./iterations/neb0_image09_iter174_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  04:36:15
 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  0.472  0.217  0.494-   6 1.64   5 1.65
   2  0.568  0.452  0.401-   8 1.64   6 1.65
   3  0.323  0.349  0.678-   5 1.64   7 1.65
   4  0.374  0.578  0.543-   7 1.64   8 1.65
   5  0.334  0.216  0.583-   9 1.48  10 1.49   3 1.64   1 1.65
   6  0.606  0.298  0.445-  11 1.48  12 1.49   1 1.64   2 1.65
   7  0.299  0.512  0.673-  13 1.49  14 1.49   4 1.64   3 1.65
   8  0.510  0.598  0.452-  16 1.48  17 1.49   2 1.64   4 1.65
   9  0.336  0.097  0.672-   5 1.48
  10  0.218  0.213  0.488-   5 1.49
  11  0.659  0.229  0.325-   6 1.48
  12  0.704  0.302  0.556-   6 1.49
  13  0.154  0.541  0.659-   7 1.49
  14  0.355  0.568  0.799-   7 1.49
  15  0.319  0.904  0.425-  18 0.76
  16  0.474  0.677  0.332-   8 1.48
  17  0.615  0.665  0.534-   8 1.49
  18  0.289  0.856  0.475-  15 0.76
 
  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)
     0.472160750  0.216795710  0.493914670
     0.567712300  0.452458190  0.400690690
     0.323226810  0.349148080  0.678204130
     0.374234680  0.578442350  0.542740400
     0.333634680  0.215665770  0.582652130
     0.605569960  0.298435060  0.444532790
     0.299065620  0.512104270  0.672977110
     0.510295540  0.597658440  0.451746320
     0.335814390  0.096952120  0.671663670
     0.218309090  0.212920510  0.488292260
     0.659472520  0.229199550  0.325001310
     0.704493410  0.302237080  0.556163740
     0.153888010  0.540581300  0.658960160
     0.355295040  0.568342810  0.798535740
     0.319322410  0.903828540  0.424763880
     0.474059610  0.676792590  0.331830850
     0.614683020  0.665287650  0.533705880
     0.288848280  0.855667880  0.474681990

  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) 
   0.47216075  0.21679571  0.49391467
   0.56771230  0.45245819  0.40069069
   0.32322681  0.34914808  0.67820413
   0.37423468  0.57844235  0.54274040
   0.33363468  0.21566577  0.58265213
   0.60556996  0.29843506  0.44453279
   0.29906562  0.51210427  0.67297711
   0.51029554  0.59765844  0.45174632
   0.33581439  0.09695212  0.67166367
   0.21830909  0.21292051  0.48829226
   0.65947252  0.22919955  0.32500131
   0.70449341  0.30223708  0.55616374
   0.15388801  0.54058130  0.65896016
   0.35529504  0.56834281  0.79853574
   0.31932241  0.90382854  0.42476388
   0.47405961  0.67679259  0.33183085
   0.61468302  0.66528765  0.53370588
   0.28884828  0.85566788  0.47468199
 
 position of ions in cartesian coordinates  (Angst):
   4.72160750  2.16795710  4.93914670
   5.67712300  4.52458190  4.00690690
   3.23226810  3.49148080  6.78204130
   3.74234680  5.78442350  5.42740400
   3.33634680  2.15665770  5.82652130
   6.05569960  2.98435060  4.44532790
   2.99065620  5.12104270  6.72977110
   5.10295540  5.97658440  4.51746320
   3.35814390  0.96952120  6.71663670
   2.18309090  2.12920510  4.88292260
   6.59472520  2.29199550  3.25001310
   7.04493410  3.02237080  5.56163740
   1.53888010  5.40581300  6.58960160
   3.55295040  5.68342810  7.98535740
   3.19322410  9.03828540  4.24763880
   4.74059610  6.76792590  3.31830850
   6.14683020  6.65287650  5.33705880
   2.88848280  8.55667880  4.74681990
 


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


 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   218262. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1512. 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         4065 (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) : 0.3739805E+03  (-0.1427964E+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  =      1067.20009776
  -Hartree energ DENC   =     -2858.99745449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.04279436
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01917701
  eigenvalues    EBANDS =      -267.00890028
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       373.98053234 eV

  energy without entropy =      373.96135534  energy(sigma->0) =      373.97414001


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




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



 eigenvalue-minimisations  :   869
 total energy-change (2. order) :-0.3707364E+03  (-0.3579853E+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  =      1067.20009776
  -Hartree energ DENC   =     -2858.99745449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.04279436
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00146208
  eigenvalues    EBANDS =      -637.72761861
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.24409910 eV

  energy without entropy =        3.24263701  energy(sigma->0) =        3.24361174


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




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



 eigenvalue-minimisations  :   645
 total energy-change (2. order) :-0.9975170E+02  (-0.9941859E+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  =      1067.20009776
  -Hartree energ DENC   =     -2858.99745449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.04279436
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01450682
  eigenvalues    EBANDS =      -737.49235867
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -96.50759623 eV

  energy without entropy =      -96.52210305  energy(sigma->0) =      -96.51243184


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.4725114E+01  (-0.4714133E+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  =      1067.20009776
  -Hartree energ DENC   =     -2858.99745449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.04279436
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01836313
  eigenvalues    EBANDS =      -742.22132864
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -101.23270989 eV

  energy without entropy =     -101.25107302  energy(sigma->0) =     -101.23883093


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.9426663E-01  (-0.9422525E-01)
 number of electron      49.9999979 magnetization 
 augmentation part        2.6988816 magnetization 

 Broyden mixing:
  rms(total) = 0.22664E+01    rms(broyden)= 0.22656E+01
  rms(prec ) = 0.27698E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -2858.99745449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.04279436
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01801005
  eigenvalues    EBANDS =      -742.31524219
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -101.32697652 eV

  energy without entropy =     -101.34498657  energy(sigma->0) =     -101.33297987


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




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



 eigenvalue-minimisations  :   717
 total energy-change (2. order) : 0.8653840E+01  (-0.3089618E+01)
 number of electron      49.9999979 magnetization 
 augmentation part        2.1304053 magnetization 

 Broyden mixing:
  rms(total) = 0.11893E+01    rms(broyden)= 0.11890E+01
  rms(prec ) = 0.13216E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1881
  1.1881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -2960.89341336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.87702046
  PAW double counting   =      3153.25520790    -3091.64481012
  entropy T*S    EENTRO =         0.01788977
  eigenvalues    EBANDS =      -637.12027966
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -92.67313606 eV

  energy without entropy =      -92.69102583  energy(sigma->0) =      -92.67909932


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.8652649E+00  (-0.1716079E+00)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0446215 magnetization 

 Broyden mixing:
  rms(total) = 0.47924E+00    rms(broyden)= 0.47918E+00
  rms(prec ) = 0.58297E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2762
  1.1138  1.4386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -2987.17388399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.05287342
  PAW double counting   =      4864.87936966    -4803.39287109
  entropy T*S    EENTRO =         0.01565929
  eigenvalues    EBANDS =      -612.02426736
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.80787112 eV

  energy without entropy =      -91.82353041  energy(sigma->0) =      -91.81309089


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.3751847E+00  (-0.5444970E-01)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0635211 magnetization 

 Broyden mixing:
  rms(total) = 0.16267E+00    rms(broyden)= 0.16265E+00
  rms(prec ) = 0.22159E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4723
  2.1941  1.1114  1.1114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3002.77851810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.35622561
  PAW double counting   =      5633.21255573    -5571.73752875
  entropy T*S    EENTRO =         0.01426991
  eigenvalues    EBANDS =      -597.33493976
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.43268639 eV

  energy without entropy =      -91.44695630  energy(sigma->0) =      -91.43744303


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.8143403E-01  (-0.1311795E-01)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0656750 magnetization 

 Broyden mixing:
  rms(total) = 0.42286E-01    rms(broyden)= 0.42265E-01
  rms(prec ) = 0.85168E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5730
  2.4291  1.0964  1.0964  1.6700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3018.51451901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.35940038
  PAW double counting   =      5933.20404847    -5871.78220739
  entropy T*S    EENTRO =         0.01423768
  eigenvalues    EBANDS =      -582.46746144
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.35125236 eV

  energy without entropy =      -91.36549005  energy(sigma->0) =      -91.35599826


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




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



 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.8342479E-02  (-0.4365697E-02)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0551639 magnetization 

 Broyden mixing:
  rms(total) = 0.29848E-01    rms(broyden)= 0.29836E-01
  rms(prec ) = 0.52949E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6411
  2.4726  2.4726  0.9467  1.1566  1.1566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3028.24260601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.74169859
  PAW double counting   =      5945.76305605    -5884.35614483
  entropy T*S    EENTRO =         0.01460847
  eigenvalues    EBANDS =      -573.09877111
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.34290988 eV

  energy without entropy =      -91.35751835  energy(sigma->0) =      -91.34777937


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




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



 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.4317743E-02  (-0.1156367E-02)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0618722 magnetization 

 Broyden mixing:
  rms(total) = 0.13227E-01    rms(broyden)= 0.13219E-01
  rms(prec ) = 0.29282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6508
  2.7831  1.9204  1.9204  0.9533  1.1637  1.1637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3029.59537296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.65896392
  PAW double counting   =      5868.45075825    -5806.99870251
  entropy T*S    EENTRO =         0.01455568
  eigenvalues    EBANDS =      -571.71267896
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.34722763 eV

  energy without entropy =      -91.36178330  energy(sigma->0) =      -91.35207952


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




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



 eigenvalue-minimisations  :   634
 total energy-change (2. order) :-0.3208339E-02  (-0.2837574E-03)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0623817 magnetization 

 Broyden mixing:
  rms(total) = 0.10520E-01    rms(broyden)= 0.10519E-01
  rms(prec ) = 0.18915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7518
  3.4863  2.5289  1.9879  0.9872  0.9872  1.1424  1.1424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3032.58176241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.75614321
  PAW double counting   =      5883.91814717    -5822.46245287
  entropy T*S    EENTRO =         0.01451349
  eigenvalues    EBANDS =      -568.83027351
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.35043597 eV

  energy without entropy =      -91.36494946  energy(sigma->0) =      -91.35527380


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




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



 eigenvalue-minimisations  :   661
 total energy-change (2. order) :-0.3464325E-02  (-0.1059196E-03)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0608008 magnetization 

 Broyden mixing:
  rms(total) = 0.46427E-02    rms(broyden)= 0.46411E-02
  rms(prec ) = 0.93056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8267
  4.1967  2.5340  2.1475  0.9401  1.3318  1.1079  1.1780  1.1780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3034.05908034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.76459704
  PAW double counting   =      5881.40651543    -5819.95005457
  entropy T*S    EENTRO =         0.01455852
  eigenvalues    EBANDS =      -567.36568533
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.35390029 eV

  energy without entropy =      -91.36845881  energy(sigma->0) =      -91.35875313


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




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



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.3337192E-02  (-0.8147786E-04)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0596633 magnetization 

 Broyden mixing:
  rms(total) = 0.38504E-02    rms(broyden)= 0.38471E-02
  rms(prec ) = 0.61452E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8722
  5.2761  2.6434  2.2788  1.3570  0.9211  1.1147  1.1147  1.0721  1.0721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3034.79964211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.77583621
  PAW double counting   =      5889.11498782    -5827.66102512
  entropy T*S    EENTRO =         0.01460562
  eigenvalues    EBANDS =      -566.63724886
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.35723748 eV

  energy without entropy =      -91.37184310  energy(sigma->0) =      -91.36210602


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




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



 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.1282552E-02  (-0.1588684E-04)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0593663 magnetization 

 Broyden mixing:
  rms(total) = 0.33931E-02    rms(broyden)= 0.33927E-02
  rms(prec ) = 0.49040E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9700
  6.2119  2.8436  2.3330  1.9003  1.1672  1.1672  0.9360  0.9360  1.1025  1.1025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3034.96788800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.77936079
  PAW double counting   =      5890.59825690    -5829.14508169
  entropy T*S    EENTRO =         0.01458258
  eigenvalues    EBANDS =      -566.47299958
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.35852003 eV

  energy without entropy =      -91.37310262  energy(sigma->0) =      -91.36338090


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




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



 eigenvalue-minimisations  :   645
 total energy-change (2. order) :-0.1480817E-02  (-0.3160805E-04)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0604321 magnetization 

 Broyden mixing:
  rms(total) = 0.16011E-02    rms(broyden)= 0.15985E-02
  rms(prec ) = 0.24115E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0240
  6.8715  3.2227  2.5783  2.0047  1.2969  1.1561  1.1561  0.9420  0.9420  1.0468
  1.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3034.85330374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.76646833
  PAW double counting   =      5885.00919005    -5823.55363596
  entropy T*S    EENTRO =         0.01456051
  eigenvalues    EBANDS =      -566.57852900
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.36000085 eV

  energy without entropy =      -91.37456137  energy(sigma->0) =      -91.36485436


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.4829719E-03  (-0.7292302E-05)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0606802 magnetization 

 Broyden mixing:
  rms(total) = 0.13582E-02    rms(broyden)= 0.13577E-02
  rms(prec ) = 0.17541E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0385
  7.0663  3.5129  2.6050  2.3670  1.6565  0.9196  1.0026  1.0026  1.1149  1.1149
  1.0499  1.0499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3034.84445156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.76511264
  PAW double counting   =      5884.83369961    -5823.37816421
  entropy T*S    EENTRO =         0.01457325
  eigenvalues    EBANDS =      -566.58650251
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.36048382 eV

  energy without entropy =      -91.37505708  energy(sigma->0) =      -91.36534157


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




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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.2506020E-03  (-0.4439800E-05)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0604173 magnetization 

 Broyden mixing:
  rms(total) = 0.82427E-03    rms(broyden)= 0.82387E-03
  rms(prec ) = 0.10137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0324
  7.2480  4.1572  2.7176  2.4206  1.7624  0.9624  0.9624  1.1532  1.1532  1.0721
  1.0721  0.9271  0.8134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3034.82434816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.76439396
  PAW double counting   =      5884.93799774    -5823.48287461
  entropy T*S    EENTRO =         0.01457745
  eigenvalues    EBANDS =      -566.60572975
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.36073443 eV

  energy without entropy =      -91.37531187  energy(sigma->0) =      -91.36559357


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




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



 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4718525E-04  (-0.5798479E-06)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0602796 magnetization 

 Broyden mixing:
  rms(total) = 0.48635E-03    rms(broyden)= 0.48622E-03
  rms(prec ) = 0.63615E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0273
  7.5909  4.3622  2.7454  2.3855  1.8859  0.9511  0.9882  0.9882  1.1150  1.1150
  1.1178  1.1178  1.0096  1.0096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3034.83469613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.76521191
  PAW double counting   =      5885.69306023    -5824.23823818
  entropy T*S    EENTRO =         0.01457723
  eigenvalues    EBANDS =      -566.59594562
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.36078161 eV

  energy without entropy =      -91.37535884  energy(sigma->0) =      -91.36564069


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




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



 eigenvalue-minimisations  :   429
 total energy-change (2. order) :-0.2775901E-04  (-0.4625117E-06)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0602392 magnetization 

 Broyden mixing:
  rms(total) = 0.16001E-03    rms(broyden)= 0.15969E-03
  rms(prec ) = 0.24225E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0492
  7.8222  4.6443  2.6789  2.6789  2.0084  1.7398  1.0103  1.0103  1.1116  1.1116
  1.0762  1.0762  0.9361  0.9361  0.8974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3034.83600006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.76559501
  PAW double counting   =      5885.86653799    -5824.41175805
  entropy T*S    EENTRO =         0.01457356
  eigenvalues    EBANDS =      -566.59500678
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.36080937 eV

  energy without entropy =      -91.37538293  energy(sigma->0) =      -91.36566723


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




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



 eigenvalue-minimisations  :   431
 total energy-change (2. order) :-0.2347166E-04  (-0.4154867E-06)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0602692 magnetization 

 Broyden mixing:
  rms(total) = 0.21686E-03    rms(broyden)= 0.21675E-03
  rms(prec ) = 0.27221E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0331
  7.9386  4.8233  2.7938  2.7938  2.1909  1.8196  1.0210  1.0210  1.1246  1.1246
  1.0144  1.0144  1.0111  1.0111  0.9138  0.9138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3034.82825752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.76518835
  PAW double counting   =      5885.76636879    -5824.31151484
  entropy T*S    EENTRO =         0.01457168
  eigenvalues    EBANDS =      -566.60243825
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.36083284 eV

  energy without entropy =      -91.37540452  energy(sigma->0) =      -91.36569007


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




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



 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.3449823E-05  (-0.7398859E-07)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0602692 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1067.20009776
  -Hartree energ DENC   =     -3034.82896586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.76522982
  PAW double counting   =      5885.82071900    -5824.36585647
  entropy T*S    EENTRO =         0.01457224
  eigenvalues    EBANDS =      -566.60178398
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.36083629 eV

  energy without entropy =      -91.37540854  energy(sigma->0) =      -91.36569371


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




 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 -79.6924       2 -79.7105       3 -79.7260       4 -79.7492       5 -93.1383
       6 -93.1349       7 -93.1756       8 -93.1551       9 -39.6784      10 -39.6495
      11 -39.6913      12 -39.6377      13 -39.7120      14 -39.7128      15 -40.3783
      16 -39.6993      17 -39.6655      18 -40.3838
 
 
 
 E-fermi :  -5.7237     XC(G=0):  -2.6013     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3149      2.00000
      2     -23.7991      2.00000
      3     -23.7838      2.00000
      4     -23.2447      2.00000
      5     -14.2903      2.00000
      6     -13.1023      2.00000
      7     -13.0074      2.00000
      8     -11.0630      2.00000
      9     -10.2824      2.00000
     10      -9.6536      2.00000
     11      -9.3924      2.00000
     12      -9.1745      2.00000
     13      -9.1256      2.00000
     14      -9.0366      2.00000
     15      -8.7947      2.00000
     16      -8.5023      2.00000
     17      -8.1232      2.00000
     18      -7.6740      2.00000
     19      -7.6405      2.00000
     20      -7.1733      2.00000
     21      -6.9660      2.00000
     22      -6.8591      2.00000
     23      -6.2199      2.00252
     24      -6.1766      2.00622
     25      -5.8861      1.98609
     26       0.1837      0.00000
     27       0.3867      0.00000
     28       0.5147      0.00000
     29       0.5724      0.00000
     30       0.7459      0.00000
     31       1.2946      0.00000
     32       1.4005      0.00000
     33       1.5019      0.00000
     34       1.5640      0.00000
     35       1.7753      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3153      2.00000
      2     -23.7996      2.00000
      3     -23.7842      2.00000
      4     -23.2453      2.00000
      5     -14.2905      2.00000
      6     -13.1028      2.00000
      7     -13.0076      2.00000
      8     -11.0636      2.00000
      9     -10.2807      2.00000
     10      -9.6558      2.00000
     11      -9.3922      2.00000
     12      -9.1757      2.00000
     13      -9.1263      2.00000
     14      -9.0370      2.00000
     15      -8.7949      2.00000
     16      -8.5028      2.00000
     17      -8.1239      2.00000
     18      -7.6746      2.00000
     19      -7.6416      2.00000
     20      -7.1745      2.00000
     21      -6.9667      2.00000
     22      -6.8602      2.00000
     23      -6.2167      2.00270
     24      -6.1768      2.00619
     25      -5.8935      2.00305
     26       0.3049      0.00000
     27       0.3364      0.00000
     28       0.5656      0.00000
     29       0.6802      0.00000
     30       0.7280      0.00000
     31       0.9606      0.00000
     32       1.4050      0.00000
     33       1.5240      0.00000
     34       1.6760      0.00000
     35       1.6960      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3153      2.00000
      2     -23.7995      2.00000
      3     -23.7843      2.00000
      4     -23.2452      2.00000
      5     -14.2900      2.00000
      6     -13.1040      2.00000
      7     -13.0080      2.00000
      8     -11.0625      2.00000
      9     -10.2579      2.00000
     10      -9.6313      2.00000
     11      -9.4584      2.00000
     12      -9.2885      2.00000
     13      -9.1523      2.00000
     14      -8.9119      2.00000
     15      -8.7251      2.00000
     16      -8.5031      2.00000
     17      -8.1563      2.00000
     18      -7.6729      2.00000
     19      -7.6408      2.00000
     20      -7.1752      2.00000
     21      -6.9649      2.00000
     22      -6.8716      2.00000
     23      -6.2201      2.00251
     24      -6.1800      2.00581
     25      -5.8827      1.97747
     26       0.2696      0.00000
     27       0.4425      0.00000
     28       0.4994      0.00000
     29       0.6394      0.00000
     30       0.9332      0.00000
     31       1.0681      0.00000
     32       1.2819      0.00000
     33       1.4816      0.00000
     34       1.5955      0.00000
     35       1.7105      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3153      2.00000
      2     -23.7996      2.00000
      3     -23.7842      2.00000
      4     -23.2453      2.00000
      5     -14.2905      2.00000
      6     -13.1026      2.00000
      7     -13.0077      2.00000
      8     -11.0635      2.00000
      9     -10.2824      2.00000
     10      -9.6540      2.00000
     11      -9.3928      2.00000
     12      -9.1752      2.00000
     13      -9.1262      2.00000
     14      -9.0374      2.00000
     15      -8.7951      2.00000
     16      -8.5019      2.00000
     17      -8.1242      2.00000
     18      -7.6747      2.00000
     19      -7.6415      2.00000
     20      -7.1747      2.00000
     21      -6.9654      2.00000
     22      -6.8599      2.00000
     23      -6.2204      2.00249
     24      -6.1784      2.00600
     25      -5.8880      1.99051
     26       0.2763      0.00000
     27       0.4274      0.00000
     28       0.5048      0.00000
     29       0.6656      0.00000
     30       0.7426      0.00000
     31       0.8657      0.00000
     32       1.3050      0.00000
     33       1.5617      0.00000
     34       1.6694      0.00000
     35       1.7578      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3154      2.00000
      2     -23.7994      2.00000
      3     -23.7842      2.00000
      4     -23.2453      2.00000
      5     -14.2899      2.00000
      6     -13.1043      2.00000
      7     -13.0080      2.00000
      8     -11.0624      2.00000
      9     -10.2559      2.00000
     10      -9.6332      2.00000
     11      -9.4579      2.00000
     12      -9.2884      2.00000
     13      -9.1530      2.00000
     14      -8.9119      2.00000
     15      -8.7248      2.00000
     16      -8.5029      2.00000
     17      -8.1564      2.00000
     18      -7.6728      2.00000
     19      -7.6409      2.00000
     20      -7.1755      2.00000
     21      -6.9650      2.00000
     22      -6.8713      2.00000
     23      -6.2168      2.00270
     24      -6.1791      2.00592
     25      -5.8894      1.99392
     26       0.3270      0.00000
     27       0.5240      0.00000
     28       0.5435      0.00000
     29       0.6520      0.00000
     30       0.9146      0.00000
     31       1.0777      0.00000
     32       1.2396      0.00000
     33       1.4487      0.00000
     34       1.5109      0.00000
     35       1.5655      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.3153      2.00000
      2     -23.7995      2.00000
      3     -23.7843      2.00000
      4     -23.2452      2.00000
      5     -14.2899      2.00000
      6     -13.1041      2.00000
      7     -13.0079      2.00000
      8     -11.0626      2.00000
      9     -10.2576      2.00000
     10      -9.6313      2.00000
     11      -9.4583      2.00000
     12      -9.2884      2.00000
     13      -9.1530      2.00000
     14      -8.9121      2.00000
     15      -8.7250      2.00000
     16      -8.5022      2.00000
     17      -8.1568      2.00000
     18      -7.6729      2.00000
     19      -7.6409      2.00000
     20      -7.1754      2.00000
     21      -6.9637      2.00000
     22      -6.8712      2.00000
     23      -6.2199      2.00252
     24      -6.1810      2.00570
     25      -5.8838      1.98017
     26       0.3591      0.00000
     27       0.3910      0.00000
     28       0.5647      0.00000
     29       0.6965      0.00000
     30       0.9194      0.00000
     31       1.0287      0.00000
     32       1.2472      0.00000
     33       1.3766      0.00000
     34       1.5339      0.00000
     35       1.7501      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3153      2.00000
      2     -23.7996      2.00000
      3     -23.7841      2.00000
      4     -23.2453      2.00000
      5     -14.2906      2.00000
      6     -13.1028      2.00000
      7     -13.0076      2.00000
      8     -11.0636      2.00000
      9     -10.2804      2.00000
     10      -9.6557      2.00000
     11      -9.3922      2.00000
     12      -9.1759      2.00000
     13      -9.1263      2.00000
     14      -9.0375      2.00000
     15      -8.7948      2.00000
     16      -8.5017      2.00000
     17      -8.1244      2.00000
     18      -7.6745      2.00000
     19      -7.6417      2.00000
     20      -7.1750      2.00000
     21      -6.9657      2.00000
     22      -6.8598      2.00000
     23      -6.2165      2.00272
     24      -6.1778      2.00607
     25      -5.8946      2.00542
     26       0.2883      0.00000
     27       0.3956      0.00000
     28       0.5279      0.00000
     29       0.7233      0.00000
     30       0.8641      0.00000
     31       1.0696      0.00000
     32       1.1943      0.00000
     33       1.3994      0.00000
     34       1.5983      0.00000
     35       1.7564      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.3149      2.00000
      2     -23.7992      2.00000
      3     -23.7838      2.00000
      4     -23.2449      2.00000
      5     -14.2898      2.00000
      6     -13.1041      2.00000
      7     -13.0077      2.00000
      8     -11.0620      2.00000
      9     -10.2555      2.00000
     10      -9.6328      2.00000
     11      -9.4574      2.00000
     12      -9.2880      2.00000
     13      -9.1533      2.00000
     14      -8.9116      2.00000
     15      -8.7245      2.00000
     16      -8.5016      2.00000
     17      -8.1566      2.00000
     18      -7.6722      2.00000
     19      -7.6403      2.00000
     20      -7.1751      2.00000
     21      -6.9636      2.00000
     22      -6.8704      2.00000
     23      -6.2160      2.00275
     24      -6.1798      2.00583
     25      -5.8897      1.99470
     26       0.3497      0.00000
     27       0.4771      0.00000
     28       0.5569      0.00000
     29       0.6772      0.00000
     30       1.0203      0.00000
     31       1.2059      0.00000
     32       1.2413      0.00000
     33       1.4213      0.00000
     34       1.5393      0.00000
     35       1.6357      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
 13.681 -16.764  -0.039  -0.019   0.002   0.049   0.024  -0.002
-16.764  20.570   0.049   0.024  -0.002  -0.062  -0.030   0.003
 -0.039   0.049 -10.247   0.013  -0.038  12.657  -0.018   0.050
 -0.019   0.024   0.013 -10.253   0.065  -0.018  12.666  -0.087
  0.002  -0.002  -0.038   0.065 -10.347   0.050  -0.087  12.791
  0.049  -0.062  12.657  -0.018   0.050 -15.554   0.024  -0.067
  0.024  -0.030  -0.018  12.666  -0.087   0.024 -15.565   0.116
 -0.002   0.003   0.050  -0.087  12.791  -0.067   0.116 -15.733
 total augmentation occupancy for first ion, spin component:           1
  3.015   0.576   0.135   0.064  -0.006   0.055   0.026  -0.002
  0.576   0.140   0.125   0.061  -0.006   0.025   0.012  -0.001
  0.135   0.125   2.261  -0.030   0.075   0.276  -0.019   0.051
  0.064   0.061  -0.030   2.297  -0.125  -0.019   0.290  -0.088
 -0.006  -0.006   0.075  -0.125   2.467   0.051  -0.088   0.414
  0.055   0.025   0.276  -0.019   0.051   0.038  -0.006   0.015
  0.026   0.012  -0.019   0.290  -0.088  -0.006   0.043  -0.025
 -0.002  -0.001   0.051  -0.088   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     107.60474  1218.96263  -259.36938   -42.52804   -47.23964  -737.76370
  Hartree   810.36891  1672.06547   552.39681   -36.18112   -29.71386  -476.43882
  E(xc)    -204.53453  -203.96688  -204.71380     0.03260    -0.11433    -0.67921
  Local   -1497.54471 -3449.98968  -880.40978    80.24527    72.84702  1188.29374
  n-local    14.96801    14.40557    15.14027    -0.37394     0.37035     1.05584
  augment     7.63249     6.96829     7.90666     0.01533     0.06390     0.79597
  Kinetic   750.75441   731.21593   758.29631    -1.30207     4.01858    24.81555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.2176380     -2.8056220     -3.2198406     -0.0919577      0.2320227      0.0793631
  in kB       -5.1552267     -4.4951040     -5.1587557     -0.1473325      0.3717415      0.1271538
  external PRESSURE =      -4.9363621 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
 -----------------------------------------------------------------------------------------------
   -.345E+02 0.183E+03 0.577E+02   0.352E+02 -.199E+03 -.654E+02   -.779E+00 0.158E+02 0.774E+01   0.105E-03 0.206E-03 0.290E-03
   -.125E+03 -.441E+02 0.166E+03   0.128E+03 0.456E+02 -.185E+03   -.375E+01 -.150E+01 0.189E+02   0.137E-03 0.268E-03 -.268E-03
   0.800E+02 0.579E+02 -.191E+03   -.773E+02 -.635E+02 0.211E+03   -.273E+01 0.573E+01 -.198E+02   -.976E-04 0.182E-04 0.508E-03
   0.885E+02 -.156E+03 0.156E+02   -.100E+03 0.165E+03 -.237E+02   0.119E+02 -.930E+01 0.806E+01   -.437E-04 0.283E-03 0.847E-04
   0.113E+03 0.140E+03 -.175E+02   -.115E+03 -.142E+03 0.175E+02   0.270E+01 0.223E+01 -.323E-01   -.837E-03 0.258E-03 0.834E-03
   -.167E+03 0.794E+02 0.400E+02   0.170E+03 -.806E+02 -.399E+02   -.324E+01 0.130E+01 -.108E+00   0.739E-03 0.647E-03 -.329E-03
   0.107E+03 -.912E+02 -.130E+03   -.109E+03 0.929E+02 0.132E+03   0.181E+01 -.174E+01 -.231E+01   0.162E-03 -.200E-03 -.367E-04
   -.751E+02 -.155E+03 0.577E+02   0.770E+02 0.158E+03 -.584E+02   -.191E+01 -.305E+01 0.785E+00   -.149E-03 -.836E-04 0.571E-04
   0.883E+01 0.412E+02 -.306E+02   -.878E+01 -.437E+02 0.326E+02   -.504E-01 0.258E+01 -.193E+01   -.601E-04 -.374E-04 0.606E-04
   0.454E+02 0.155E+02 0.267E+02   -.478E+02 -.155E+02 -.286E+02   0.244E+01 0.665E-01 0.200E+01   -.673E-04 -.106E-05 0.409E-04
   -.294E+02 0.261E+02 0.394E+02   0.306E+02 -.276E+02 -.420E+02   -.117E+01 0.151E+01 0.261E+01   0.607E-04 -.118E-05 -.634E-04
   -.454E+02 0.824E+01 -.283E+02   0.475E+02 -.816E+01 0.306E+02   -.208E+01 -.709E-01 -.234E+01   0.628E-04 0.338E-04 0.271E-04
   0.508E+02 -.163E+02 -.860E+01   -.540E+02 0.169E+02 0.830E+01   0.312E+01 -.612E+00 0.305E+00   0.119E-04 -.101E-04 0.436E-04
   -.592E+01 -.240E+02 -.486E+02   0.713E+01 0.252E+02 0.513E+02   -.121E+01 -.120E+01 -.270E+01   0.111E-05 0.704E-05 0.168E-04
   0.133E+01 -.130E+02 0.228E+02   0.568E+00 0.160E+02 -.260E+02   -.199E+01 -.313E+01 0.328E+01   0.915E-05 -.469E-04 0.477E-04
   0.282E+01 -.325E+02 0.423E+02   -.362E+01 0.342E+02 -.450E+02   0.797E+00 -.173E+01 0.262E+01   0.150E-04 0.217E-04 -.766E-05
   -.392E+02 -.327E+02 -.186E+02   0.415E+02 0.341E+02 0.203E+02   -.221E+01 -.144E+01 -.173E+01   -.401E-04 0.358E-05 -.521E-05
   0.203E+02 0.438E+01 -.714E+01   -.222E+02 -.740E+01 0.103E+02   0.200E+01 0.317E+01 -.326E+01   0.536E-04 0.179E-04 0.236E-05
 -----------------------------------------------------------------------------------------------
   -.372E+01 -.861E+01 -.121E+02   -.639E-13 -.622E-14 0.302E-13   0.370E+01 0.860E+01 0.121E+02   0.631E-04 0.138E-02 0.130E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72161      2.16796      4.93915        -0.096507     -0.028107      0.057052
      5.67712      4.52458      4.00691         0.006212     -0.048984      0.009961
      3.23227      3.49148      6.78204         0.001283      0.123080      0.004532
      3.74235      5.78442      5.42740         0.061316      0.006855     -0.037401
      3.33635      2.15666      5.82652         0.054821     -0.063099     -0.069399
      6.05570      2.98435      4.44533         0.015466      0.018559     -0.004346
      2.99066      5.12104      6.72977         0.029303     -0.048870     -0.019963
      5.10296      5.97658      4.51746        -0.059884     -0.004770      0.085508
      3.35814      0.96952      6.71664         0.002373      0.003615      0.008746
      2.18309      2.12921      4.88292         0.008044     -0.012720      0.005125
      6.59473      2.29200      3.25001         0.006040     -0.001385     -0.018206
      7.04493      3.02237      5.56164        -0.008745      0.007005     -0.014233
      1.53888      5.40581      6.58960        -0.015657      0.006323     -0.001999
      3.55295      5.68343      7.98536         0.008153      0.014213      0.006059
      3.19322      9.03829      4.24764        -0.092048     -0.118730      0.134077
      4.74060      6.76793      3.31831        -0.006601     -0.007307     -0.023094
      6.14683      6.65288      5.33706         0.006935      0.006790      0.020695
      2.88848      8.55668      4.74682         0.079495      0.147533     -0.143113
 -----------------------------------------------------------------------------------
    total drift:                               -0.013152     -0.009634      0.014714


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -91.3608362920 eV

  energy  without entropy=      -91.3754085355  energy(sigma->0) =      -91.36569371
 


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




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



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   2.977   0.005   4.216
    2        1.236   2.973   0.005   4.214
    3        1.238   2.969   0.005   4.212
    4        1.235   2.974   0.005   4.214
    5        0.673   0.955   0.305   1.932
    6        0.671   0.956   0.307   1.935
    7        0.673   0.955   0.304   1.932
    8        0.672   0.955   0.305   1.932
    9        0.152   0.001   0.000   0.153
   10        0.152   0.001   0.000   0.153
   11        0.153   0.001   0.000   0.153
   12        0.152   0.001   0.000   0.153
   13        0.152   0.001   0.000   0.153
   14        0.152   0.001   0.000   0.153
   15        0.156   0.001   0.000   0.157
   16        0.153   0.001   0.000   0.153
   17        0.152   0.001   0.000   0.153
   18        0.155   0.001   0.000   0.157
--------------------------------------------------
tot           9.16   15.72    1.24   26.12
 

 total amount of memory used by VASP MPI-rank0   218262. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1512. 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):      159.778
                            User time (sec):      158.906
                          System time (sec):        0.872
                         Elapsed time (sec):      160.332
  
                   Maximum memory used (kb):      889060.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       154113
                          Major page faults:            0
                 Voluntary context switches:         4584