 -.266E-03 0.102E-03
   -.450E+02 -.143E+03 0.401E+02   0.455E+02 0.146E+03 -.397E+02   -.658E+00 -.315E+01 -.265E+00   -.101E-03 -.147E-03 -.223E-04
   0.330E+01 0.440E+02 -.242E+02   -.297E+01 -.467E+02 0.259E+02   -.359E+00 0.270E+01 -.165E+01   -.895E-04 -.665E-04 -.922E-06
   0.430E+02 0.173E+02 0.273E+02   -.454E+02 -.175E+02 -.292E+02   0.242E+01 0.149E+00 0.195E+01   -.570E-04 -.527E-04 0.245E-04
   -.305E+02 0.275E+02 0.350E+02   0.318E+02 -.292E+02 -.374E+02   -.135E+01 0.162E+01 0.239E+01   0.522E-04 -.486E-04 -.379E-05
   -.422E+02 0.358E+01 -.294E+02   0.440E+02 -.323E+01 0.316E+02   -.195E+01 -.334E+00 -.238E+01   0.522E-04 -.125E-04 -.252E-04
   0.476E+02 -.178E+01 -.188E+02   -.508E+02 0.154E+01 0.191E+02   0.310E+01 0.263E+00 -.468E+00   -.493E-04 -.205E-04 0.189E-04
   -.107E+02 -.145E+02 -.469E+02   0.122E+02 0.153E+02 0.497E+02   -.154E+01 -.842E+00 -.272E+01   -.201E-04 0.224E-04 0.501E-04
   0.240E+02 -.301E+02 0.154E+02   -.266E+02 0.313E+02 -.155E+02   0.274E+01 -.125E+01 0.977E-01   -.179E-04 0.614E-04 0.909E-05
   -.225E+02 -.214E+02 0.330E+02   0.241E+02 0.222E+02 -.354E+02   -.154E+01 -.863E+00 0.253E+01   -.111E-06 0.462E-04 -.582E-05
   -.268E+02 -.255E+02 -.241E+02   0.283E+02 0.264E+02 0.265E+02   -.143E+01 -.893E+00 -.259E+01   -.307E-04 0.313E-04 -.216E-04
   0.370E+02 -.202E+02 0.887E+02   -.394E+02 0.203E+02 -.978E+02   0.215E+01 -.137E+00 0.844E+01   -.577E-04 0.338E-04 -.163E-03
 -----------------------------------------------------------------------------------------------
   0.120E+02 0.561E+01 0.714E+01   0.426E-13 -.178E-13 -.568E-13   -.120E+02 -.560E+01 -.713E+01   -.134E-02 -.651E-03 -.202E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58443      2.60315      4.80773        -0.047175     -0.005593      0.078376
      5.45930      4.91014      3.73943         0.047185      0.053360      0.010880
      3.06078      3.65019      6.79325         0.001792      0.124875      0.139490
      2.90698      6.32345      6.25814         0.239546      0.100723      0.578969
      3.24898      2.41538      5.74673         0.068778     -0.151219     -0.222028
      5.90376      3.44051      4.31998         0.111894      0.071963     -0.023072
      2.50786      5.11574      7.30434         0.039327     -0.071101      0.003569
      5.63979      6.55292      3.73592        -0.154983     -0.091460      0.066695
      3.41326      1.15432      6.52200        -0.023772      0.056473     -0.008753
      2.08013      2.35033      4.81703         0.009414     -0.002497      0.073743
      6.53481      2.68245      3.20656        -0.030979     -0.021933      0.042240
      6.84820      3.60941      5.47268        -0.104905      0.017313     -0.088666
      1.03891      4.99079      7.51305        -0.038203      0.022830     -0.073075
      3.20891      5.49180      8.55367         0.014298     -0.048450      0.042497
      4.26770      7.16199      3.69221         0.148046     -0.027089     -0.011059
      6.39389      6.97213      2.51215        -0.018001     -0.023608      0.106510
      6.34838      6.98818      4.98054        -0.007836      0.029479     -0.113902
      2.65479      6.31230      5.33517        -0.254426     -0.034066     -0.602416
 -----------------------------------------------------------------------------------
    total drift:                               -0.006279      0.008192      0.014368


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.3931784511 eV

  energy  without entropy=      -90.4178380101  energy(sigma->0) =      -90.40139830
 


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




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



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        1.234   2.979   0.004   4.218
    2        1.233   2.974   0.005   4.212
    3        1.233   2.983   0.004   4.220
    4        1.243   2.960   0.010   4.213
    5        0.669   0.956   0.312   1.938
    6        0.669   0.955   0.309   1.933
    7        0.674   0.960   0.303   1.937
    8        0.686   0.969   0.200   1.855
    9        0.151   0.001   0.000   0.152
   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        0.153   0.001   0.000   0.153
   14        0.153   0.001   0.000   0.154
   15        0.150   0.001   0.000   0.151
   16        0.150   0.001   0.000   0.151
   17        0.150   0.001   0.000   0.150
   18        0.157   0.006   0.000   0.164
--------------------------------------------------
tot           9.16   15.75    1.15   26.06
 

 total amount of memory used by VASP MPI-rank0   218270. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1520. 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):      160.422
                            User time (sec):      159.494
                          System time (sec):        0.928
                         Elapsed time (sec):      160.572
  
                   Maximum memory used (kb):      890116.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       177096
                          Major page faults:            0
                 Voluntary context switches:         4014