iterations/neb0_image05_iter67_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  23:36:15
 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  0.468  0.222  0.484-   5 1.64   6 1.66
   2  0.526  0.476  0.415-   6 1.64   8 1.68
   3  0.330  0.361  0.673-   7 1.63   5 1.66
   4  0.346  0.599  0.553-  18 1.03   7 1.67   8 2.03
   5  0.331  0.228  0.574-   9 1.48  10 1.49   1 1.64   3 1.66
   6  0.589  0.328  0.443-  11 1.50  12 1.50   2 1.64   1 1.66
   7  0.288  0.517  0.686-  13 1.47  14 1.47   3 1.63   4 1.67
   8  0.503  0.642  0.431-  16 1.49  17 1.51  15 1.65   2 1.68   4 2.03
   9  0.329  0.111  0.664-   5 1.48
  10  0.214  0.233  0.482-   5 1.49
  11  0.654  0.274  0.319-   6 1.50
  12  0.688  0.340  0.556-   6 1.50
  13  0.143  0.538  0.681-   7 1.47
  14  0.347  0.571  0.810-   7 1.47
  15  0.393  0.764  0.427-   8 1.65
  16  0.532  0.679  0.289-   8 1.49
  17  0.600  0.696  0.533-   8 1.51
  18  0.326  0.693  0.514-   4 1.03
 
  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)
     0.468412570  0.222311930  0.483720990
     0.526392210  0.476065060  0.414915260
     0.329707370  0.360509750  0.672682660
     0.346431610  0.599198710  0.552575970
     0.331106470  0.227728270  0.573646030
     0.589386230  0.327728080  0.443006660
     0.288379990  0.517230100  0.686196110
     0.503446240  0.642192710  0.430769500
     0.328763730  0.110507920  0.663666150
     0.214463120  0.232820720  0.481672600
     0.653840800  0.274281470  0.318968240
     0.688128450  0.340354390  0.555759270
     0.143123080  0.538496020  0.681271150
     0.347478090  0.570580610  0.809946880
     0.393225230  0.764303620  0.426686330
     0.532282550  0.679169270  0.288877450
     0.599590490  0.696498170  0.533146130
     0.325927870  0.692541150  0.513550600

  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) 
   0.46841257  0.22231193  0.48372099
   0.52639221  0.47606506  0.41491526
   0.32970737  0.36050975  0.67268266
   0.34643161  0.59919871  0.55257597
   0.33110647  0.22772827  0.57364603
   0.58938623  0.32772808  0.44300666
   0.28837999  0.51723010  0.68619611
   0.50344624  0.64219271  0.43076950
   0.32876373  0.11050792  0.66366615
   0.21446312  0.23282072  0.48167260
   0.65384080  0.27428147  0.31896824
   0.68812845  0.34035439  0.55575927
   0.14312308  0.53849602  0.68127115
   0.34747809  0.57058061  0.80994688
   0.39322523  0.76430362  0.42668633
   0.53228255  0.67916927  0.28887745
   0.59959049  0.69649817  0.53314613
   0.32592787  0.69254115  0.51355060
 
 position of ions in cartesian coordinates  (Angst):
   4.68412570  2.22311930  4.83720990
   5.26392210  4.76065060  4.14915260
   3.29707370  3.60509750  6.72682660
   3.46431610  5.99198710  5.52575970
   3.31106470  2.27728270  5.73646030
   5.89386230  3.27728080  4.43006660
   2.88379990  5.17230100  6.86196110
   5.03446240  6.42192710  4.30769500
   3.28763730  1.10507920  6.63666150
   2.14463120  2.32820720  4.81672600
   6.53840800  2.74281470  3.18968240
   6.88128450  3.40354390  5.55759270
   1.43123080  5.38496020  6.81271150
   3.47478090  5.70580610  8.09946880
   3.93225230  7.64303620  4.26686330
   5.32282550  6.79169270  2.88877450
   5.99590490  6.96498170  5.33146130
   3.25927870  6.92541150  5.13550600
 


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


 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   218264. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1514. 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         1338
 Maximum index for augmentation-charges         4062 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) : 0.3732380E+03  (-0.1430902E+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  =      1137.94337701
  -Hartree energ DENC   =     -2930.46799190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.67102512
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01117905
  eigenvalues    EBANDS =      -267.64444370
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       373.23796356 eV

  energy without entropy =      373.22678452  energy(sigma->0) =      373.23423721


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




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



 eigenvalue-minimisations  :   877
 total energy-change (2. order) :-0.3692368E+03  (-0.3572575E+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  =      1137.94337701
  -Hartree energ DENC   =     -2930.46799190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.67102512
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00333728
  eigenvalues    EBANDS =      -636.87336606
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.00119943 eV

  energy without entropy =        3.99786216  energy(sigma->0) =        4.00008701


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




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



 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.9783116E+02  (-0.9747642E+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  =      1137.94337701
  -Hartree energ DENC   =     -2930.46799190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.67102512
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01178627
  eigenvalues    EBANDS =      -734.71297068
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -93.82995620 eV

  energy without entropy =      -93.84174247  energy(sigma->0) =      -93.83388495


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.4698274E+01  (-0.4685628E+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  =      1137.94337701
  -Hartree energ DENC   =     -2930.46799190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.67102512
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01159824
  eigenvalues    EBANDS =      -739.41105668
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.52823022 eV

  energy without entropy =      -98.53982846  energy(sigma->0) =      -98.53209630


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.1018949E+00  (-0.1018531E+00)
 number of electron      50.0000005 magnetization 
 augmentation part        2.6621301 magnetization 

 Broyden mixing:
  rms(total) = 0.21834E+01    rms(broyden)= 0.21825E+01
  rms(prec ) = 0.26811E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -2930.46799190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.67102512
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01159800
  eigenvalues    EBANDS =      -739.51295131
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.63012510 eV

  energy without entropy =      -98.64172309  energy(sigma->0) =      -98.63399110


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.8229759E+01  (-0.2872199E+01)
 number of electron      50.0000004 magnetization 
 augmentation part        2.1121832 magnetization 

 Broyden mixing:
  rms(total) = 0.11200E+01    rms(broyden)= 0.11197E+01
  rms(prec ) = 0.12569E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1906
  1.1906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3029.25522135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.15311497
  PAW double counting   =      3066.16237029    -3004.49132231
  entropy T*S    EENTRO =         0.01173872
  eigenvalues    EBANDS =      -637.55957428
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40036575 eV

  energy without entropy =      -90.41210448  energy(sigma->0) =      -90.40427866


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.8409595E+00  (-0.1764662E+00)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0268800 magnetization 

 Broyden mixing:
  rms(total) = 0.46681E+00    rms(broyden)= 0.46675E+00
  rms(prec ) = 0.57357E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2803
  1.1308  1.4297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3054.96377602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.20861975
  PAW double counting   =      4617.01945309    -4555.45424511
  entropy T*S    EENTRO =         0.01163397
  eigenvalues    EBANDS =      -612.95962017
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.55940628 eV

  energy without entropy =      -89.57104025  energy(sigma->0) =      -89.56328427


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.3788349E+00  (-0.5977695E-01)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0482658 magnetization 

 Broyden mixing:
  rms(total) = 0.15397E+00    rms(broyden)= 0.15396E+00
  rms(prec ) = 0.21700E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4545
  2.1626  1.1005  1.1005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3069.96044371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.42968307
  PAW double counting   =      5308.12766201    -5246.56008480
  entropy T*S    EENTRO =         0.01161349
  eigenvalues    EBANDS =      -598.80752961
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.18057134 eV

  energy without entropy =      -89.19218483  energy(sigma->0) =      -89.18444251


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.8288065E-01  (-0.1224848E-01)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0512386 magnetization 

 Broyden mixing:
  rms(total) = 0.42930E-01    rms(broyden)= 0.42909E-01
  rms(prec ) = 0.89998E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4949
  2.3713  1.1188  1.1188  1.3708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3085.27624599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.37076616
  PAW double counting   =      5577.00892554    -5515.48902462
  entropy T*S    EENTRO =         0.01161462
  eigenvalues    EBANDS =      -584.30225460
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.09769069 eV

  energy without entropy =      -89.10930531  energy(sigma->0) =      -89.10156223


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




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



 eigenvalue-minimisations  :   725
 total energy-change (2. order) : 0.1081129E-01  (-0.4814397E-02)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0394802 magnetization 

 Broyden mixing:
  rms(total) = 0.33023E-01    rms(broyden)= 0.33009E-01
  rms(prec ) = 0.58890E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5798
  2.3627  2.3627  0.9162  1.1288  1.1288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3094.46511757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.74984814
  PAW double counting   =      5621.50296435    -5559.99992639
  entropy T*S    EENTRO =         0.01161664
  eigenvalues    EBANDS =      -575.46479279
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.08687940 eV

  energy without entropy =      -89.09849605  energy(sigma->0) =      -89.09075162


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




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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.2436037E-02  (-0.1043715E-02)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0449131 magnetization 

 Broyden mixing:
  rms(total) = 0.11761E-01    rms(broyden)= 0.11755E-01
  rms(prec ) = 0.31980E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5604
  2.7280  2.2195  0.9655  1.1490  1.1503  1.1503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3096.18502987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.69629786
  PAW double counting   =      5553.54985268    -5492.00567445
  entropy T*S    EENTRO =         0.01161643
  eigenvalues    EBANDS =      -573.73490629
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.08931544 eV

  energy without entropy =      -89.10093187  energy(sigma->0) =      -89.09318758


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




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



 eigenvalue-minimisations  :   647
 total energy-change (2. order) :-0.2263022E-02  (-0.2994069E-03)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0456735 magnetization 

 Broyden mixing:
  rms(total) = 0.11389E-01    rms(broyden)= 0.11388E-01
  rms(prec ) = 0.22827E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6299
  2.7929  2.7929  1.4322  0.9460  1.1950  1.1253  1.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3098.80232188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.77598097
  PAW double counting   =      5557.63661610    -5496.08607170
  entropy T*S    EENTRO =         0.01161630
  eigenvalues    EBANDS =      -571.20592646
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.09157846 eV

  energy without entropy =      -89.10319476  energy(sigma->0) =      -89.09545056


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




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



 eigenvalue-minimisations  :   801
 total energy-change (2. order) :-0.5417571E-02  (-0.1920491E-03)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0446339 magnetization 

 Broyden mixing:
  rms(total) = 0.64027E-02    rms(broyden)= 0.64007E-02
  rms(prec ) = 0.11922E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7271
  3.8966  2.3603  2.3603  0.9328  1.1022  1.1022  1.0311  1.0311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3100.50064833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.78176843
  PAW double counting   =      5548.86327668    -5487.30621568
  entropy T*S    EENTRO =         0.01161620
  eigenvalues    EBANDS =      -569.52532154
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.09699603 eV

  energy without entropy =      -89.10861224  energy(sigma->0) =      -89.10086810


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.2350336E-02  (-0.6340576E-04)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0437674 magnetization 

 Broyden mixing:
  rms(total) = 0.43186E-02    rms(broyden)= 0.43177E-02
  rms(prec ) = 0.77259E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8006
  4.6954  2.6130  2.2796  0.9138  1.1158  1.1981  1.1981  1.0956  1.0956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3101.53022893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.81464421
  PAW double counting   =      5559.68159040    -5498.12637310
  entropy T*S    EENTRO =         0.01161637
  eigenvalues    EBANDS =      -568.52912353
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.09934637 eV

  energy without entropy =      -89.11096274  energy(sigma->0) =      -89.10321850


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




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



 eigenvalue-minimisations  :   650
 total energy-change (2. order) :-0.3173967E-02  (-0.8122065E-04)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0439862 magnetization 

 Broyden mixing:
  rms(total) = 0.34503E-02    rms(broyden)= 0.34479E-02
  rms(prec ) = 0.51473E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8469
  5.6962  2.7325  2.0192  1.7858  1.0676  1.0676  1.1409  1.1409  0.9015  0.9172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3101.72158037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.80334011
  PAW double counting   =      5554.02361096    -5492.46942686
  entropy T*S    EENTRO =         0.01161659
  eigenvalues    EBANDS =      -568.32860898
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.10252034 eV

  energy without entropy =      -89.11413693  energy(sigma->0) =      -89.10639254


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




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



 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.7485292E-03  (-0.9636200E-05)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0441236 magnetization 

 Broyden mixing:
  rms(total) = 0.18984E-02    rms(broyden)= 0.18982E-02
  rms(prec ) = 0.31451E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9261
  6.3079  2.9380  2.3009  2.0280  1.1249  1.1249  1.1655  1.1655  0.9278  1.0518
  1.0518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3101.69469752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.79832554
  PAW double counting   =      5554.69396892    -5493.13913109
  entropy T*S    EENTRO =         0.01161651
  eigenvalues    EBANDS =      -568.35187944
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.10326887 eV

  energy without entropy =      -89.11488538  energy(sigma->0) =      -89.10714104


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




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



 eigenvalue-minimisations  :   671
 total energy-change (2. order) :-0.1041852E-02  (-0.2203103E-04)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0442254 magnetization 

 Broyden mixing:
  rms(total) = 0.14692E-02    rms(broyden)= 0.14674E-02
  rms(prec ) = 0.21107E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9353
  6.7578  3.2241  2.5407  2.0501  1.0770  1.0770  1.3861  1.1477  1.1477  0.9580
  0.9580  0.8992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3101.72937861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.79683195
  PAW double counting   =      5556.63655828    -5495.08167288
  entropy T*S    EENTRO =         0.01161643
  eigenvalues    EBANDS =      -568.31679409
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.10431072 eV

  energy without entropy =      -89.11592715  energy(sigma->0) =      -89.10818286


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




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



 eigenvalue-minimisations  :   637
 total energy-change (2. order) :-0.2952421E-03  (-0.3391485E-05)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0442501 magnetization 

 Broyden mixing:
  rms(total) = 0.77829E-03    rms(broyden)= 0.77803E-03
  rms(prec ) = 0.11008E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9742
  7.1648  3.7060  2.6190  2.1521  1.5159  1.0866  1.0866  1.1193  1.1193  1.1230
  1.1230  0.9242  0.9242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3101.71494972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.79608269
  PAW double counting   =      5556.33189916    -5494.77717764
  entropy T*S    EENTRO =         0.01161645
  eigenvalues    EBANDS =      -568.33060511
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.10460596 eV

  energy without entropy =      -89.11622241  energy(sigma->0) =      -89.10847811


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




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



 eigenvalue-minimisations  :   538
 total energy-change (2. order) :-0.1604721E-03  (-0.2382666E-05)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0442646 magnetization 

 Broyden mixing:
  rms(total) = 0.37998E-03    rms(broyden)= 0.37949E-03
  rms(prec ) = 0.54688E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0198
  7.4390  4.2491  2.5466  2.4275  1.8250  1.0914  1.0914  1.1468  1.1468  1.2951
  1.0846  1.0846  0.9232  0.9258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3101.69703344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.79509799
  PAW double counting   =      5556.44425944    -5494.88939553
  entropy T*S    EENTRO =         0.01161645
  eigenvalues    EBANDS =      -568.34783955
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.10476643 eV

  energy without entropy =      -89.11638289  energy(sigma->0) =      -89.10863858


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




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



 eigenvalue-minimisations  :   447
 total energy-change (2. order) :-0.8291274E-04  (-0.1169318E-05)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0441558 magnetization 

 Broyden mixing:
  rms(total) = 0.35529E-03    rms(broyden)= 0.35509E-03
  rms(prec ) = 0.46739E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9977
  7.5622  4.4558  2.7741  2.6233  1.9564  1.0619  1.0619  1.3052  1.0679  1.0679
  1.1358  1.1358  0.9276  0.9276  0.9013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3101.69649644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.79549138
  PAW double counting   =      5556.49388383    -5494.93928695
  entropy T*S    EENTRO =         0.01161647
  eigenvalues    EBANDS =      -568.34858585
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.10484935 eV

  energy without entropy =      -89.11646581  energy(sigma->0) =      -89.10872150


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




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



 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1733982E-04  (-0.2606900E-06)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0441352 magnetization 

 Broyden mixing:
  rms(total) = 0.32128E-03    rms(broyden)= 0.32125E-03
  rms(prec ) = 0.41028E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0192
  7.7381  4.7776  2.8594  2.5941  2.0076  1.1233  1.1233  1.3599  1.3599  1.3416
  1.1661  1.1661  0.9492  0.9492  0.8960  0.8960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3101.69526002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.79547108
  PAW double counting   =      5556.35111117    -5494.79650260
  entropy T*S    EENTRO =         0.01161646
  eigenvalues    EBANDS =      -568.34983098
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.10486669 eV

  energy without entropy =      -89.11648315  energy(sigma->0) =      -89.10873884


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




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



 eigenvalue-minimisations  :   411
 total energy-change (2. order) :-0.9357072E-05  (-0.3611455E-06)
 number of electron      50.0000004 magnetization 
 augmentation part        2.0441352 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1137.94337701
  -Hartree energ DENC   =     -3101.69364075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.79529376
  PAW double counting   =      5556.13493379    -5494.58025111
  entropy T*S    EENTRO =         0.01161645
  eigenvalues    EBANDS =      -568.35135638
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.10487604 eV

  energy without entropy =      -89.11649249  energy(sigma->0) =      -89.10874819


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




 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 -79.5909       2 -79.1707       3 -80.0110       4 -80.6384       5 -93.2205
       6 -92.9404       7 -93.5146       8 -92.9955       9 -39.7800      10 -39.7843
      11 -39.4600      12 -39.4017      13 -40.0954      14 -40.1026      15 -38.9649
      16 -38.8950      17 -39.4452      18 -43.6818
 
 
 
 E-fermi :  -5.0785     XC(G=0):  -2.5892     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0100      2.00000
      2     -24.1701      2.00000
      3     -23.6669      2.00000
      4     -23.0179      2.00000
      5     -14.7437      2.00000
      6     -13.4562      2.00000
      7     -13.1337      2.00000
      8     -11.6804      2.00000
      9     -10.6086      2.00000
     10     -10.2575      2.00000
     11      -9.6442      2.00000
     12      -9.3031      2.00000
     13      -9.2281      2.00000
     14      -8.8902      2.00000
     15      -8.3972      2.00000
     16      -8.3460      2.00000
     17      -8.1972      2.00000
     18      -7.5502      2.00000
     19      -7.3549      2.00000
     20      -7.0143      2.00000
     21      -6.7806      2.00000
     22      -6.4391      2.00000
     23      -6.2466      2.00000
     24      -5.7832      2.00001
     25      -5.2425      1.99008
     26      -0.0671     -0.00000
     27       0.1191     -0.00000
     28       0.2304     -0.00000
     29       0.6456      0.00000
     30       0.8889      0.00000
     31       1.0892      0.00000
     32       1.3279      0.00000
     33       1.5339      0.00000
     34       1.6072      0.00000
     35       1.6174      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0106      2.00000
      2     -24.1705      2.00000
      3     -23.6675      2.00000
      4     -23.0183      2.00000
      5     -14.7440      2.00000
      6     -13.4567      2.00000
      7     -13.1339      2.00000
      8     -11.6810      2.00000
      9     -10.6079      2.00000
     10     -10.2581      2.00000
     11      -9.6450      2.00000
     12      -9.3034      2.00000
     13      -9.2296      2.00000
     14      -8.8895      2.00000
     15      -8.3979      2.00000
     16      -8.3463      2.00000
     17      -8.1981      2.00000
     18      -7.5508      2.00000
     19      -7.3559      2.00000
     20      -7.0157      2.00000
     21      -6.7817      2.00000
     22      -6.4404      2.00000
     23      -6.2470      2.00000
     24      -5.7848      2.00001
     25      -5.2436      1.99257
     26       0.0503     -0.00000
     27       0.1921     -0.00000
     28       0.2485      0.00000
     29       0.6233      0.00000
     30       0.7000      0.00000
     31       1.0333      0.00000
     32       1.1582      0.00000
     33       1.4734      0.00000
     34       1.5324      0.00000
     35       1.7166      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.0105      2.00000
      2     -24.1706      2.00000
      3     -23.6674      2.00000
      4     -23.0184      2.00000
      5     -14.7432      2.00000
      6     -13.4584      2.00000
      7     -13.1341      2.00000
      8     -11.6795      2.00000
      9     -10.6051      2.00000
     10     -10.2566      2.00000
     11      -9.6457      2.00000
     12      -9.3183      2.00000
     13      -9.2272      2.00000
     14      -8.8887      2.00000
     15      -8.3975      2.00000
     16      -8.3464      2.00000
     17      -8.1948      2.00000
     18      -7.5482      2.00000
     19      -7.3530      2.00000
     20      -7.0135      2.00000
     21      -6.7742      2.00000
     22      -6.4387      2.00000
     23      -6.2462      2.00000
     24      -5.7921      2.00001
     25      -5.2511      2.00896
     26      -0.0609     -0.00000
     27       0.1755     -0.00000
     28       0.2900      0.00000
     29       0.6496      0.00000
     30       0.8781      0.00000
     31       1.1043      0.00000
     32       1.2396      0.00000
     33       1.4228      0.00000
     34       1.5452      0.00000
     35       1.6534      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.0105      2.00000
      2     -24.1707      2.00000
      3     -23.6674      2.00000
      4     -23.0183      2.00000
      5     -14.7441      2.00000
      6     -13.4566      2.00000
      7     -13.1339      2.00000
      8     -11.6809      2.00000
      9     -10.6084      2.00000
     10     -10.2580      2.00000
     11      -9.6447      2.00000
     12      -9.3037      2.00000
     13      -9.2293      2.00000
     14      -8.8907      2.00000
     15      -8.3980      2.00000
     16      -8.3453      2.00000
     17      -8.1980      2.00000
     18      -7.5510      2.00000
     19      -7.3562      2.00000
     20      -7.0132      2.00000
     21      -6.7817      2.00000
     22      -6.4414      2.00000
     23      -6.2473      2.00000
     24      -5.7840      2.00001
     25      -5.2429      1.99093
     26       0.0333     -0.00000
     27       0.1210     -0.00000
     28       0.2463      0.00000
     29       0.5884      0.00000
     30       0.7904      0.00000
     31       1.1044      0.00000
     32       1.2816      0.00000
     33       1.4144      0.00000
     34       1.5691      0.00000
     35       1.6636      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.0104      2.00000
      2     -24.1707      2.00000
      3     -23.6673      2.00000
      4     -23.0184      2.00000
      5     -14.7432      2.00000
      6     -13.4586      2.00000
      7     -13.1341      2.00000
      8     -11.6795      2.00000
      9     -10.6042      2.00000
     10     -10.2566      2.00000
     11      -9.6460      2.00000
     12      -9.3181      2.00000
     13      -9.2282      2.00000
     14      -8.8875      2.00000
     15      -8.3978      2.00000
     16      -8.3462      2.00000
     17      -8.1954      2.00000
     18      -7.5477      2.00000
     19      -7.3529      2.00000
     20      -7.0142      2.00000
     21      -6.7745      2.00000
     22      -6.4393      2.00000
     23      -6.2459      2.00000
     24      -5.7931      2.00001
     25      -5.2512      2.00925
     26       0.0572     -0.00000
     27       0.1902     -0.00000
     28       0.3573      0.00000
     29       0.6145      0.00000
     30       0.8184      0.00000
     31       1.0276      0.00000
     32       1.2073      0.00000
     33       1.3788      0.00000
     34       1.4431      0.00000
     35       1.5240      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -25.0105      2.00000
      2     -24.1706      2.00000
      3     -23.6674      2.00000
      4     -23.0183      2.00000
      5     -14.7433      2.00000
      6     -13.4584      2.00000
      7     -13.1341      2.00000
      8     -11.6795      2.00000
      9     -10.6047      2.00000
     10     -10.2565      2.00000
     11      -9.6457      2.00000
     12      -9.3185      2.00000
     13      -9.2280      2.00000
     14      -8.8888      2.00000
     15      -8.3977      2.00000
     16      -8.3452      2.00000
     17      -8.1951      2.00000
     18      -7.5483      2.00000
     19      -7.3533      2.00000
     20      -7.0117      2.00000
     21      -6.7744      2.00000
     22      -6.4404      2.00000
     23      -6.2460      2.00000
     24      -5.7922      2.00001
     25      -5.2507      2.00805
     26      -0.0177     -0.00000
     27       0.1237     -0.00000
     28       0.4043      0.00000
     29       0.6679      0.00000
     30       0.9346      0.00000
     31       1.0547      0.00000
     32       1.2327      0.00000
     33       1.3092      0.00000
     34       1.4664      0.00000
     35       1.5804      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.0105      2.00000
      2     -24.1705      2.00000
      3     -23.6675      2.00000
      4     -23.0183      2.00000
      5     -14.7440      2.00000
      6     -13.4567      2.00000
      7     -13.1339      2.00000
      8     -11.6811      2.00000
      9     -10.6075      2.00000
     10     -10.2579      2.00000
     11      -9.6451      2.00000
     12      -9.3036      2.00000
     13      -9.2303      2.00000
     14      -8.8895      2.00000
     15      -8.3982      2.00000
     16      -8.3450      2.00000
     17      -8.1983      2.00000
     18      -7.5508      2.00000
     19      -7.3562      2.00000
     20      -7.0141      2.00000
     21      -6.7819      2.00000
     22      -6.4419      2.00000
     23      -6.2466      2.00000
     24      -5.7849      2.00001
     25      -5.2433      1.99192
     26       0.0198     -0.00000
     27       0.2626      0.00000
     28       0.3141      0.00000
     29       0.6133      0.00000
     30       0.7957      0.00000
     31       0.9423      0.00000
     32       1.2331      0.00000
     33       1.3522      0.00000
     34       1.5666      0.00000
     35       1.6294      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -25.0101      2.00000
      2     -24.1702      2.00000
      3     -23.6671      2.00000
      4     -23.0179      2.00000
      5     -14.7430      2.00000
      6     -13.4582      2.00000
      7     -13.1338      2.00000
      8     -11.6792      2.00000
      9     -10.6036      2.00000
     10     -10.2562      2.00000
     11      -9.6456      2.00000
     12      -9.3180      2.00000
     13      -9.2287      2.00000
     14      -8.8871      2.00000
     15      -8.3974      2.00000
     16      -8.3447      2.00000
     17      -8.1952      2.00000
     18      -7.5474      2.00000
     19      -7.3527      2.00000
     20      -7.0122      2.00000
     21      -6.7742      2.00000
     22      -6.4403      2.00000
     23      -6.2450      2.00000
     24      -5.7926      2.00001
     25      -5.2507      2.00818
     26       0.0375     -0.00000
     27       0.1788     -0.00000
     28       0.4491      0.00000
     29       0.6359      0.00000
     30       0.9352      0.00000
     31       1.1225      0.00000
     32       1.2180      0.00000
     33       1.2945      0.00000
     34       1.4163      0.00000
     35       1.5966      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
 13.661 -16.738  -0.050  -0.025   0.010   0.063   0.031  -0.012
-16.738  20.537   0.064   0.032  -0.013  -0.081  -0.040   0.016
 -0.050   0.064 -10.241   0.011  -0.039  12.649  -0.015   0.053
 -0.025   0.032   0.011 -10.234   0.059  -0.015  12.640  -0.079
  0.010  -0.013  -0.039   0.059 -10.317   0.053  -0.079  12.751
  0.063  -0.081  12.649  -0.015   0.053 -15.541   0.019  -0.071
  0.031  -0.040  -0.015  12.640  -0.079   0.019 -15.530   0.107
 -0.012   0.016   0.053  -0.079  12.751  -0.071   0.107 -15.679
 total augmentation occupancy for first ion, spin component:           1
  2.995   0.564   0.176   0.084  -0.036   0.071   0.034  -0.014
  0.564   0.140   0.165   0.081  -0.032   0.033   0.016  -0.007
  0.176   0.165   2.281  -0.029   0.076   0.292  -0.016   0.054
  0.084   0.081  -0.029   2.282  -0.113  -0.016   0.286  -0.081
 -0.036  -0.032   0.076  -0.113   2.428   0.054  -0.081   0.396
  0.071   0.033   0.292  -0.016   0.054   0.042  -0.005   0.015
  0.034   0.016  -0.016   0.286  -0.081  -0.005   0.041  -0.022
 -0.014  -0.007   0.054  -0.081   0.396   0.015  -0.022   0.072


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     7.53306     7.53306     7.53306
  Ewald     -17.50635  1339.23624  -183.78865   -82.46082  -104.89679  -702.14187
  Hartree   744.18464  1721.23526   636.27668   -50.19320   -62.64957  -484.41351
  E(xc)    -204.30389  -203.32744  -204.49115    -0.03025    -0.31884    -0.67928
  Local   -1311.51183 -3606.56047 -1046.26582   128.30255   160.11192  1170.16922
  n-local    13.28622    14.91775    16.09555    -1.90363     1.16599     1.98310
  augment     8.01004     6.11230     7.99112     0.57382     0.24751     0.39672
  Kinetic   758.29275   716.83517   764.09059     6.58023     5.65096    13.16381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.0153615     -4.0181395     -2.5586152      0.8686908     -0.6888191     -1.5218101
  in kB       -3.2289666     -6.4377721     -4.0993553      1.3917967     -1.1036103     -2.4382096
  external PRESSURE =      -4.5886980 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
 -----------------------------------------------------------------------------------------------
   -.473E+02 0.204E+03 0.730E+02   0.514E+02 -.225E+03 -.832E+02   -.399E+01 0.206E+02 0.103E+02   0.633E-04 -.689E-03 -.406E-03
   -.872E+02 -.345E+02 0.143E+03   0.800E+02 0.351E+02 -.153E+03   0.722E+01 -.435E+00 0.957E+01   -.130E-03 0.265E-03 0.154E-03
   0.564E+02 0.721E+02 -.187E+03   -.480E+02 -.797E+02 0.203E+03   -.837E+01 0.759E+01 -.165E+02   -.191E-03 0.239E-03 -.698E-03
   0.882E+02 -.117E+03 -.860E+01   -.800E+02 0.105E+03 -.305E-01   -.827E+01 0.125E+02 0.856E+01   0.364E-03 -.511E-03 -.166E-03
   0.119E+03 0.142E+03 -.139E+02   -.121E+03 -.145E+03 0.133E+02   0.228E+01 0.279E+01 0.514E+00   0.165E-03 -.811E-03 -.818E-03
   -.176E+03 0.659E+02 0.461E+02   0.180E+03 -.655E+02 -.462E+02   -.324E+01 -.519E-01 0.464E-01   0.258E-04 -.514E-03 -.488E-04
   0.104E+03 -.771E+02 -.146E+03   -.107E+03 0.781E+02 0.149E+03   0.273E+01 -.101E+01 -.313E+01   0.783E-04 0.147E-02 -.806E-03
   -.599E+02 -.147E+03 0.614E+02   0.686E+02 0.153E+03 -.660E+02   -.847E+01 -.575E+01 0.420E+01   -.448E-03 0.228E-03 0.299E-03
   0.106E+02 0.422E+02 -.294E+02   -.106E+02 -.449E+02 0.314E+02   0.290E-01 0.257E+01 -.199E+01   -.555E-05 -.105E-03 -.432E-04
   0.464E+02 0.156E+02 0.270E+02   -.489E+02 -.155E+02 -.289E+02   0.248E+01 -.934E-01 0.199E+01   -.228E-04 -.337E-04 -.609E-04
   -.323E+02 0.204E+02 0.402E+02   0.336E+02 -.215E+02 -.427E+02   -.135E+01 0.111E+01 0.261E+01   0.595E-04 -.965E-04 -.689E-04
   -.467E+02 0.500E+01 -.278E+02   0.486E+02 -.485E+01 0.299E+02   -.201E+01 -.288E+00 -.228E+01   0.669E-04 -.282E-04 0.120E-04
   0.523E+02 -.125E+02 -.133E+02   -.560E+02 0.129E+02 0.133E+02   0.326E+01 -.483E+00 0.122E+00   -.307E-04 0.376E-04 -.164E-04
   -.691E+01 -.220E+02 -.495E+02   0.838E+01 0.232E+02 0.525E+02   -.132E+01 -.119E+01 -.280E+01   0.110E-04 0.947E-04 0.306E-04
   0.117E+02 -.442E+02 0.216E+02   -.124E+02 0.459E+02 -.222E+02   0.901E+00 -.192E+01 0.600E+00   0.425E-04 -.299E-04 0.197E-04
   -.132E+02 -.243E+02 0.449E+02   0.141E+02 0.250E+02 -.478E+02   -.505E+00 -.785E+00 0.288E+01   0.313E-04 0.739E-04 -.124E-04
   -.385E+02 -.298E+02 -.212E+02   0.402E+02 0.307E+02 0.230E+02   -.193E+01 -.113E+01 -.204E+01   -.405E-04 0.453E-04 -.197E-04
   0.388E+02 -.868E+02 0.244E+02   -.404E+02 0.920E+02 -.263E+02   0.138E+01 -.540E+01 0.221E+01   0.152E-03 -.728E-03 0.326E-03
 -----------------------------------------------------------------------------------------------
   0.192E+02 -.287E+02 -.149E+02   -.995E-13 0.284E-13 0.178E-13   -.192E+02 0.287E+02 0.148E+02   0.191E-03 -.110E-02 -.232E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68413      2.22312      4.83721         0.055933      0.107699      0.109735
      5.26392      4.76065      4.14915        -0.012763      0.155579      0.051249
      3.29707      3.60510      6.72683         0.016500     -0.069074     -0.089060
      3.46432      5.99199      5.52576         0.023562      0.084339     -0.074112
      3.31106      2.27728      5.73646         0.145097     -0.018941     -0.026645
      5.89386      3.27728      4.43007         0.048416      0.341102     -0.031105
      2.88380      5.17230      6.86196        -0.117687     -0.048998      0.049180
      5.03446      6.42193      4.30769         0.198818      0.270521     -0.381514
      3.28764      1.10508      6.63666        -0.037646     -0.131592      0.020924
      2.14463      2.32821      4.81673        -0.072825      0.005512      0.010882
      6.53841      2.74281      3.18968        -0.100180      0.040578      0.158921
      6.88128      3.40354      5.55759        -0.125702     -0.135928     -0.126500
      1.43123      5.38496      6.81271        -0.376402     -0.037954      0.074695
      3.47478      5.70581      8.09947         0.158292      0.067662      0.172297
      3.93225      7.64304      4.26686         0.255438     -0.222465      0.003430
      5.32283      6.79169      2.88877         0.370294     -0.090531     -0.070865
      5.99590      6.96498      5.33146        -0.162793     -0.133858     -0.246232
      3.25928      6.92541      5.13551        -0.266350     -0.183650      0.394720
 -----------------------------------------------------------------------------------
    total drift:                                0.010412     -0.011167     -0.016659


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -89.1048760425 eV

  energy  without entropy=      -89.1164924885  energy(sigma->0) =      -89.10874819
 


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




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



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        1.239   2.963   0.006   4.208
    2        1.233   2.971   0.004   4.208
    3        1.236   2.975   0.005   4.216
    4        1.247   2.961   0.007   4.216
    5        0.674   0.956   0.301   1.931
    6        0.668   0.947   0.304   1.919
    7        0.679   0.970   0.300   1.948
    8        0.657   0.886   0.229   1.773
    9        0.153   0.001   0.000   0.154
   10        0.152   0.001   0.000   0.153
   11        0.151   0.001   0.000   0.152
   12        0.151   0.001   0.000   0.151
   13        0.154   0.001   0.000   0.155
   14        0.153   0.001   0.000   0.154
   15        0.148   0.001   0.000   0.149
   16        0.152   0.001   0.000   0.153
   17        0.149   0.001   0.000   0.149
   18        0.130   0.006   0.000   0.136
--------------------------------------------------
tot           9.13   15.64    1.16   25.92
 

 total amount of memory used by VASP MPI-rank0   218264. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1514. 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):      159.381
                            User time (sec):      158.506
                          System time (sec):        0.876
                         Elapsed time (sec):      159.715
  
                   Maximum memory used (kb):      895676.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       170977
                          Major page faults:            0
                 Voluntary context switches:         5425