./iterations/neb0_image01_iter184_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  05:04:21
 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  0.465  0.255  0.477-   6 1.64   5 1.64
   2  0.557  0.477  0.353-   6 1.64   8 1.65
   3  0.325  0.376  0.672-   5 1.64   7 1.65
   4  0.268  0.641  0.628-  18 0.97   7 1.65
   5  0.327  0.251  0.567-   9 1.49  10 1.49   3 1.64   1 1.64
   6  0.598  0.336  0.427-  11 1.49  12 1.49   1 1.64   2 1.64
   7  0.256  0.513  0.733-  13 1.49  14 1.49   3 1.65   4 1.65
   8  0.538  0.640  0.362-  16 1.49  15 1.49  17 1.50   2 1.65
   9  0.327  0.124  0.644-   5 1.49
  10  0.210  0.260  0.474-   5 1.49
  11  0.667  0.250  0.327-   6 1.49
  12  0.684  0.367  0.545-   6 1.49
  13  0.110  0.494  0.751-   7 1.49
  14  0.327  0.541  0.861-   7 1.49
  15  0.400  0.677  0.319-   8 1.49
  16  0.639  0.707  0.276-   8 1.49
  17  0.557  0.685  0.504-   8 1.50
  18  0.356  0.678  0.609-   4 0.97
 
  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)
     0.464727100  0.254509110  0.477047030
     0.556701380  0.476644250  0.352724780
     0.325254610  0.376468530  0.672459900
     0.268173970  0.640669970  0.628315100
     0.327276380  0.251242730  0.566631340
     0.597960870  0.336068550  0.426976260
     0.256015340  0.513265500  0.732994880
     0.537652280  0.639981770  0.362498110
     0.326766730  0.124251470  0.644179500
     0.210358820  0.259597920  0.474280100
     0.666882220  0.250231810  0.327286880
     0.684192350  0.366991670  0.544801370
     0.109671820  0.494055140  0.751001740
     0.326677560  0.540644340  0.861228550
     0.400178110  0.677295670  0.318798410
     0.638777060  0.707291990  0.276230290
     0.557089820  0.685317690  0.504427580
     0.355729530  0.677989750  0.609176080

  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) 
   0.46472710  0.25450911  0.47704703
   0.55670138  0.47664425  0.35272478
   0.32525461  0.37646853  0.67245990
   0.26817397  0.64066997  0.62831510
   0.32727638  0.25124273  0.56663134
   0.59796087  0.33606855  0.42697626
   0.25601534  0.51326550  0.73299488
   0.53765228  0.63998177  0.36249811
   0.32676673  0.12425147  0.64417950
   0.21035882  0.25959792  0.47428010
   0.66688222  0.25023181  0.32728688
   0.68419235  0.36699167  0.54480137
   0.10967182  0.49405514  0.75100174
   0.32667756  0.54064434  0.86122855
   0.40017811  0.67729567  0.31879841
   0.63877706  0.70729199  0.27623029
   0.55708982  0.68531769  0.50442758
   0.35572953  0.67798975  0.60917608
 
 position of ions in cartesian coordinates  (Angst):
   4.64727100  2.54509110  4.77047030
   5.56701380  4.76644250  3.52724780
   3.25254610  3.76468530  6.72459900
   2.68173970  6.40669970  6.28315100
   3.27276380  2.51242730  5.66631340
   5.97960870  3.36068550  4.26976260
   2.56015340  5.13265500  7.32994880
   5.37652280  6.39981770  3.62498110
   3.26766730  1.24251470  6.44179500
   2.10358820  2.59597920  4.74280100
   6.66882220  2.50231810  3.27286880
   6.84192350  3.66991670  5.44801370
   1.09671820  4.94055140  7.51001740
   3.26677560  5.40644340  8.61228550
   4.00178110  6.77295670  3.18798410
   6.38777060  7.07291990  2.76230290
   5.57089820  6.85317690  5.04427580
   3.55729530  6.77989750  6.09176080
 


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


 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   218263. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1513. 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         1339
 Maximum index for augmentation-charges         4060 (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) : 0.3654127E+03  (-0.1429656E+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  =       838.18476844
  -Hartree energ DENC   =     -2633.11898394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.82902831
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00089840
  eigenvalues    EBANDS =      -272.20780193
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       365.41272728 eV

  energy without entropy =      365.41182887  energy(sigma->0) =      365.41242781


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




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



 eigenvalue-minimisations  :   842
 total energy-change (2. order) :-0.3622604E+03  (-0.3493055E+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  =       838.18476844
  -Hartree energ DENC   =     -2633.11898394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.82902831
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00281121
  eigenvalues    EBANDS =      -634.47011091
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.15233109 eV

  energy without entropy =        3.14951989  energy(sigma->0) =        3.15139403


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




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



 eigenvalue-minimisations  :   669
 total energy-change (2. order) :-0.9873487E+02  (-0.9838512E+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  =       838.18476844
  -Hartree energ DENC   =     -2633.11898394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.82902831
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02236932
  eigenvalues    EBANDS =      -733.22454249
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.58254236 eV

  energy without entropy =      -95.60491169  energy(sigma->0) =      -95.58999881


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.4627852E+01  (-0.4616872E+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  =       838.18476844
  -Hartree energ DENC   =     -2633.11898394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.82902831
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02988943
  eigenvalues    EBANDS =      -737.85991456
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.21039433 eV

  energy without entropy =     -100.24028376  energy(sigma->0) =     -100.22035747


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.9311628E-01  (-0.9306710E-01)
 number of electron      49.9999935 magnetization 
 augmentation part        2.6726229 magnetization 

 Broyden mixing:
  rms(total) = 0.22190E+01    rms(broyden)= 0.22180E+01
  rms(prec ) = 0.27291E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2633.11898394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.82902831
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02944683
  eigenvalues    EBANDS =      -737.95258824
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.30351062 eV

  energy without entropy =     -100.33295745  energy(sigma->0) =     -100.31332623


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.8623958E+01  (-0.3103720E+01)
 number of electron      49.9999944 magnetization 
 augmentation part        2.1086432 magnetization 

 Broyden mixing:
  rms(total) = 0.11640E+01    rms(broyden)= 0.11636E+01
  rms(prec ) = 0.12960E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1668
  1.1668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2736.01666484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.59710389
  PAW double counting   =      3101.12865142    -3039.53965191
  entropy T*S    EENTRO =         0.02428851
  eigenvalues    EBANDS =      -631.69319908
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.67955238 eV

  energy without entropy =      -91.70384089  energy(sigma->0) =      -91.68764855


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.7971027E+00  (-0.1832240E+00)
 number of electron      49.9999946 magnetization 
 augmentation part        2.0220286 magnetization 

 Broyden mixing:
  rms(total) = 0.48375E+00    rms(broyden)= 0.48368E+00
  rms(prec ) = 0.58867E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2635
  1.1424  1.3845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2761.99952654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.67763023
  PAW double counting   =      4714.95679458    -4653.47576727
  entropy T*S    EENTRO =         0.02234886
  eigenvalues    EBANDS =      -606.88384917
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.88244968 eV

  energy without entropy =      -90.90479854  energy(sigma->0) =      -90.88989930


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.3743098E+00  (-0.5499800E-01)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0450415 magnetization 

 Broyden mixing:
  rms(total) = 0.16723E+00    rms(broyden)= 0.16721E+00
  rms(prec ) = 0.22638E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4683
  2.2017  1.1016  1.1016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2776.81160677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.91337129
  PAW double counting   =      5428.36190969    -5366.88147197
  entropy T*S    EENTRO =         0.01990986
  eigenvalues    EBANDS =      -592.93017163
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.50813989 eV

  energy without entropy =      -90.52804975  energy(sigma->0) =      -90.51477651


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8242510E-01  (-0.1325510E-01)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0483349 magnetization 

 Broyden mixing:
  rms(total) = 0.42258E-01    rms(broyden)= 0.42236E-01
  rms(prec ) = 0.83194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5312
  2.3886  1.1087  1.1087  1.5190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2792.57548154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.93659649
  PAW double counting   =      5732.78807156    -5671.36307109
  entropy T*S    EENTRO =         0.01874129
  eigenvalues    EBANDS =      -578.05049114
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.42571479 eV

  energy without entropy =      -90.44445608  energy(sigma->0) =      -90.43196189


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.4595944E-02  (-0.4697162E-02)
 number of electron      49.9999946 magnetization 
 augmentation part        2.0373311 magnetization 

 Broyden mixing:
  rms(total) = 0.32202E-01    rms(broyden)= 0.32187E-01
  rms(prec ) = 0.53786E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5500
  2.2767  2.2767  0.9304  1.1332  1.1332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2801.19641155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.30660775
  PAW double counting   =      5769.32027051    -5707.91050182
  entropy T*S    EENTRO =         0.01798594
  eigenvalues    EBANDS =      -569.77898931
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.42111884 eV

  energy without entropy =      -90.43910478  energy(sigma->0) =      -90.42711416


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




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



 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.4187577E-02  (-0.8203804E-03)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0411743 magnetization 

 Broyden mixing:
  rms(total) = 0.11769E-01    rms(broyden)= 0.11767E-01
  rms(prec ) = 0.30336E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5506
  2.6594  1.9608  1.0019  1.2492  1.2162  1.2162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2801.79696059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.23288067
  PAW double counting   =      5710.68767334    -5649.24184331
  entropy T*S    EENTRO =         0.01771573
  eigenvalues    EBANDS =      -569.14469190
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.42530642 eV

  energy without entropy =      -90.44302216  energy(sigma->0) =      -90.43121167


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




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



 eigenvalue-minimisations  :   629
 total energy-change (2. order) :-0.3243215E-02  (-0.6237498E-03)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0444652 magnetization 

 Broyden mixing:
  rms(total) = 0.13000E-01    rms(broyden)= 0.12992E-01
  rms(prec ) = 0.22890E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5099
  2.6076  2.6076  0.9518  1.1285  1.1285  1.0727  1.0727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2804.35827102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31759450
  PAW double counting   =      5715.46246370    -5654.00778727
  entropy T*S    EENTRO =         0.01733195
  eigenvalues    EBANDS =      -566.67980114
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.42854964 eV

  energy without entropy =      -90.44588159  energy(sigma->0) =      -90.43432695


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




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



 eigenvalue-minimisations  :   861
 total energy-change (2. order) :-0.2472556E-02  (-0.1605595E-03)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0424531 magnetization 

 Broyden mixing:
  rms(total) = 0.75338E-02    rms(broyden)= 0.75321E-02
  rms(prec ) = 0.14492E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6358
  3.2407  2.5681  1.9535  0.9318  1.0899  1.0899  1.1064  1.1064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2805.32011532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31511965
  PAW double counting   =      5700.73999543    -5639.28389067
  entropy T*S    EENTRO =         0.01722002
  eigenvalues    EBANDS =      -565.71927094
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.43102219 eV

  energy without entropy =      -90.44824221  energy(sigma->0) =      -90.43676220


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




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



 eigenvalue-minimisations  :   631
 total energy-change (2. order) :-0.3254535E-02  (-0.1503842E-03)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0411074 magnetization 

 Broyden mixing:
  rms(total) = 0.70714E-02    rms(broyden)= 0.70682E-02
  rms(prec ) = 0.10243E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7044
  4.3457  2.4232  2.4232  1.1535  1.1535  1.0493  0.8798  0.9556  0.9556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2806.75701722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.35013946
  PAW double counting   =      5709.50968397    -5648.05334064
  entropy T*S    EENTRO =         0.01701040
  eigenvalues    EBANDS =      -564.32067234
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.43427673 eV

  energy without entropy =      -90.45128713  energy(sigma->0) =      -90.43994686


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.1487266E-02  (-0.2811834E-04)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0403530 magnetization 

 Broyden mixing:
  rms(total) = 0.55029E-02    rms(broyden)= 0.55021E-02
  rms(prec ) = 0.77993E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7117
  4.7929  2.4971  2.4971  1.0640  1.0640  1.1203  1.1203  1.1014  0.9299  0.9299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2807.22494906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36294475
  PAW double counting   =      5712.05276894    -5650.59830251
  entropy T*S    EENTRO =         0.01691792
  eigenvalues    EBANDS =      -563.86506367
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.43576399 eV

  energy without entropy =      -90.45268191  energy(sigma->0) =      -90.44140330


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




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



 eigenvalue-minimisations  :   661
 total energy-change (2. order) :-0.1389036E-02  (-0.1176445E-03)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0426601 magnetization 

 Broyden mixing:
  rms(total) = 0.41342E-02    rms(broyden)= 0.41281E-02
  rms(prec ) = 0.57190E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8257
  5.8169  2.7939  2.6193  1.7432  1.0295  1.0295  1.1082  1.1082  0.9868  0.9868
  0.8599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2807.11393945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.34674667
  PAW double counting   =      5705.75155819    -5644.29271480
  entropy T*S    EENTRO =         0.01693899
  eigenvalues    EBANDS =      -563.96566227
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.43715303 eV

  energy without entropy =      -90.45409202  energy(sigma->0) =      -90.44279936


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




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



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.7946791E-03  (-0.1527290E-04)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0425349 magnetization 

 Broyden mixing:
  rms(total) = 0.35352E-02    rms(broyden)= 0.35350E-02
  rms(prec ) = 0.44066E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8400
  6.3205  2.9907  2.2939  2.2939  1.0133  1.0133  1.1206  1.1206  1.0246  1.0246
  0.9804  0.8840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2807.18854050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.34601418
  PAW double counting   =      5706.78617720    -5645.32849994
  entropy T*S    EENTRO =         0.01694989
  eigenvalues    EBANDS =      -563.88996817
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.43794771 eV

  energy without entropy =      -90.45489760  energy(sigma->0) =      -90.44359767


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.2950864E-03  (-0.6744077E-05)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0425069 magnetization 

 Broyden mixing:
  rms(total) = 0.22317E-02    rms(broyden)= 0.22313E-02
  rms(prec ) = 0.28407E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9439
  6.9828  3.5318  2.5185  2.2554  1.7735  1.0664  1.0664  1.1314  1.1314  1.0196
  1.0196  0.8871  0.8871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2807.13279778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.34113315
  PAW double counting   =      5706.91123843    -5645.45268922
  entropy T*S    EENTRO =         0.01691984
  eigenvalues    EBANDS =      -563.94196685
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.43824279 eV

  energy without entropy =      -90.45516263  energy(sigma->0) =      -90.44388274


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




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



 eigenvalue-minimisations  :   628
 total energy-change (2. order) :-0.2144593E-03  (-0.1225555E-04)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0416291 magnetization 

 Broyden mixing:
  rms(total) = 0.94377E-03    rms(broyden)= 0.94116E-03
  rms(prec ) = 0.11797E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9135
  7.1985  3.9925  2.6266  2.1360  1.7624  1.0472  1.0472  1.0912  1.0912  1.1078
  1.1078  0.9680  0.8600  0.7528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2807.20951198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.34647452
  PAW double counting   =      5711.57289989    -5650.11561992
  entropy T*S    EENTRO =         0.01689421
  eigenvalues    EBANDS =      -563.86951360
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.43845725 eV

  energy without entropy =      -90.45535146  energy(sigma->0) =      -90.44408865


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




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



 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.2878749E-04  (-0.1550733E-05)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0416605 magnetization 

 Broyden mixing:
  rms(total) = 0.10611E-02    rms(broyden)= 0.10609E-02
  rms(prec ) = 0.12834E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8801
  7.2981  3.9574  2.6345  1.9720  1.9720  1.0956  1.0956  1.1800  1.1800  1.1793
  1.1793  0.9759  0.8458  0.8178  0.8178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2807.19896620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.34586060
  PAW double counting   =      5710.97073644    -5649.51337355
  entropy T*S    EENTRO =         0.01690655
  eigenvalues    EBANDS =      -563.87956951
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.43848604 eV

  energy without entropy =      -90.45539259  energy(sigma->0) =      -90.44412156


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




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



 eigenvalue-minimisations  :   415
 total energy-change (2. order) :-0.3573573E-04  (-0.8516550E-06)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0417320 magnetization 

 Broyden mixing:
  rms(total) = 0.83069E-03    rms(broyden)= 0.83059E-03
  rms(prec ) = 0.10510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9106
  7.5295  4.2132  2.6235  2.6235  2.0878  1.0861  1.0861  1.1430  1.1430  1.1932
  1.1932  1.1675  0.8914  0.8914  0.9132  0.7841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2807.19583542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.34596858
  PAW double counting   =      5709.77563578    -5648.31841175
  entropy T*S    EENTRO =         0.01692363
  eigenvalues    EBANDS =      -563.88272224
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.43852178 eV

  energy without entropy =      -90.45544541  energy(sigma->0) =      -90.44416299


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




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



 eigenvalue-minimisations  :   471
 total energy-change (2. order) :-0.1848811E-04  (-0.6176779E-06)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0417437 magnetization 

 Broyden mixing:
  rms(total) = 0.40077E-03    rms(broyden)= 0.40064E-03
  rms(prec ) = 0.50620E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9184
  7.6583  4.5949  2.7963  2.6795  2.0777  1.5846  1.2113  1.2113  1.0866  1.0866
  1.1214  1.1214  0.9530  0.9530  0.8731  0.8731  0.7308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2807.18098143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.34524889
  PAW double counting   =      5709.08886794    -5647.63147142
  entropy T*S    EENTRO =         0.01691671
  eigenvalues    EBANDS =      -563.89704059
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.43854026 eV

  energy without entropy =      -90.45545697  energy(sigma->0) =      -90.44417917


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




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



 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.3881590E-05  (-0.1057540E-05)
 number of electron      49.9999945 magnetization 
 augmentation part        2.0417437 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       838.18476844
  -Hartree energ DENC   =     -2807.16992521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.34456164
  PAW double counting   =      5708.98746746    -5647.52980882
  entropy T*S    EENTRO =         0.01690627
  eigenvalues    EBANDS =      -563.90766512
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.43854415 eV

  energy without entropy =      -90.45545042  energy(sigma->0) =      -90.44417957


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




 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 -79.6875       2 -79.7468       3 -79.6619       4 -79.5891       5 -93.1149
       6 -93.1369       7 -92.9707       8 -92.9204       9 -39.6330      10 -39.6360
      11 -39.6697      12 -39.6509      13 -39.6203      14 -39.5668      15 -39.8266
      16 -39.8483      17 -39.9639      18 -43.8833
 
 
 
 E-fermi :  -5.8092     XC(G=0):  -2.6593     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1950      2.00000
      2     -24.0050      2.00000
      3     -23.6770      2.00000
      4     -23.3417      2.00000
      5     -14.1172      2.00000
      6     -13.4148      2.00000
      7     -12.6510      2.00000
      8     -11.6128      2.00000
      9     -10.6125      2.00000
     10      -9.7244      2.00000
     11      -9.4622      2.00000
     12      -9.2494      2.00000
     13      -9.0413      2.00000
     14      -8.5984      2.00000
     15      -8.4584      2.00000
     16      -8.2181      2.00000
     17      -7.9369      2.00000
     18      -7.7625      2.00000
     19      -7.1388      2.00000
     20      -6.8990      2.00000
     21      -6.7537      2.00000
     22      -6.5696      2.00000
     23      -6.3209      2.00178
     24      -6.2113      2.01547
     25      -5.9703      1.98292
     26      -0.0267      0.00000
     27       0.0409      0.00000
     28       0.5287      0.00000
     29       0.6530      0.00000
     30       0.7124      0.00000
     31       1.0813      0.00000
     32       1.3583      0.00000
     33       1.4856      0.00000
     34       1.6298      0.00000
     35       1.6428      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1955      2.00000
      2     -24.0055      2.00000
      3     -23.6774      2.00000
      4     -23.3422      2.00000
      5     -14.1174      2.00000
      6     -13.4151      2.00000
      7     -12.6515      2.00000
      8     -11.6131      2.00000
      9     -10.6121      2.00000
     10      -9.7241      2.00000
     11      -9.4647      2.00000
     12      -9.2498      2.00000
     13      -9.0411      2.00000
     14      -8.5988      2.00000
     15      -8.4584      2.00000
     16      -8.2177      2.00000
     17      -7.9380      2.00000
     18      -7.7632      2.00000
     19      -7.1410      2.00000
     20      -6.9009      2.00000
     21      -6.7543      2.00000
     22      -6.5706      2.00000
     23      -6.3232      2.00168
     24      -6.2058      2.01689
     25      -5.9756      1.99555
     26      -0.0005      0.00000
     27       0.1458      0.00000
     28       0.5795      0.00000
     29       0.6658      0.00000
     30       0.7613      0.00000
     31       0.9150      0.00000
     32       1.2334      0.00000
     33       1.4190      0.00000
     34       1.6073      0.00000
     35       1.6859      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.1955      2.00000
      2     -24.0055      2.00000
      3     -23.6774      2.00000
      4     -23.3422      2.00000
      5     -14.1171      2.00000
      6     -13.4150      2.00000
      7     -12.6524      2.00000
      8     -11.6134      2.00000
      9     -10.6105      2.00000
     10      -9.7252      2.00000
     11      -9.4628      2.00000
     12      -9.2502      2.00000
     13      -9.0411      2.00000
     14      -8.5973      2.00000
     15      -8.4619      2.00000
     16      -8.2200      2.00000
     17      -7.9410      2.00000
     18      -7.7627      2.00000
     19      -7.1379      2.00000
     20      -6.9010      2.00000
     21      -6.7583      2.00000
     22      -6.5690      2.00000
     23      -6.3173      2.00193
     24      -6.2116      2.01539
     25      -5.9655      1.97021
     26      -0.0085      0.00000
     27       0.0740      0.00000
     28       0.4921      0.00000
     29       0.6542      0.00000
     30       0.9489      0.00000
     31       0.9684      0.00000
     32       1.0658      0.00000
     33       1.3975      0.00000
     34       1.5564      0.00000
     35       1.6994      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.1955      2.00000
      2     -24.0056      2.00000
      3     -23.6775      2.00000
      4     -23.3421      2.00000
      5     -14.1175      2.00000
      6     -13.4148      2.00000
      7     -12.6515      2.00000
      8     -11.6135      2.00000
      9     -10.6124      2.00000
     10      -9.7250      2.00000
     11      -9.4634      2.00000
     12      -9.2513      2.00000
     13      -9.0396      2.00000
     14      -8.5971      2.00000
     15      -8.4590      2.00000
     16      -8.2198      2.00000
     17      -7.9382      2.00000
     18      -7.7630      2.00000
     19      -7.1401      2.00000
     20      -6.8976      2.00000
     21      -6.7549      2.00000
     22      -6.5696      2.00000
     23      -6.3228      2.00170
     24      -6.2135      2.01492
     25      -5.9709      1.98443
     26      -0.0055      0.00000
     27       0.1643      0.00000
     28       0.4639      0.00000
     29       0.6717      0.00000
     30       0.7703      0.00000
     31       1.0056      0.00000
     32       1.1608      0.00000
     33       1.3974      0.00000
     34       1.5727      0.00000
     35       1.6661      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.1955      2.00000
      2     -24.0055      2.00000
      3     -23.6775      2.00000
      4     -23.3421      2.00000
      5     -14.1171      2.00000
      6     -13.4149      2.00000
      7     -12.6525      2.00000
      8     -11.6132      2.00000
      9     -10.6099      2.00000
     10      -9.7245      2.00000
     11      -9.4650      2.00000
     12      -9.2502      2.00000
     13      -9.0404      2.00000
     14      -8.5972      2.00000
     15      -8.4616      2.00000
     16      -8.2192      2.00000
     17      -7.9414      2.00000
     18      -7.7626      2.00000
     19      -7.1398      2.00000
     20      -6.9017      2.00000
     21      -6.7579      2.00000
     22      -6.5692      2.00000
     23      -6.3190      2.00186
     24      -6.2055      2.01698
     25      -5.9698      1.98161
     26       0.0201      0.00000
     27       0.1368      0.00000
     28       0.5841      0.00000
     29       0.7080      0.00000
     30       0.8422      0.00000
     31       1.0156      0.00000
     32       1.1965      0.00000
     33       1.2560      0.00000
     34       1.4606      0.00000
     35       1.5268      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.1955      2.00000
      2     -24.0054      2.00000
      3     -23.6774      2.00000
      4     -23.3422      2.00000
      5     -14.1172      2.00000
      6     -13.4146      2.00000
      7     -12.6527      2.00000
      8     -11.6135      2.00000
      9     -10.6101      2.00000
     10      -9.7254      2.00000
     11      -9.4635      2.00000
     12      -9.2519      2.00000
     13      -9.0389      2.00000
     14      -8.5955      2.00000
     15      -8.4621      2.00000
     16      -8.2212      2.00000
     17      -7.9416      2.00000
     18      -7.7626      2.00000
     19      -7.1386      2.00000
     20      -6.8985      2.00000
     21      -6.7585      2.00000
     22      -6.5681      2.00000
     23      -6.3187      2.00187
     24      -6.2130      2.01503
     25      -5.9651      1.96909
     26       0.0263      0.00000
     27       0.1462      0.00000
     28       0.5173      0.00000
     29       0.6784      0.00000
     30       0.8173      0.00000
     31       1.0044      0.00000
     32       1.1065      0.00000
     33       1.2721      0.00000
     34       1.4464      0.00000
     35       1.7533      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.1953      2.00000
      2     -24.0055      2.00000
      3     -23.6774      2.00000
      4     -23.3423      2.00000
      5     -14.1175      2.00000
      6     -13.4148      2.00000
      7     -12.6517      2.00000
      8     -11.6132      2.00000
      9     -10.6117      2.00000
     10      -9.7242      2.00000
     11      -9.4653      2.00000
     12      -9.2514      2.00000
     13      -9.0389      2.00000
     14      -8.5969      2.00000
     15      -8.4587      2.00000
     16      -8.2189      2.00000
     17      -7.9386      2.00000
     18      -7.7633      2.00000
     19      -7.1419      2.00000
     20      -6.8985      2.00000
     21      -6.7545      2.00000
     22      -6.5698      2.00000
     23      -6.3245      2.00164
     24      -6.2072      2.01653
     25      -5.9752      1.99453
     26       0.0106      0.00000
     27       0.2449      0.00000
     28       0.6135      0.00000
     29       0.6590      0.00000
     30       0.8056      0.00000
     31       0.9788      0.00000
     32       1.1811      0.00000
     33       1.2590      0.00000
     34       1.3906      0.00000
     35       1.5555      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.1952      2.00000
      2     -24.0051      2.00000
      3     -23.6770      2.00000
      4     -23.3418      2.00000
      5     -14.1170      2.00000
      6     -13.4145      2.00000
      7     -12.6524      2.00000
      8     -11.6128      2.00000
      9     -10.6092      2.00000
     10      -9.7244      2.00000
     11      -9.4653      2.00000
     12      -9.2514      2.00000
     13      -9.0379      2.00000
     14      -8.5949      2.00000
     15      -8.4614      2.00000
     16      -8.2200      2.00000
     17      -7.9417      2.00000
     18      -7.7622      2.00000
     19      -7.1398      2.00000
     20      -6.8987      2.00000
     21      -6.7578      2.00000
     22      -6.5679      2.00000
     23      -6.3197      2.00183
     24      -6.2063      2.01676
     25      -5.9690      1.97941
     26       0.0509      0.00000
     27       0.2051      0.00000
     28       0.5780      0.00000
     29       0.6562      0.00000
     30       0.9450      0.00000
     31       1.0733      0.00000
     32       1.1355      0.00000
     33       1.2809      0.00000
     34       1.4164      0.00000
     35       1.5311      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  -0.038  -0.019   0.002   0.048   0.024  -0.003
-16.762  20.568   0.048   0.024  -0.003  -0.061  -0.031   0.003
 -0.038   0.048 -10.244   0.015  -0.038  12.654  -0.020   0.051
 -0.019   0.024   0.015 -10.254   0.065  -0.020  12.667  -0.087
  0.002  -0.003  -0.038   0.065 -10.345   0.051  -0.087  12.788
  0.048  -0.061  12.654  -0.020   0.051 -15.549   0.027  -0.069
  0.024  -0.031  -0.020  12.667  -0.087   0.027 -15.566   0.116
 -0.003   0.003   0.051  -0.087  12.788  -0.069   0.116 -15.730
 total augmentation occupancy for first ion, spin component:           1
  3.018   0.577   0.131   0.065  -0.007   0.053   0.026  -0.003
  0.577   0.140   0.122   0.062  -0.006   0.024   0.012  -0.001
  0.131   0.122   2.264  -0.029   0.077   0.276  -0.020   0.053
  0.065   0.062  -0.029   2.298  -0.130  -0.020   0.292  -0.089
 -0.007  -0.006   0.077  -0.130   2.467   0.053  -0.089   0.414
  0.053   0.024   0.276  -0.020   0.053   0.038  -0.006   0.015
  0.026   0.012  -0.020   0.292  -0.089  -0.006   0.043  -0.025
 -0.003  -0.001   0.053  -0.089   0.414   0.015  -0.025   0.078


------------------------ 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      -2.23710   874.76845   -34.34859   -51.86127   -62.69023  -602.69223
  Hartree   722.90736  1327.34868   756.93608   -51.70993   -31.53547  -425.52282
  E(xc)    -204.05227  -203.53847  -204.35244     0.04962    -0.06598    -0.38239
  Local   -1293.92851 -2760.66529 -1316.47779   109.67629    89.79178  1011.57958
  n-local    16.95145    16.25756    16.02775     0.36957    -0.66028    -0.23798
  augment     6.83430     6.79079     8.14492    -0.46806     0.32098     0.70195
  Kinetic   742.72566   728.31371   763.26547    -5.96750     4.84414    16.46180
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.2660638     -3.1915022     -3.2715422      0.0887157      0.0049303     -0.0920837
  in kB       -5.2328133     -5.1133525     -5.2415907      0.1421384      0.0078992     -0.1475344
  external PRESSURE =      -5.1959188 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
 -----------------------------------------------------------------------------------------------
   -.279E+02 0.168E+03 0.564E+02   0.287E+02 -.184E+03 -.642E+02   -.838E+00 0.155E+02 0.784E+01   -.142E-03 0.901E-04 0.604E-03
   -.550E+02 -.366E+02 0.141E+03   0.508E+02 0.315E+02 -.158E+03   0.418E+01 0.514E+01 0.169E+02   0.493E-03 0.396E-03 0.507E-03
   0.127E+02 0.542E+02 -.129E+03   0.255E+00 -.559E+02 0.139E+03   -.130E+02 0.170E+01 -.957E+01   0.513E-04 -.236E-03 0.114E-03
   0.104E+03 -.164E+03 0.209E+02   -.138E+03 0.174E+03 -.336E+02   0.343E+02 -.961E+01 0.127E+02   -.714E-03 0.605E-03 0.166E-03
   0.110E+03 0.134E+03 0.951E+00   -.112E+03 -.136E+03 -.112E+01   0.276E+01 0.228E+01 0.151E+00   -.402E-03 -.465E-04 0.595E-03
   -.157E+03 0.656E+02 0.154E+02   0.161E+03 -.667E+02 -.147E+02   -.361E+01 0.102E+01 -.680E+00   0.859E-03 -.134E-02 0.887E-03
   0.831E+02 -.278E+02 -.144E+03   -.845E+02 0.292E+02 0.146E+03   0.148E+01 -.137E+01 -.266E+01   -.664E-04 0.595E-03 -.313E-03
   -.190E+02 -.144E+03 0.398E+02   0.186E+02 0.147E+03 -.398E+02   0.484E+00 -.322E+01 0.466E-01   -.179E-03 0.202E-02 0.108E-03
   0.903E+01 0.439E+02 -.236E+02   -.903E+01 -.466E+02 0.252E+02   0.109E-01 0.271E+01 -.166E+01   -.536E-04 -.779E-04 0.768E-04
   0.440E+02 0.132E+02 0.277E+02   -.464E+02 -.130E+02 -.296E+02   0.246E+01 -.169E+00 0.195E+01   -.554E-04 -.206E-04 0.823E-04
   -.323E+02 0.300E+02 0.311E+02   0.338E+02 -.318E+02 -.332E+02   -.148E+01 0.186E+01 0.216E+01   0.847E-04 -.121E-03 -.396E-04
   -.416E+02 -.269E+00 -.309E+02   0.434E+02 0.902E+00 0.334E+02   -.181E+01 -.636E+00 -.248E+01   0.694E-04 -.170E-04 0.118E-03
   0.480E+02 0.190E+01 -.188E+02   -.512E+02 -.230E+01 0.192E+02   0.314E+01 0.391E+00 -.388E+00   -.337E-04 0.449E-04 0.185E-04
   -.107E+02 -.118E+02 -.461E+02   0.122E+02 0.124E+02 0.488E+02   -.149E+01 -.572E+00 -.272E+01   -.405E-05 0.644E-04 0.321E-04
   0.293E+02 -.235E+02 0.231E+02   -.322E+02 0.243E+02 -.240E+02   0.291E+01 -.782E+00 0.923E+00   -.382E-05 0.102E-03 -.168E-05
   -.271E+02 -.270E+02 0.251E+02   0.293E+02 0.284E+02 -.269E+02   -.213E+01 -.142E+01 0.182E+01   -.262E-05 0.104E-03 -.419E-04
   -.180E+02 -.284E+02 -.249E+02   0.185E+02 0.294E+02 0.277E+02   -.473E+00 -.914E+00 -.279E+01   -.234E-04 0.960E-04 0.580E-04
   -.705E+02 -.561E+02 0.123E+02   0.779E+02 0.594E+02 -.141E+02   -.735E+01 -.336E+01 0.179E+01   -.554E-03 -.134E-03 0.158E-03
 -----------------------------------------------------------------------------------------------
   -.195E+02 -.854E+01 -.233E+02   0.853E-13 0.497E-13 -.604E-13   0.195E+02 0.853E+01 0.233E+02   -.678E-03 0.212E-02 0.313E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64727      2.54509      4.77047         0.011211      0.005896     -0.010946
      5.56701      4.76644      3.52725        -0.005306      0.041835     -0.005176
      3.25255      3.76469      6.72460        -0.042591      0.028671      0.041130
      2.68174      6.40670      6.28315        -0.057734     -0.049486      0.027886
      3.27276      2.51243      5.66631        -0.012583     -0.029204     -0.015063
      5.97961      3.36069      4.26976        -0.017350     -0.016371      0.007661
      2.56015      5.13266      7.32995         0.025978      0.017130     -0.057806
      5.37652      6.39982      3.62498         0.012920     -0.043843      0.001979
      3.26767      1.24251      6.44179         0.001782      0.012485     -0.018984
      2.10359      2.59598      4.74280         0.026233      0.009285      0.027310
      6.66882      2.50232      3.27287        -0.003380      0.019511      0.016389
      6.84192      3.66992      5.44801        -0.011894     -0.003037     -0.019361
      1.09672      4.94055      7.51002         0.030496     -0.010489     -0.009079
      3.26678      5.40644      8.61229        -0.008716      0.007204     -0.009134
      4.00178      6.77296      3.18798         0.010830     -0.019219     -0.009437
      6.38777      7.07292      2.76230         0.003622      0.004808      0.012972
      5.57090      6.85318      5.04428        -0.022948      0.005060     -0.008158
      3.55730      6.77990      6.09176         0.059430      0.019762      0.027816
 -----------------------------------------------------------------------------------
    total drift:                                0.001320     -0.008079      0.015805


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.4385441461 eV

  energy  without entropy=      -90.4554504175  energy(sigma->0) =      -90.44417957
 


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




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



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        1.235   2.978   0.005   4.217
    2        1.233   2.974   0.005   4.213
    3        1.235   2.976   0.005   4.215
    4        1.245   2.945   0.010   4.201
    5        0.670   0.956   0.308   1.935
    6        0.670   0.956   0.308   1.934
    7        0.674   0.959   0.299   1.931
    8        0.687   0.977   0.204   1.867
    9        0.152   0.001   0.000   0.153
   10        0.152   0.001   0.000   0.152
   11        0.152   0.001   0.000   0.153
   12        0.152   0.001   0.000   0.152
   13        0.152   0.001   0.000   0.153
   14        0.152   0.001   0.000   0.153
   15        0.150   0.001   0.000   0.151
   16        0.150   0.001   0.000   0.151
   17        0.151   0.001   0.000   0.151
   18        0.153   0.006   0.000   0.160
--------------------------------------------------
tot           9.17   15.73    1.14   26.04
 

 total amount of memory used by VASP MPI-rank0   218263. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1513. 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):      162.855
                            User time (sec):      161.959
                          System time (sec):        0.896
                         Elapsed time (sec):      163.001
  
                   Maximum memory used (kb):      887184.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       179573
                          Major page faults:            0
                 Voluntary context switches:         3166