iterations/neb0_image02_iter56_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 2024.09.29  23:05:13
 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  0.468  0.236  0.475-   5 1.64   6 1.65
   2  0.544  0.475  0.374-   6 1.63   8 1.65
   3  0.333  0.377  0.661-   5 1.64   7 1.64
   4  0.281  0.635  0.601-  18 0.98   7 1.65
   5  0.329  0.245  0.563-   9 1.49  10 1.49   3 1.64   1 1.64
   6  0.596  0.331  0.432-  11 1.48  12 1.49   2 1.63   1 1.65
   7  0.267  0.517  0.715-  13 1.49  14 1.49   3 1.64   4 1.65
   8  0.528  0.638  0.380-  15 1.48  16 1.49  17 1.50   2 1.65
   9  0.323  0.123  0.649-   5 1.49
  10  0.213  0.253  0.470-   5 1.49
  11  0.667  0.260  0.323-   6 1.48
  12  0.683  0.354  0.551-   6 1.49
  13  0.121  0.498  0.737-   7 1.49
  14  0.341  0.554  0.839-   7 1.49
  15  0.387  0.677  0.358-   8 1.48
  16  0.614  0.699  0.274-   8 1.49
  17  0.575  0.691  0.513-   8 1.50
  18  0.339  0.713  0.616-   4 0.98
 
  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)
     0.468040250  0.236041650  0.475224080
     0.544379110  0.474732940  0.374169430
     0.333323300  0.376630400  0.660824740
     0.280999910  0.634730580  0.601140540
     0.329407640  0.244651550  0.563128190
     0.595882050  0.330802000  0.432000520
     0.267201880  0.517000020  0.715255280
     0.528197770  0.638477160  0.380263430
     0.322918720  0.122660820  0.648607140
     0.212866180  0.252565490  0.469881370
     0.666751940  0.259584420  0.322683790
     0.683369290  0.354088610  0.550677750
     0.121311050  0.497978900  0.737299460
     0.340754480  0.553993870  0.839214960
     0.387100040  0.676749250  0.357904700
     0.613802230  0.698543250  0.274387020
     0.575137820  0.690559730  0.512762570
     0.338642500  0.712727330  0.615633000

  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) 
   0.46804025  0.23604165  0.47522408
   0.54437911  0.47473294  0.37416943
   0.33332330  0.37663040  0.66082474
   0.28099991  0.63473058  0.60114054
   0.32940764  0.24465155  0.56312819
   0.59588205  0.33080200  0.43200052
   0.26720188  0.51700002  0.71525528
   0.52819777  0.63847716  0.38026343
   0.32291872  0.12266082  0.64860714
   0.21286618  0.25256549  0.46988137
   0.66675194  0.25958442  0.32268379
   0.68336929  0.35408861  0.55067775
   0.12131105  0.49797890  0.73729946
   0.34075448  0.55399387  0.83921496
   0.38710004  0.67674925  0.35790470
   0.61380223  0.69854325  0.27438702
   0.57513782  0.69055973  0.51276257
   0.33864250  0.71272733  0.61563300
 
 position of ions in cartesian coordinates  (Angst):
   4.68040250  2.36041650  4.75224080
   5.44379110  4.74732940  3.74169430
   3.33323300  3.76630400  6.60824740
   2.80999910  6.34730580  6.01140540
   3.29407640  2.44651550  5.63128190
   5.95882050  3.30802000  4.32000520
   2.67201880  5.17000020  7.15255280
   5.28197770  6.38477160  3.80263430
   3.22918720  1.22660820  6.48607140
   2.12866180  2.52565490  4.69881370
   6.66751940  2.59584420  3.22683790
   6.83369290  3.54088610  5.50677750
   1.21311050  4.97978900  7.37299460
   3.40754480  5.53993870  8.39214960
   3.87100040  6.76749250  3.57904700
   6.13802230  6.98543250  2.74387020
   5.75137820  6.90559730  5.12762570
   3.38642500  7.12727330  6.15633000
 


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


 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         1337
 Maximum index for augmentation-charges         4067 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.3679027E+03  (-0.1429358E+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  =       911.48390105
  -Hartree energ DENC   =     -2706.09781719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.90593104
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.00455481
  eigenvalues    EBANDS =      -270.10955566
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       367.90272243 eV

  energy without entropy =      367.90727723  energy(sigma->0) =      367.90424070


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




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



 eigenvalue-minimisations  :   834
 total energy-change (2. order) :-0.3632749E+03  (-0.3484795E+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  =       911.48390105
  -Hartree energ DENC   =     -2706.09781719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.90593104
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00417129
  eigenvalues    EBANDS =      -633.39320920
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.62779498 eV

  energy without entropy =        4.62362370  energy(sigma->0) =        4.62640455


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.1003039E+03  (-0.9996808E+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  =       911.48390105
  -Hartree energ DENC   =     -2706.09781719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.90593104
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01787075
  eigenvalues    EBANDS =      -733.71081015
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.67610650 eV

  energy without entropy =      -95.69397725  energy(sigma->0) =      -95.68206342


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.4477843E+01  (-0.4467602E+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  =       911.48390105
  -Hartree energ DENC   =     -2706.09781719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.90593104
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02445548
  eigenvalues    EBANDS =      -738.19523808
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.15394970 eV

  energy without entropy =     -100.17840518  energy(sigma->0) =     -100.16210153


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.8718665E-01  (-0.8714370E-01)
 number of electron      49.9999891 magnetization 
 augmentation part        2.6704368 magnetization 

 Broyden mixing:
  rms(total) = 0.22225E+01    rms(broyden)= 0.22215E+01
  rms(prec ) = 0.27327E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2706.09781719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.90593104
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02401367
  eigenvalues    EBANDS =      -738.28198291
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.24113635 eV

  energy without entropy =     -100.26515001  energy(sigma->0) =     -100.24914090


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.8595491E+01  (-0.3095383E+01)
 number of electron      49.9999908 magnetization 
 augmentation part        2.1091623 magnetization 

 Broyden mixing:
  rms(total) = 0.11689E+01    rms(broyden)= 0.11685E+01
  rms(prec ) = 0.13030E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1687
  1.1687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2809.06187954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.63752078
  PAW double counting   =      3106.38470276    -3044.79845574
  entropy T*S    EENTRO =         0.01907979
  eigenvalues    EBANDS =      -631.94566611
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.64564581 eV

  energy without entropy =      -91.66472560  energy(sigma->0) =      -91.65200574


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.8248959E+00  (-0.1816894E+00)
 number of electron      49.9999910 magnetization 
 augmentation part        2.0219039 magnetization 

 Broyden mixing:
  rms(total) = 0.48377E+00    rms(broyden)= 0.48370E+00
  rms(prec ) = 0.59152E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2618
  1.1373  1.3864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2835.33967512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.72008140
  PAW double counting   =      4734.33443983    -4672.86428930
  entropy T*S    EENTRO =         0.01823848
  eigenvalues    EBANDS =      -606.80859741
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.82074988 eV

  energy without entropy =      -90.83898836  energy(sigma->0) =      -90.82682938


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.3885708E+00  (-0.5651873E-01)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0451133 magnetization 

 Broyden mixing:
  rms(total) = 0.16841E+00    rms(broyden)= 0.16840E+00
  rms(prec ) = 0.23086E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4683
  2.2039  1.1006  1.1006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2850.49998964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.95792268
  PAW double counting   =      5447.33309442    -5385.86515515
  entropy T*S    EENTRO =         0.01750066
  eigenvalues    EBANDS =      -592.49460434
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.43217912 eV

  energy without entropy =      -90.44967978  energy(sigma->0) =      -90.43801268


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.8993385E-01  (-0.1398249E-01)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0483837 magnetization 

 Broyden mixing:
  rms(total) = 0.43570E-01    rms(broyden)= 0.43546E-01
  rms(prec ) = 0.87549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5030
  2.3581  1.1078  1.1078  1.4383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2866.78972863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.99489895
  PAW double counting   =      5756.21778062    -5694.80600124
  entropy T*S    EENTRO =         0.01734208
  eigenvalues    EBANDS =      -577.09558931
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.34224527 eV

  energy without entropy =      -90.35958735  energy(sigma->0) =      -90.34802597


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.6611934E-02  (-0.4509898E-02)
 number of electron      49.9999910 magnetization 
 augmentation part        2.0376357 magnetization 

 Broyden mixing:
  rms(total) = 0.31716E-01    rms(broyden)= 0.31703E-01
  rms(prec ) = 0.55168E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5428
  2.2884  2.2884  0.9074  1.1149  1.1149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2875.53544778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.35694562
  PAW double counting   =      5789.55611135    -5728.15743198
  entropy T*S    EENTRO =         0.01696315
  eigenvalues    EBANDS =      -568.69182595
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.33563334 eV

  energy without entropy =      -90.35259649  energy(sigma->0) =      -90.34128772


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




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



 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.3697409E-02  (-0.7177423E-03)
 number of electron      49.9999910 magnetization 
 augmentation part        2.0396867 magnetization 

 Broyden mixing:
  rms(total) = 0.15155E-01    rms(broyden)= 0.15153E-01
  rms(prec ) = 0.33821E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5459
  2.6942  1.9660  1.0901  1.0901  1.2175  1.2175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2877.00689614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.32664737
  PAW double counting   =      5738.82138197    -5677.39051525
  entropy T*S    EENTRO =         0.01688636
  eigenvalues    EBANDS =      -567.22588730
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.33933075 eV

  energy without entropy =      -90.35621711  energy(sigma->0) =      -90.34495954


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




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



 eigenvalue-minimisations  :   629
 total energy-change (2. order) :-0.3281511E-02  (-0.6472979E-03)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0434844 magnetization 

 Broyden mixing:
  rms(total) = 0.12249E-01    rms(broyden)= 0.12239E-01
  rms(prec ) = 0.23004E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5367
  2.7008  2.5996  0.9532  1.1432  1.1432  1.1084  1.1084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2879.44400197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39642238
  PAW double counting   =      5736.75382205    -5675.31048159
  entropy T*S    EENTRO =         0.01694187
  eigenvalues    EBANDS =      -564.87436725
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.34261226 eV

  energy without entropy =      -90.35955413  energy(sigma->0) =      -90.34825955


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




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



 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.2945233E-02  (-0.1089897E-03)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0434067 magnetization 

 Broyden mixing:
  rms(total) = 0.81261E-02    rms(broyden)= 0.81255E-02
  rms(prec ) = 0.15253E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6924
  3.5884  2.4564  2.1542  0.9309  1.0901  1.0901  1.1146  1.1146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2880.24891132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.37344156
  PAW double counting   =      5714.70521757    -5653.25613721
  entropy T*S    EENTRO =         0.01681480
  eigenvalues    EBANDS =      -564.05503515
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.34555749 eV

  energy without entropy =      -90.36237229  energy(sigma->0) =      -90.35116243


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




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



 eigenvalue-minimisations  :   637
 total energy-change (2. order) :-0.3096040E-02  (-0.1757303E-03)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0414783 magnetization 

 Broyden mixing:
  rms(total) = 0.60147E-02    rms(broyden)= 0.60106E-02
  rms(prec ) = 0.95564E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7301
  4.3605  2.4904  2.4220  1.1488  1.1488  1.0525  0.8878  1.0302  1.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2881.82751742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41543289
  PAW double counting   =      5729.52644832    -5668.07912322
  entropy T*S    EENTRO =         0.01670146
  eigenvalues    EBANDS =      -562.51964781
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.34865353 eV

  energy without entropy =      -90.36535499  energy(sigma->0) =      -90.35422069


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




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



 eigenvalue-minimisations  :   773
 total energy-change (2. order) :-0.2528685E-02  (-0.6065467E-04)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0407967 magnetization 

 Broyden mixing:
  rms(total) = 0.38114E-02    rms(broyden)= 0.38095E-02
  rms(prec ) = 0.57029E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7629
  5.2243  2.6880  2.2551  1.0621  1.0621  1.4141  1.0933  1.0933  0.9143  0.8223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2882.26056836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.42303707
  PAW double counting   =      5731.90562967    -5670.46074997
  entropy T*S    EENTRO =         0.01672239
  eigenvalues    EBANDS =      -562.09430527
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.35118222 eV

  energy without entropy =      -90.36790461  energy(sigma->0) =      -90.35675635


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




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



 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1004889E-02  (-0.3735577E-04)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0419572 magnetization 

 Broyden mixing:
  rms(total) = 0.33191E-02    rms(broyden)= 0.33171E-02
  rms(prec ) = 0.46931E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8225
  5.7468  2.8857  2.5650  1.6965  1.1260  1.1260  1.0432  1.0432  0.8964  0.9591
  0.9591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2882.21169472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41244633
  PAW double counting   =      5727.69131772    -5666.24345961
  entropy T*S    EENTRO =         0.01672394
  eigenvalues    EBANDS =      -562.13657301
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.35218711 eV

  energy without entropy =      -90.36891104  energy(sigma->0) =      -90.35776175


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




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



 eigenvalue-minimisations  :   649
 total energy-change (2. order) :-0.9819336E-03  (-0.1585434E-04)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0424175 magnetization 

 Broyden mixing:
  rms(total) = 0.20830E-02    rms(broyden)= 0.20825E-02
  rms(prec ) = 0.27749E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8324
  6.3077  3.0072  2.5235  2.0099  1.0018  1.0018  1.1115  1.1115  1.1506  0.9011
  0.9315  0.9315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2882.28090151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41113870
  PAW double counting   =      5728.71303747    -5667.26482034
  entropy T*S    EENTRO =         0.01670302
  eigenvalues    EBANDS =      -562.06737862
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.35316904 eV

  energy without entropy =      -90.36987206  energy(sigma->0) =      -90.35873671


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.2490954E-03  (-0.9462883E-05)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0421300 magnetization 

 Broyden mixing:
  rms(total) = 0.12672E-02    rms(broyden)= 0.12658E-02
  rms(prec ) = 0.16894E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9137
  6.8293  3.5574  2.5487  2.2308  0.9924  0.9924  1.4464  1.1237  1.1237  0.9330
  0.9330  1.0833  1.0833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2882.26077818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40949659
  PAW double counting   =      5729.14034084    -5667.69209525
  entropy T*S    EENTRO =         0.01668673
  eigenvalues    EBANDS =      -562.08612112
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.35341814 eV

  energy without entropy =      -90.37010487  energy(sigma->0) =      -90.35898038


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




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



 eigenvalue-minimisations  :   503
 total energy-change (2. order) :-0.2013864E-03  (-0.2459118E-05)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0420208 magnetization 

 Broyden mixing:
  rms(total) = 0.43286E-03    rms(broyden)= 0.43254E-03
  rms(prec ) = 0.61240E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9415
  7.3451  3.9590  2.6145  2.3577  1.7414  0.9912  0.9912  1.1413  1.1413  1.0567
  1.0567  0.9478  0.9187  0.9187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2882.24177993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40869833
  PAW double counting   =      5729.56757796    -5668.11926751
  entropy T*S    EENTRO =         0.01668399
  eigenvalues    EBANDS =      -562.10458461
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.35361952 eV

  energy without entropy =      -90.37030351  energy(sigma->0) =      -90.35918085


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




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



 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6928263E-04  (-0.1148332E-05)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0419123 magnetization 

 Broyden mixing:
  rms(total) = 0.33238E-03    rms(broyden)= 0.33217E-03
  rms(prec ) = 0.43908E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9409
  7.5839  4.1697  2.7495  2.2661  1.7184  1.0221  1.0221  1.2307  1.2307  1.1282
  1.1282  1.0679  0.9610  0.9610  0.8735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2882.25088855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40959922
  PAW double counting   =      5730.17958733    -5668.73161276
  entropy T*S    EENTRO =         0.01668381
  eigenvalues    EBANDS =      -562.09611011
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.35368881 eV

  energy without entropy =      -90.37037262  energy(sigma->0) =      -90.35925008


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




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



 eigenvalue-minimisations  :   439
 total energy-change (2. order) :-0.3261768E-04  (-0.5592357E-06)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0418337 magnetization 

 Broyden mixing:
  rms(total) = 0.49660E-03    rms(broyden)= 0.49649E-03
  rms(prec ) = 0.61720E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9591
  7.6914  4.2946  2.5055  2.3914  2.3914  1.8679  1.0036  1.0036  1.2005  1.2005
  1.0541  1.0541  0.9504  0.9504  0.8929  0.8929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2882.25299822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40986220
  PAW double counting   =      5730.28574142    -5668.83808830
  entropy T*S    EENTRO =         0.01668571
  eigenvalues    EBANDS =      -562.09397648
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.35372142 eV

  energy without entropy =      -90.37040713  energy(sigma->0) =      -90.35928333


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




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



 eigenvalue-minimisations  :   445
 total energy-change (2. order) :-0.1937781E-04  (-0.4096898E-06)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0418773 magnetization 

 Broyden mixing:
  rms(total) = 0.44658E-03    rms(broyden)= 0.44653E-03
  rms(prec ) = 0.55308E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9332
  7.7777  4.7150  2.7082  2.7082  2.0366  1.7497  1.0114  1.0114  1.1289  1.1289
  1.0142  1.0142  1.0545  1.0545  0.9354  0.9354  0.8806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2882.23952640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40911313
  PAW double counting   =      5729.52767725    -5668.07998417
  entropy T*S    EENTRO =         0.01668888
  eigenvalues    EBANDS =      -562.10676174
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.35374080 eV

  energy without entropy =      -90.37042969  energy(sigma->0) =      -90.35930376


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




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



 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1685745E-05  (-0.1748316E-06)
 number of electron      49.9999909 magnetization 
 augmentation part        2.0418773 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       911.48390105
  -Hartree energ DENC   =     -2882.23516155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40891320
  PAW double counting   =      5729.37288553    -5667.92507000
  entropy T*S    EENTRO =         0.01668791
  eigenvalues    EBANDS =      -562.11104983
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.35374249 eV

  energy without entropy =      -90.37043040  energy(sigma->0) =      -90.35930512


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




 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 -79.6234       2 -79.6329       3 -79.6828       4 -79.6840       5 -93.1282
       6 -93.0568       7 -93.0164       8 -92.6847       9 -39.6604      10 -39.6411
      11 -39.5977      12 -39.5906      13 -39.5846      14 -39.6838      15 -39.6568
      16 -39.5761      17 -39.7060      18 -43.9263
 
 
 
 E-fermi :  -5.7346     XC(G=0):  -2.6448     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2232      2.00000
      2     -23.9835      2.00000
      3     -23.6393      2.00000
      4     -23.3085      2.00000
      5     -14.0369      2.00000
      6     -13.4397      2.00000
      7     -12.5810      2.00000
      8     -11.5395      2.00000
      9     -10.4926      2.00000
     10      -9.8614      2.00000
     11      -9.4358      2.00000
     12      -9.3253      2.00000
     13      -8.9347      2.00000
     14      -8.5715      2.00000
     15      -8.5025      2.00000
     16      -8.1941      2.00000
     17      -7.8077      2.00000
     18      -7.5694      2.00000
     19      -7.1174      2.00000
     20      -6.9070      2.00000
     21      -6.8364      2.00000
     22      -6.4108      2.00002
     23      -6.2968      2.00052
     24      -6.1332      2.01635
     25      -5.8964      1.98460
     26      -0.0275      0.00000
     27       0.0859      0.00000
     28       0.5860      0.00000
     29       0.6376      0.00000
     30       0.7112      0.00000
     31       1.1943      0.00000
     32       1.3561      0.00000
     33       1.5218      0.00000
     34       1.5838      0.00000
     35       1.7836      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2237      2.00000
      2     -23.9840      2.00000
      3     -23.6398      2.00000
      4     -23.3090      2.00000
      5     -14.0372      2.00000
      6     -13.4400      2.00000
      7     -12.5815      2.00000
      8     -11.5400      2.00000
      9     -10.4920      2.00000
     10      -9.8617      2.00000
     11      -9.4373      2.00000
     12      -9.3264      2.00000
     13      -8.9346      2.00000
     14      -8.5719      2.00000
     15      -8.5021      2.00000
     16      -8.1943      2.00000
     17      -7.8088      2.00000
     18      -7.5698      2.00000
     19      -7.1197      2.00000
     20      -6.9084      2.00000
     21      -6.8378      2.00000
     22      -6.4121      2.00002
     23      -6.2984      2.00050
     24      -6.1286      2.01761
     25      -5.9008      1.99500
     26       0.0285      0.00000
     27       0.1796      0.00000
     28       0.5284      0.00000
     29       0.6991      0.00000
     30       0.7464      0.00000
     31       0.9596      0.00000
     32       1.3016      0.00000
     33       1.4610      0.00000
     34       1.6367      0.00000
     35       1.7504      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2238      2.00000
      2     -23.9840      2.00000
      3     -23.6397      2.00000
      4     -23.3090      2.00000
      5     -14.0365      2.00000
      6     -13.4397      2.00000
      7     -12.5837      2.00000
      8     -11.5402      2.00000
      9     -10.4891      2.00000
     10      -9.8609      2.00000
     11      -9.4356      2.00000
     12      -9.3303      2.00000
     13      -8.9341      2.00000
     14      -8.5717      2.00000
     15      -8.5067      2.00000
     16      -8.1955      2.00000
     17      -7.8103      2.00000
     18      -7.5687      2.00000
     19      -7.1183      2.00000
     20      -6.9048      2.00000
     21      -6.8337      2.00000
     22      -6.4166      2.00002
     23      -6.2959      2.00053
     24      -6.1336      2.01626
     25      -5.8904      1.96899
     26      -0.0453      0.00000
     27       0.1299      0.00000
     28       0.4986      0.00000
     29       0.6480      0.00000
     30       0.9842      0.00000
     31       1.0080      0.00000
     32       1.1249      0.00000
     33       1.5329      0.00000
     34       1.5965      0.00000
     35       1.6610      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2238      2.00000
      2     -23.9840      2.00000
      3     -23.6397      2.00000
      4     -23.3089      2.00000
      5     -14.0372      2.00000
      6     -13.4398      2.00000
      7     -12.5816      2.00000
      8     -11.5402      2.00000
      9     -10.4924      2.00000
     10      -9.8622      2.00000
     11      -9.4373      2.00000
     12      -9.3251      2.00000
     13      -8.9348      2.00000
     14      -8.5713      2.00000
     15      -8.5029      2.00000
     16      -8.1945      2.00000
     17      -7.8090      2.00000
     18      -7.5702      2.00000
     19      -7.1200      2.00000
     20      -6.9049      2.00000
     21      -6.8376      2.00000
     22      -6.4125      2.00002
     23      -6.2975      2.00051
     24      -6.1339      2.01617
     25      -5.8977      1.98780
     26       0.0383      0.00000
     27       0.1672      0.00000
     28       0.4957      0.00000
     29       0.6912      0.00000
     30       0.7158      0.00000
     31       1.0664      0.00000
     32       1.2542      0.00000
     33       1.4703      0.00000
     34       1.6244      0.00000
     35       1.6975      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2236      2.00000
      2     -23.9840      2.00000
      3     -23.6398      2.00000
      4     -23.3089      2.00000
      5     -14.0364      2.00000
      6     -13.4397      2.00000
      7     -12.5838      2.00000
      8     -11.5400      2.00000
      9     -10.4882      2.00000
     10      -9.8608      2.00000
     11      -9.4367      2.00000
     12      -9.3310      2.00000
     13      -8.9335      2.00000
     14      -8.5715      2.00000
     15      -8.5060      2.00000
     16      -8.1951      2.00000
     17      -7.8107      2.00000
     18      -7.5684      2.00000
     19      -7.1194      2.00000
     20      -6.9059      2.00000
     21      -6.8342      2.00000
     22      -6.4170      2.00002
     23      -6.2970      2.00051
     24      -6.1279      2.01780
     25      -5.8943      1.97925
     26      -0.0119      0.00000
     27       0.2052      0.00000
     28       0.5851      0.00000
     29       0.6516      0.00000
     30       0.8413      0.00000
     31       1.0765      0.00000
     32       1.1893      0.00000
     33       1.3429      0.00000
     34       1.5186      0.00000
     35       1.6089      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2235      2.00000
      2     -23.9839      2.00000
      3     -23.6397      2.00000
      4     -23.3091      2.00000
      5     -14.0365      2.00000
      6     -13.4396      2.00000
      7     -12.5838      2.00000
      8     -11.5404      2.00000
      9     -10.4886      2.00000
     10      -9.8614      2.00000
     11      -9.4366      2.00000
     12      -9.3298      2.00000
     13      -8.9336      2.00000
     14      -8.5709      2.00000
     15      -8.5068      2.00000
     16      -8.1954      2.00000
     17      -7.8108      2.00000
     18      -7.5689      2.00000
     19      -7.1196      2.00000
     20      -6.9022      2.00000
     21      -6.8340      2.00000
     22      -6.4175      2.00002
     23      -6.2962      2.00053
     24      -6.1333      2.01632
     25      -5.8906      1.96946
     26       0.0167      0.00000
     27       0.1864      0.00000
     28       0.4681      0.00000
     29       0.6932      0.00000
     30       0.8400      0.00000
     31       1.0357      0.00000
     32       1.2084      0.00000
     33       1.4193      0.00000
     34       1.5328      0.00000
     35       1.6997      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2237      2.00000
      2     -23.9839      2.00000
      3     -23.6396      2.00000
      4     -23.3090      2.00000
      5     -14.0372      2.00000
      6     -13.4399      2.00000
      7     -12.5817      2.00000
      8     -11.5402      2.00000
      9     -10.4914      2.00000
     10      -9.8620      2.00000
     11      -9.4382      2.00000
     12      -9.3257      2.00000
     13      -8.9343      2.00000
     14      -8.5712      2.00000
     15      -8.5020      2.00000
     16      -8.1942      2.00000
     17      -7.8095      2.00000
     18      -7.5700      2.00000
     19      -7.1215      2.00000
     20      -6.9058      2.00000
     21      -6.8379      2.00000
     22      -6.4130      2.00002
     23      -6.2984      2.00050
     24      -6.1283      2.01768
     25      -5.9012      1.99605
     26       0.0556      0.00000
     27       0.2558      0.00000
     28       0.5858      0.00000
     29       0.6447      0.00000
     30       0.8483      0.00000
     31       0.9734      0.00000
     32       1.2119      0.00000
     33       1.3336      0.00000
     34       1.4814      0.00000
     35       1.6840      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2233      2.00000
      2     -23.9835      2.00000
      3     -23.6393      2.00000
      4     -23.3086      2.00000
      5     -14.0363      2.00000
      6     -13.4394      2.00000
      7     -12.5836      2.00000
      8     -11.5398      2.00000
      9     -10.4876      2.00000
     10      -9.8609      2.00000
     11      -9.4374      2.00000
     12      -9.3301      2.00000
     13      -8.9327      2.00000
     14      -8.5703      2.00000
     15      -8.5055      2.00000
     16      -8.1947      2.00000
     17      -7.8110      2.00000
     18      -7.5680      2.00000
     19      -7.1207      2.00000
     20      -6.9029      2.00000
     21      -6.8335      2.00000
     22      -6.4176      2.00002
     23      -6.2965      2.00052
     24      -6.1273      2.01797
     25      -5.8940      1.97845
     26       0.0382      0.00000
     27       0.2492      0.00000
     28       0.5680      0.00000
     29       0.6072      0.00000
     30       0.9412      0.00000
     31       1.1247      0.00000
     32       1.1901      0.00000
     33       1.3433      0.00000
     34       1.4953      0.00000
     35       1.6735      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
 13.668 -16.746  -0.048  -0.022   0.006   0.060   0.027  -0.008
-16.746  20.547   0.061   0.028  -0.008  -0.077  -0.035   0.010
 -0.048   0.061 -10.241   0.011  -0.036  12.648  -0.015   0.049
 -0.022   0.028   0.011 -10.239   0.060  -0.015  12.647  -0.080
  0.006  -0.008  -0.036   0.060 -10.330   0.049  -0.080  12.768
  0.060  -0.077  12.648  -0.015   0.049 -15.542   0.020  -0.066
  0.027  -0.035  -0.015  12.647  -0.080   0.020 -15.539   0.108
 -0.008   0.010   0.049  -0.080  12.768  -0.066   0.108 -15.702
 total augmentation occupancy for first ion, spin component:           1
  3.003   0.568   0.167   0.075  -0.021   0.068   0.030  -0.009
  0.568   0.140   0.156   0.071  -0.020   0.031   0.014  -0.004
  0.167   0.156   2.272  -0.022   0.071   0.285  -0.015   0.050
  0.075   0.071  -0.022   2.285  -0.119  -0.015   0.285  -0.083
 -0.021  -0.020   0.071  -0.119   2.446   0.050  -0.083   0.406
  0.068   0.031   0.285  -0.015   0.050   0.040  -0.005   0.014
  0.030   0.014  -0.015   0.285  -0.083  -0.005   0.041  -0.023
 -0.009  -0.004   0.050  -0.083   0.406   0.014  -0.023   0.075


------------------------ 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     -30.62898  1071.78658  -129.67580   -56.98784   -38.52193  -588.78437
  Hartree   731.97549  1462.97325   687.28925   -60.01888   -26.86640  -434.43058
  E(xc)    -204.32388  -203.35548  -204.43285     0.10646     0.02221    -0.26741
  Local   -1287.61118 -3078.80080 -1153.37636   125.47053    66.59416  1014.84725
  n-local    17.38904    16.53344    15.87378     0.21743    -0.44766    -0.12701
  augment     7.56221     5.98004     8.22438    -0.63417    -0.03882     0.24177
  Kinetic   754.97150   714.13522   766.00371    -8.28211    -1.17117     7.99463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.1327377     -3.2146932     -2.5608284     -0.1285859     -0.4296052     -0.5257227
  in kB       -5.0192014     -5.1505086     -4.1029012     -0.2060174     -0.6883036     -0.8423009
  external PRESSURE =      -4.7575370 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
 -----------------------------------------------------------------------------------------------
   -.360E+02 0.190E+03 0.630E+02   0.385E+02 -.210E+03 -.719E+02   -.247E+01 0.197E+02 0.892E+01   0.299E-04 -.463E-03 -.128E-03
   -.549E+02 -.431E+02 0.136E+03   0.480E+02 0.393E+02 -.149E+03   0.684E+01 0.389E+01 0.132E+02   0.112E-03 0.131E-04 -.790E-03
   0.170E+02 0.526E+02 -.138E+03   -.324E+01 -.541E+02 0.147E+03   -.138E+02 0.142E+01 -.881E+01   -.135E-04 -.208E-03 0.310E-03
   0.101E+03 -.144E+03 0.399E+02   -.122E+03 0.136E+03 -.685E+02   0.214E+02 0.831E+01 0.286E+02   -.307E-03 0.527E-03 -.205E-04
   0.118E+03 0.134E+03 -.558E+01   -.120E+03 -.136E+03 0.533E+01   0.250E+01 0.208E+01 0.260E+00   -.464E-03 -.530E-03 0.378E-04
   -.165E+03 0.634E+02 0.227E+02   0.168E+03 -.641E+02 -.225E+02   -.364E+01 0.558E+00 -.205E+00   0.227E-03 0.672E-03 -.398E-03
   0.849E+02 -.352E+02 -.151E+03   -.865E+02 0.370E+02 0.154E+03   0.155E+01 -.192E+01 -.273E+01   -.226E-03 0.702E-03 -.166E-05
   -.277E+02 -.144E+03 0.466E+02   0.274E+02 0.148E+03 -.470E+02   0.543E+00 -.381E+01 0.357E+00   0.742E-04 -.510E-03 -.103E-03
   0.113E+02 0.422E+02 -.265E+02   -.114E+02 -.448E+02 0.283E+02   0.129E+00 0.257E+01 -.181E+01   -.522E-04 -.955E-04 0.277E-04
   0.446E+02 0.136E+02 0.277E+02   -.470E+02 -.134E+02 -.296E+02   0.243E+01 -.162E+00 0.197E+01   -.629E-04 -.535E-04 0.850E-05
   -.335E+02 0.258E+02 0.346E+02   0.350E+02 -.274E+02 -.370E+02   -.152E+01 0.153E+01 0.237E+01   0.459E-04 -.314E-04 -.663E-04
   -.430E+02 0.168E+01 -.309E+02   0.448E+02 -.121E+01 0.333E+02   -.184E+01 -.487E+00 -.249E+01   0.872E-04 0.103E-04 0.416E-04
   0.485E+02 0.763E+00 -.204E+02   -.516E+02 -.122E+01 0.209E+02   0.312E+01 0.370E+00 -.461E+00   -.727E-04 0.123E-04 0.313E-04
   -.119E+02 -.146E+02 -.470E+02   0.134E+02 0.154E+02 0.497E+02   -.156E+01 -.760E+00 -.264E+01   0.156E-04 0.554E-04 0.767E-04
   0.286E+02 -.254E+02 0.242E+02   -.318E+02 0.262E+02 -.248E+02   0.309E+01 -.804E+00 0.456E+00   -.139E-04 0.242E-04 -.473E-05
   -.243E+02 -.259E+02 0.308E+02   0.262E+02 0.272E+02 -.330E+02   -.180E+01 -.126E+01 0.222E+01   0.239E-04 0.192E-04 -.451E-04
   -.248E+02 -.289E+02 -.243E+02   0.258E+02 0.300E+02 0.270E+02   -.998E+00 -.105E+01 -.265E+01   0.568E-05 0.389E-04 0.330E-04
   -.423E+02 -.879E+02 -.170E+02   0.466E+02 0.938E+02 0.180E+02   -.462E+01 -.647E+01 -.970E+00   -.202E-03 -.181E-03 -.263E-04
 -----------------------------------------------------------------------------------------------
   -.942E+01 -.238E+02 -.355E+02   0.497E-13 0.711E-13 0.782E-13   0.942E+01 0.237E+02 0.355E+02   -.793E-03 0.236E-05 -.102E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68040      2.36042      4.75224         0.045613      0.086484      0.009036
      5.44379      4.74733      3.74169        -0.070458      0.069437     -0.026915
      3.33323      3.76630      6.60825        -0.071033     -0.019305      0.018791
      2.81000      6.34731      6.01141         0.260487      0.656381     -0.030030
      3.29408      2.44652      5.63128        -0.012046     -0.031776      0.011751
      5.95882      3.30802      4.32001        -0.038322     -0.072281      0.004940
      2.67202      5.17000      7.15255        -0.027336     -0.127798      0.102119
      5.28198      6.38477      3.80263         0.233917     -0.025211     -0.021399
      3.22919      1.22661      6.48607        -0.011095      0.037146     -0.039252
      2.12866      2.52565      4.69881         0.062541      0.001699      0.058891
      6.66752      2.59584      3.22684         0.018570     -0.020551      0.020309
      6.83369      3.54089      5.50678        -0.017493     -0.018576     -0.018202
      1.21311      4.97979      7.37299         0.025922     -0.083173      0.035511
      3.40754      5.53994      8.39215        -0.017987      0.026550      0.032792
      3.87100      6.76749      3.57905        -0.103951      0.027064     -0.072083
      6.13802      6.98543      2.74387         0.050594      0.026537     -0.058052
      5.75138      6.90560      5.12763        -0.051612     -0.007101      0.001167
      3.38642      7.12727      6.15633        -0.276313     -0.525525     -0.029374
 -----------------------------------------------------------------------------------
    total drift:                                0.000074     -0.019480      0.002677


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.3537424869 eV

  energy  without entropy=      -90.3704303985  energy(sigma->0) =      -90.35930512
 


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




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



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        1.238   2.968   0.005   4.211
    2        1.232   2.981   0.005   4.217
    3        1.235   2.977   0.005   4.216
    4        1.243   2.948   0.010   4.201
    5        0.671   0.954   0.305   1.931
    6        0.671   0.957   0.308   1.935
    7        0.673   0.964   0.304   1.941
    8        0.687   0.980   0.206   1.873
    9        0.152   0.001   0.000   0.153
   10        0.151   0.001   0.000   0.152
   11        0.152   0.001   0.000   0.153
   12        0.152   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        0.152   0.001   0.000   0.152
   16        0.151   0.001   0.000   0.152
   17        0.151   0.001   0.000   0.151
   18        0.150   0.005   0.000   0.156
--------------------------------------------------
tot           9.17   15.74    1.15   26.05
 

 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):      162.613
                            User time (sec):      161.729
                          System time (sec):        0.884
                         Elapsed time (sec):      163.159
  
                   Maximum memory used (kb):      892712.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       180266
                          Major page faults:            0
                 Voluntary context switches:         4876