./iterations/neb0_image01_iter69_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  23:41:51
 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  0.241  0.473-   6 1.64   5 1.64
   2  0.552  0.475  0.368-   6 1.64   8 1.64
   3  0.332  0.380  0.659-   5 1.64   7 1.65
   4  0.270  0.645  0.619-  18 0.96   7 1.66
   5  0.328  0.249  0.559-   9 1.49  10 1.49   3 1.64   1 1.64
   6  0.599  0.331  0.431-  11 1.49  12 1.49   2 1.64   1 1.64
   7  0.264  0.515  0.723-  13 1.48  14 1.49   3 1.65   4 1.66
   8  0.530  0.638  0.374-  16 1.49  15 1.49  17 1.50   2 1.64
   9  0.319  0.126  0.642-   5 1.49
  10  0.213  0.260  0.466-   5 1.49
  11  0.671  0.257  0.325-   6 1.49
  12  0.682  0.356  0.551-   6 1.49
  13  0.120  0.490  0.746-   7 1.48
  14  0.341  0.546  0.847-   7 1.49
  15  0.387  0.670  0.345-   8 1.49
  16  0.619  0.703  0.274-   8 1.49
  17  0.566  0.691  0.510-   8 1.50
  18  0.348  0.700  0.620-   4 0.96
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    10.0000000000
  
  Lattice vectors:
  
 A1 = (  10.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  10.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  10.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

  direct lattice vectors                    reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.467932490  0.240650660  0.472590800
     0.551727490  0.475185190  0.367772160
     0.332073890  0.379604380  0.658642930
     0.269631560  0.644812630  0.619109190
     0.328383740  0.248909630  0.559278700
     0.598537410  0.331228800  0.430606930
     0.264253800  0.515137040  0.722619490
     0.530034780  0.637998550  0.374286080
     0.319431860  0.125753950  0.642217370
     0.213133180  0.260131120  0.465568620
     0.671218630  0.256874590  0.324542490
     0.682442600  0.356297820  0.551421890
     0.119981890  0.489872990  0.746286740
     0.340670780  0.545983330  0.846708240
     0.387358900  0.670039600  0.345137150
     0.619146390  0.702709980  0.274180190
     0.566286880  0.690877600  0.510033460
     0.347839870  0.700450100  0.620055560

  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) 
   0.46793249  0.24065066  0.47259080
   0.55172749  0.47518519  0.36777216
   0.33207389  0.37960438  0.65864293
   0.26963156  0.64481263  0.61910919
   0.32838374  0.24890963  0.55927870
   0.59853741  0.33122880  0.43060693
   0.26425380  0.51513704  0.72261949
   0.53003478  0.63799855  0.37428608
   0.31943186  0.12575395  0.64221737
   0.21313318  0.26013112  0.46556862
   0.67121863  0.25687459  0.32454249
   0.68244260  0.35629782  0.55142189
   0.11998189  0.48987299  0.74628674
   0.34067078  0.54598333  0.84670824
   0.38735890  0.67003960  0.34513715
   0.61914639  0.70270998  0.27418019
   0.56628688  0.69087760  0.51003346
   0.34783987  0.70045010  0.62005556
 
 position of ions in cartesian coordinates  (Angst):
   4.67932490  2.40650660  4.72590800
   5.51727490  4.75185190  3.67772160
   3.32073890  3.79604380  6.58642930
   2.69631560  6.44812630  6.19109190
   3.28383740  2.48909630  5.59278700
   5.98537410  3.31228800  4.30606930
   2.64253800  5.15137040  7.22619490
   5.30034780  6.37998550  3.74286080
   3.19431860  1.25753950  6.42217370
   2.13133180  2.60131120  4.65568620
   6.71218630  2.56874590  3.24542490
   6.82442600  3.56297820  5.51421890
   1.19981890  4.89872990  7.46286740
   3.40670780  5.45983330  8.46708240
   3.87358900  6.70039600  3.45137150
   6.19146390  7.02709980  2.74180190
   5.66286880  6.90877600  5.10033460
   3.47839870  7.00450100  6.20055560
 


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


 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   218267. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1517. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =100   NGY  =100   NGZ  =100)
  gives a total of  35937 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      50.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1346
 Maximum index for augmentation-charges         4067 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.3666669E+03  (-0.1429879E+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  =       874.87557626
  -Hartree energ DENC   =     -2669.24025083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.87862955
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.00549545
  eigenvalues    EBANDS =      -271.56634851
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       366.66692902 eV

  energy without entropy =      366.67242447  energy(sigma->0) =      366.66876084


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




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



 eigenvalue-minimisations  :   839
 total energy-change (2. order) :-0.3632282E+03  (-0.3498099E+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  =       874.87557626
  -Hartree energ DENC   =     -2669.24025083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.87862955
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00236771
  eigenvalues    EBANDS =      -634.80243031
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.43871037 eV

  energy without entropy =        3.43634266  energy(sigma->0) =        3.43792114


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.9917982E+02  (-0.9883860E+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  =       874.87557626
  -Hartree energ DENC   =     -2669.24025083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.87862955
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02020127
  eigenvalues    EBANDS =      -734.00008181
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.74110756 eV

  energy without entropy =      -95.76130884  energy(sigma->0) =      -95.74784132


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




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



 eigenvalue-minimisations  :   693
 total energy-change (2. order) :-0.4461860E+01  (-0.4452555E+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  =       874.87557626
  -Hartree energ DENC   =     -2669.24025083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.87862955
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02586455
  eigenvalues    EBANDS =      -738.46760460
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.20296707 eV

  energy without entropy =     -100.22883163  energy(sigma->0) =     -100.21158859


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




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



 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.8782859E-01  (-0.8777810E-01)
 number of electron      50.0000133 magnetization 
 augmentation part        2.6737262 magnetization 

 Broyden mixing:
  rms(total) = 0.22201E+01    rms(broyden)= 0.22191E+01
  rms(prec ) = 0.27309E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2669.24025083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.87862955
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02543026
  eigenvalues    EBANDS =      -738.55499890
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.29079566 eV

  energy without entropy =     -100.31622592  energy(sigma->0) =     -100.29927241


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




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



 eigenvalue-minimisations  :   685
 total energy-change (2. order) : 0.8620788E+01  (-0.3122603E+01)
 number of electron      50.0000116 magnetization 
 augmentation part        2.1095031 magnetization 

 Broyden mixing:
  rms(total) = 0.11670E+01    rms(broyden)= 0.11667E+01
  rms(prec ) = 0.13000E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1652
  1.1652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2772.23561442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.64223028
  PAW double counting   =      3100.69310274    -3039.10654704
  entropy T*S    EENTRO =         0.01805834
  eigenvalues    EBANDS =      -632.19196528
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.67000793 eV

  energy without entropy =      -91.68806627  energy(sigma->0) =      -91.67602738


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8092004E+00  (-0.1820255E+00)
 number of electron      50.0000113 magnetization 
 augmentation part        2.0232925 magnetization 

 Broyden mixing:
  rms(total) = 0.48392E+00    rms(broyden)= 0.48386E+00
  rms(prec ) = 0.59024E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2611
  1.1377  1.3846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2798.27554720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.72050750
  PAW double counting   =      4716.15717461    -4654.67889664
  entropy T*S    EENTRO =         0.01690331
  eigenvalues    EBANDS =      -607.31167655
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.86080753 eV

  energy without entropy =      -90.87771084  energy(sigma->0) =      -90.86644197


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.3810188E+00  (-0.5530137E-01)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0459248 magnetization 

 Broyden mixing:
  rms(total) = 0.16834E+00    rms(broyden)= 0.16832E+00
  rms(prec ) = 0.22890E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4692
  2.2062  1.1008  1.1008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2813.31158347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.96160189
  PAW double counting   =      5428.32266440    -5366.84707579
  entropy T*S    EENTRO =         0.01633019
  eigenvalues    EBANDS =      -593.13245339
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.47978872 eV

  energy without entropy =      -90.49611891  energy(sigma->0) =      -90.48523212


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.8565524E-01  (-0.1375446E-01)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0494684 magnetization 

 Broyden mixing:
  rms(total) = 0.42909E-01    rms(broyden)= 0.42885E-01
  rms(prec ) = 0.85182E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5184
  2.3709  1.1090  1.1090  1.4848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2829.37358437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.99552995
  PAW double counting   =      5736.18976988    -5674.76917118
  entropy T*S    EENTRO =         0.01611350
  eigenvalues    EBANDS =      -577.96351872
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39413349 eV

  energy without entropy =      -90.41024698  energy(sigma->0) =      -90.39950465


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.5627754E-02  (-0.4673347E-02)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0383825 magnetization 

 Broyden mixing:
  rms(total) = 0.31922E-01    rms(broyden)= 0.31908E-01
  rms(prec ) = 0.54092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5361
  2.2753  2.2753  0.9031  1.1133  1.1133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2838.14215197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36307109
  PAW double counting   =      5770.08732703    -5708.68150276
  entropy T*S    EENTRO =         0.01586686
  eigenvalues    EBANDS =      -569.54184344
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38850573 eV

  energy without entropy =      -90.40437259  energy(sigma->0) =      -90.39379468


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




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



 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.3737579E-02  (-0.6850711E-03)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0403564 magnetization 

 Broyden mixing:
  rms(total) = 0.14744E-01    rms(broyden)= 0.14742E-01
  rms(prec ) = 0.33086E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5455
  2.6858  1.9440  1.0558  1.1254  1.2310  1.2310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2839.19427285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31894667
  PAW double counting   =      5719.54335036    -5658.10610155
  entropy T*S    EENTRO =         0.01573986
  eigenvalues    EBANDS =      -568.48063325
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39224331 eV

  energy without entropy =      -90.40798317  energy(sigma->0) =      -90.39748993


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




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



 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.3549655E-02  (-0.7280729E-03)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0450634 magnetization 

 Broyden mixing:
  rms(total) = 0.12917E-01    rms(broyden)= 0.12906E-01
  rms(prec ) = 0.23167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5240
  2.6418  2.6134  0.9560  1.1332  1.1332  1.0953  1.0953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2841.55146513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.38533270
  PAW double counting   =      5715.73105486    -5654.27945038
  entropy T*S    EENTRO =         0.01565005
  eigenvalues    EBANDS =      -566.20764252
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39579297 eV

  energy without entropy =      -90.41144302  energy(sigma->0) =      -90.40100965


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




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



 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2801887E-02  (-0.1419359E-03)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0440910 magnetization 

 Broyden mixing:
  rms(total) = 0.78082E-02    rms(broyden)= 0.78072E-02
  rms(prec ) = 0.14757E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6571
  3.4014  2.5670  2.0095  0.9227  1.0830  1.0830  1.0952  1.0952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2842.44890829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.37029159
  PAW double counting   =      5695.96326576    -5634.50857761
  entropy T*S    EENTRO =         0.01564830
  eigenvalues    EBANDS =      -565.30104206
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39859485 eV

  energy without entropy =      -90.41424315  energy(sigma->0) =      -90.40381095


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




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



 eigenvalue-minimisations  :   623
 total energy-change (2. order) :-0.2864285E-02  (-0.1407363E-03)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0425947 magnetization 

 Broyden mixing:
  rms(total) = 0.59490E-02    rms(broyden)= 0.59458E-02
  rms(prec ) = 0.93895E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7186
  4.4008  2.5040  2.3297  1.1405  1.1405  1.0691  0.8996  0.9917  0.9917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2843.87895983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40602498
  PAW double counting   =      5707.35782474    -5645.90420163
  entropy T*S    EENTRO =         0.01560231
  eigenvalues    EBANDS =      -563.90847716
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40145914 eV

  energy without entropy =      -90.41706144  energy(sigma->0) =      -90.40665991


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




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



 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.2203768E-02  (-0.4301486E-04)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0414759 magnetization 

 Broyden mixing:
  rms(total) = 0.46400E-02    rms(broyden)= 0.46386E-02
  rms(prec ) = 0.67437E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7585
  5.0638  2.6457  2.3643  1.0686  1.0686  1.3769  1.0648  1.0648  0.9337  0.9337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2844.43684201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.42158174
  PAW double counting   =      5712.90834977    -5651.45809476
  entropy T*S    EENTRO =         0.01557532
  eigenvalues    EBANDS =      -563.36496042
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40366291 eV

  energy without entropy =      -90.41923823  energy(sigma->0) =      -90.40885468


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




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



 eigenvalue-minimisations  :   661
 total energy-change (2. order) :-0.1300385E-02  (-0.7186746E-04)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0433332 magnetization 

 Broyden mixing:
  rms(total) = 0.34417E-02    rms(broyden)= 0.34378E-02
  rms(prec ) = 0.48235E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8523
  5.7719  2.9523  2.6503  1.7185  1.0180  1.0180  1.1487  1.1487  1.1214  0.9676
  0.8596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2844.37794470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40828113
  PAW double counting   =      5707.50078958    -5646.04626479
  entropy T*S    EENTRO =         0.01556137
  eigenvalues    EBANDS =      -563.41611333
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40496329 eV

  energy without entropy =      -90.42052466  energy(sigma->0) =      -90.41015041


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




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



 eigenvalue-minimisations  :   829
 total energy-change (2. order) :-0.8381050E-03  (-0.1714965E-04)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0433519 magnetization 

 Broyden mixing:
  rms(total) = 0.21143E-02    rms(broyden)= 0.21137E-02
  rms(prec ) = 0.27130E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8340
  6.3967  3.0092  2.4705  2.0526  1.0008  1.0008  1.1275  1.1275  1.0139  1.0139
  0.9612  0.8329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2844.43919985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40733705
  PAW double counting   =      5709.12297056    -5647.66866223
  entropy T*S    EENTRO =         0.01556946
  eigenvalues    EBANDS =      -563.35454384
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40580140 eV

  energy without entropy =      -90.42137085  energy(sigma->0) =      -90.41099122


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.1595886E-03  (-0.3781658E-05)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0433151 magnetization 

 Broyden mixing:
  rms(total) = 0.13839E-02    rms(broyden)= 0.13836E-02
  rms(prec ) = 0.18360E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8888
  6.5757  3.2158  2.4882  2.4882  1.5594  1.0176  1.0176  1.1423  1.1423  1.0751
  1.0751  0.8786  0.8786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2844.38894333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40403737
  PAW double counting   =      5708.35266907    -5646.89796429
  entropy T*S    EENTRO =         0.01556759
  eigenvalues    EBANDS =      -563.40205485
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40596098 eV

  energy without entropy =      -90.42152858  energy(sigma->0) =      -90.41115018


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




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



 eigenvalue-minimisations  :   633
 total energy-change (2. order) :-0.2598893E-03  (-0.5641932E-05)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0428924 magnetization 

 Broyden mixing:
  rms(total) = 0.46755E-03    rms(broyden)= 0.46644E-03
  rms(prec ) = 0.65676E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9227
  7.2875  4.0129  2.6430  2.3170  1.6549  0.9944  0.9944  1.1040  1.1040  1.0737
  1.0737  0.9509  0.8535  0.8535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2844.40167411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40500203
  PAW double counting   =      5710.31016410    -5648.85581831
  entropy T*S    EENTRO =         0.01556277
  eigenvalues    EBANDS =      -563.39018480
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40622087 eV

  energy without entropy =      -90.42178364  energy(sigma->0) =      -90.41140846


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




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



 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3117474E-04  (-0.4985993E-06)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0428391 magnetization 

 Broyden mixing:
  rms(total) = 0.52689E-03    rms(broyden)= 0.52675E-03
  rms(prec ) = 0.66754E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9116
  7.4305  4.0553  2.6426  2.1774  1.9795  1.0451  1.0451  1.1113  1.1113  1.1650
  1.1650  0.9738  0.9738  0.9402  0.8574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2844.40263684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40517640
  PAW double counting   =      5710.51167935    -5649.05750868
  entropy T*S    EENTRO =         0.01556377
  eigenvalues    EBANDS =      -563.38925350
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40625205 eV

  energy without entropy =      -90.42181582  energy(sigma->0) =      -90.41143997


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




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



 eigenvalue-minimisations  :   425
 total energy-change (2. order) :-0.3895472E-04  (-0.5634873E-06)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0428214 magnetization 

 Broyden mixing:
  rms(total) = 0.42982E-03    rms(broyden)= 0.42970E-03
  rms(prec ) = 0.54606E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9732
  7.7383  4.6287  2.7667  2.6867  2.0048  1.5381  1.0192  1.0192  1.1438  1.1438
  1.1320  1.1320  0.9280  0.9280  0.8940  0.8683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2844.40536273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40567339
  PAW double counting   =      5710.05560037    -5648.60162880
  entropy T*S    EENTRO =         0.01556576
  eigenvalues    EBANDS =      -563.38686645
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40629100 eV

  energy without entropy =      -90.42185677  energy(sigma->0) =      -90.41147959


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




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



 eigenvalue-minimisations  :   477
 total energy-change (2. order) :-0.2160247E-04  (-0.4219430E-06)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0428721 magnetization 

 Broyden mixing:
  rms(total) = 0.28793E-03    rms(broyden)= 0.28786E-03
  rms(prec ) = 0.36307E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9286
  7.7898  4.6710  2.7895  2.7895  2.1178  1.8017  1.0201  1.0201  1.0911  1.0911
  1.0911  1.0911  0.9608  0.9608  0.8989  0.8669  0.7352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2844.38714184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40473644
  PAW double counting   =      5709.34293295    -5647.88881205
  entropy T*S    EENTRO =         0.01556466
  eigenvalues    EBANDS =      -563.40432023
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40631261 eV

  energy without entropy =      -90.42187727  energy(sigma->0) =      -90.41150083


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




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



 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.2748690E-05  (-0.3308501E-06)
 number of electron      50.0000114 magnetization 
 augmentation part        2.0428721 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       874.87557626
  -Hartree energ DENC   =     -2844.38221588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40441822
  PAW double counting   =      5709.16786402    -5647.71364816
  entropy T*S    EENTRO =         0.01556239
  eigenvalues    EBANDS =      -563.40902339
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40631535 eV

  energy without entropy =      -90.42187775  energy(sigma->0) =      -90.41150282


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




 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 -79.6618       2 -79.6874       3 -79.6890       4 -79.6323       5 -93.1301
       6 -93.0986       7 -93.0170       8 -92.7990       9 -39.6673      10 -39.6497
      11 -39.6469      12 -39.6246      13 -39.6556      14 -39.6514      15 -39.6958
      16 -39.7142      17 -39.8270      18 -44.0790
 
 
 
 E-fermi :  -5.7845     XC(G=0):  -2.6514     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2292      2.00000
      2     -24.0241      2.00000
      3     -23.6746      2.00000
      4     -23.3440      2.00000
      5     -14.0696      2.00000
      6     -13.4523      2.00000
      7     -12.5917      2.00000
      8     -11.5797      2.00000
      9     -10.5448      2.00000
     10      -9.7920      2.00000
     11      -9.4463      2.00000
     12      -9.3252      2.00000
     13      -8.9879      2.00000
     14      -8.6170      2.00000
     15      -8.4675      2.00000
     16      -8.2064      2.00000
     17      -7.8775      2.00000
     18      -7.6953      2.00000
     19      -7.0984      2.00000
     20      -6.9408      2.00000
     21      -6.7116      2.00000
     22      -6.5330      2.00000
     23      -6.3336      2.00072
     24      -6.2031      2.01170
     25      -5.9485      1.99017
     26       0.0164      0.00000
     27       0.0350      0.00000
     28       0.5632      0.00000
     29       0.6443      0.00000
     30       0.7142      0.00000
     31       1.1411      0.00000
     32       1.3811      0.00000
     33       1.5091      0.00000
     34       1.6241      0.00000
     35       1.7134      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2297      2.00000
      2     -24.0247      2.00000
      3     -23.6750      2.00000
      4     -23.3445      2.00000
      5     -14.0698      2.00000
      6     -13.4525      2.00000
      7     -12.5922      2.00000
      8     -11.5801      2.00000
      9     -10.5443      2.00000
     10      -9.7920      2.00000
     11      -9.4482      2.00000
     12      -9.3261      2.00000
     13      -8.9878      2.00000
     14      -8.6175      2.00000
     15      -8.4673      2.00000
     16      -8.2064      2.00000
     17      -7.8787      2.00000
     18      -7.6958      2.00000
     19      -7.1010      2.00000
     20      -6.9424      2.00000
     21      -6.7124      2.00000
     22      -6.5339      2.00000
     23      -6.3356      2.00069
     24      -6.1992      2.01252
     25      -5.9523      1.99882
     26       0.0456      0.00000
     27       0.1537      0.00000
     28       0.5569      0.00000
     29       0.6718      0.00000
     30       0.7649      0.00000
     31       0.9393      0.00000
     32       1.2759      0.00000
     33       1.4527      0.00000
     34       1.6565      0.00000
     35       1.7001      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2297      2.00000
      2     -24.0247      2.00000
      3     -23.6750      2.00000
      4     -23.3445      2.00000
      5     -14.0693      2.00000
      6     -13.4523      2.00000
      7     -12.5937      2.00000
      8     -11.5804      2.00000
      9     -10.5421      2.00000
     10      -9.7921      2.00000
     11      -9.4463      2.00000
     12      -9.3283      2.00000
     13      -8.9875      2.00000
     14      -8.6163      2.00000
     15      -8.4718      2.00000
     16      -8.2082      2.00000
     17      -7.8806      2.00000
     18      -7.6952      2.00000
     19      -7.0972      2.00000
     20      -6.9426      2.00000
     21      -6.7096      2.00000
     22      -6.5374      2.00000
     23      -6.3316      2.00076
     24      -6.2035      2.01162
     25      -5.9427      1.97542
     26       0.0180      0.00000
     27       0.0592      0.00000
     28       0.5067      0.00000
     29       0.6598      0.00000
     30       0.9427      0.00000
     31       0.9882      0.00000
     32       1.1214      0.00000
     33       1.5190      0.00000
     34       1.5680      0.00000
     35       1.7027      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2297      2.00000
      2     -24.0246      2.00000
      3     -23.6750      2.00000
      4     -23.3444      2.00000
      5     -14.0699      2.00000
      6     -13.4523      2.00000
      7     -12.5922      2.00000
      8     -11.5804      2.00000
      9     -10.5445      2.00000
     10      -9.7926      2.00000
     11      -9.4480      2.00000
     12      -9.3255      2.00000
     13      -8.9875      2.00000
     14      -8.6166      2.00000
     15      -8.4679      2.00000
     16      -8.2073      2.00000
     17      -7.8786      2.00000
     18      -7.6961      2.00000
     19      -7.1003      2.00000
     20      -6.9392      2.00000
     21      -6.7119      2.00000
     22      -6.5343      2.00000
     23      -6.3355      2.00069
     24      -6.2039      2.01154
     25      -5.9497      1.99288
     26       0.0479      0.00000
     27       0.1538      0.00000
     28       0.4785      0.00000
     29       0.6942      0.00000
     30       0.7629      0.00000
     31       1.0218      0.00000
     32       1.2331      0.00000
     33       1.4339      0.00000
     34       1.5852      0.00000
     35       1.7242      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2297      2.00000
      2     -24.0246      2.00000
      3     -23.6750      2.00000
      4     -23.3444      2.00000
      5     -14.0693      2.00000
      6     -13.4523      2.00000
      7     -12.5938      2.00000
      8     -11.5801      2.00000
      9     -10.5414      2.00000
     10      -9.7917      2.00000
     11      -9.4478      2.00000
     12      -9.3286      2.00000
     13      -8.9869      2.00000
     14      -8.6161      2.00000
     15      -8.4712      2.00000
     16      -8.2075      2.00000
     17      -7.8812      2.00000
     18      -7.6950      2.00000
     19      -7.0992      2.00000
     20      -6.9434      2.00000
     21      -6.7095      2.00000
     22      -6.5375      2.00000
     23      -6.3329      2.00073
     24      -6.1986      2.01264
     25      -5.9458      1.98345
     26       0.0422      0.00000
     27       0.1405      0.00000
     28       0.5837      0.00000
     29       0.7058      0.00000
     30       0.8359      0.00000
     31       1.0260      0.00000
     32       1.2001      0.00000
     33       1.3054      0.00000
     34       1.5441      0.00000
     35       1.5622      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2296      2.00000
      2     -24.0246      2.00000
      3     -23.6750      2.00000
      4     -23.3446      2.00000
      5     -14.0694      2.00000
      6     -13.4520      2.00000
      7     -12.5939      2.00000
      8     -11.5805      2.00000
      9     -10.5416      2.00000
     10      -9.7925      2.00000
     11      -9.4475      2.00000
     12      -9.3281      2.00000
     13      -8.9865      2.00000
     14      -8.6153      2.00000
     15      -8.4718      2.00000
     16      -8.2086      2.00000
     17      -7.8811      2.00000
     18      -7.6955      2.00000
     19      -7.0983      2.00000
     20      -6.9404      2.00000
     21      -6.7091      2.00000
     22      -6.5381      2.00000
     23      -6.3328      2.00074
     24      -6.2034      2.01164
     25      -5.9425      1.97505
     26       0.0896      0.00000
     27       0.1086      0.00000
     28       0.4969      0.00000
     29       0.6946      0.00000
     30       0.8233      0.00000
     31       1.0271      0.00000
     32       1.1671      0.00000
     33       1.3692      0.00000
     34       1.5038      0.00000
     35       1.7327      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2296      2.00000
      2     -24.0246      2.00000
      3     -23.6749      2.00000
      4     -23.3445      2.00000
      5     -14.0699      2.00000
      6     -13.4523      2.00000
      7     -12.5923      2.00000
      8     -11.5802      2.00000
      9     -10.5438      2.00000
     10      -9.7922      2.00000
     11      -9.4493      2.00000
     12      -9.3258      2.00000
     13      -8.9869      2.00000
     14      -8.6165      2.00000
     15      -8.4674      2.00000
     16      -8.2067      2.00000
     17      -7.8792      2.00000
     18      -7.6959      2.00000
     19      -7.1022      2.00000
     20      -6.9401      2.00000
     21      -6.7115      2.00000
     22      -6.5347      2.00000
     23      -6.3368      2.00066
     24      -6.1990      2.01255
     25      -5.9525      1.99933
     26       0.0590      0.00000
     27       0.2512      0.00000
     28       0.6026      0.00000
     29       0.6691      0.00000
     30       0.8302      0.00000
     31       0.9722      0.00000
     32       1.1928      0.00000
     33       1.2971      0.00000
     34       1.4382      0.00000
     35       1.6009      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2292      2.00000
      2     -24.0242      2.00000
      3     -23.6746      2.00000
      4     -23.3441      2.00000
      5     -14.0692      2.00000
      6     -13.4519      2.00000
      7     -12.5937      2.00000
      8     -11.5800      2.00000
      9     -10.5407      2.00000
     10      -9.7917      2.00000
     11      -9.4486      2.00000
     12      -9.3282      2.00000
     13      -8.9855      2.00000
     14      -8.6147      2.00000
     15      -8.4708      2.00000
     16      -8.2076      2.00000
     17      -7.8813      2.00000
     18      -7.6947      2.00000
     19      -7.0998      2.00000
     20      -6.9405      2.00000
     21      -6.7082      2.00000
     22      -6.5381      2.00000
     23      -6.3335      2.00072
     24      -6.1979      2.01278
     25      -5.9453      1.98217
     26       0.0954      0.00000
     27       0.1913      0.00000
     28       0.5777      0.00000
     29       0.6367      0.00000
     30       0.9319      0.00000
     31       1.1063      0.00000
     32       1.1741      0.00000
     33       1.3124      0.00000
     34       1.5008      0.00000
     35       1.5853      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
 13.674 -16.754  -0.047  -0.021   0.004   0.059   0.027  -0.006
-16.754  20.558   0.059   0.027  -0.006  -0.075  -0.034   0.007
 -0.047   0.059 -10.246   0.010  -0.036  12.656  -0.014   0.048
 -0.021   0.027   0.010 -10.246   0.060  -0.014  12.655  -0.080
  0.004  -0.006  -0.036   0.060 -10.341   0.048  -0.080  12.783
  0.059  -0.075  12.656  -0.014   0.048 -15.552   0.019  -0.065
  0.027  -0.034  -0.014  12.655  -0.080   0.019 -15.551   0.107
 -0.006   0.007   0.048  -0.080  12.783  -0.065   0.107 -15.723
 total augmentation occupancy for first ion, spin component:           1
  3.007   0.571   0.162   0.073  -0.014   0.066   0.030  -0.006
  0.571   0.140   0.151   0.069  -0.014   0.030   0.014  -0.003
  0.162   0.151   2.270  -0.021   0.071   0.282  -0.014   0.050
  0.073   0.069  -0.021   2.284  -0.118  -0.014   0.284  -0.082
 -0.014  -0.014   0.071  -0.118   2.457   0.050  -0.082   0.412
  0.066   0.030   0.282  -0.014   0.050   0.039  -0.004   0.014
  0.030   0.014  -0.014   0.284  -0.082  -0.004   0.041  -0.023
 -0.006  -0.003   0.050  -0.082   0.412   0.014  -0.023   0.077


------------------------ 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       3.75994   996.93532  -125.82173   -58.12809   -27.06418  -579.36112
  Hartree   737.06418  1413.20646   694.13591   -59.94679   -14.55157  -424.10152
  E(xc)    -204.18270  -203.46593  -204.46733     0.07348    -0.00598    -0.27896
  Local   -1317.73574 -2961.53019 -1165.53073   126.66024    40.52543   993.06498
  n-local    17.11409    16.33032    15.69461     0.49726    -0.44018    -0.22656
  augment     7.04187     6.38949     8.32473    -0.65090     0.13007     0.36342
  Kinetic   746.67357   721.50741   767.07862    -8.19289     1.37697    10.28368
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.7317344     -3.0940572     -3.0528516      0.3122957     -0.0294419     -0.2560754
  in kB       -4.3767229     -4.9572284     -4.8912097      0.5003531     -0.0471712     -0.4102783
  external PRESSURE =      -4.7417203 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
 -----------------------------------------------------------------------------------------------
   -.318E+02 0.186E+03 0.622E+02   0.336E+02 -.205E+03 -.709E+02   -.183E+01 0.191E+02 0.878E+01   -.698E-04 -.189E-03 0.286E-03
   -.592E+02 -.432E+02 0.134E+03   0.544E+02 0.390E+02 -.149E+03   0.482E+01 0.423E+01 0.142E+02   0.537E-03 0.407E-03 0.278E-03
   0.138E+02 0.475E+02 -.126E+03   -.652E-01 -.483E+02 0.133E+03   -.137E+02 0.760E+00 -.747E+01   -.682E-03 -.383E-03 0.166E-04
   0.111E+03 -.153E+03 0.259E+02   -.144E+03 0.154E+03 -.460E+02   0.325E+02 -.199E+01 0.203E+02   -.627E-03 0.644E-03 0.216E-03
   0.117E+03 0.132E+03 -.144E+01   -.120E+03 -.134E+03 0.120E+01   0.284E+01 0.215E+01 0.242E+00   -.728E-03 -.860E-03 -.321E-04
   -.163E+03 0.639E+02 0.183E+02   0.166E+03 -.647E+02 -.178E+02   -.347E+01 0.863E+00 -.551E+00   0.901E-03 -.737E-03 0.343E-03
   0.792E+02 -.268E+02 -.146E+03   -.807E+02 0.281E+02 0.149E+03   0.157E+01 -.114E+01 -.316E+01   -.515E-03 0.119E-02 0.110E-03
   -.202E+02 -.144E+03 0.439E+02   0.197E+02 0.148E+03 -.442E+02   0.480E+00 -.334E+01 0.249E+00   -.150E-03 0.130E-02 0.483E-04
   0.120E+02 0.426E+02 -.253E+02   -.121E+02 -.452E+02 0.271E+02   0.190E+00 0.263E+01 -.178E+01   -.734E-04 -.716E-04 0.426E-05
   0.443E+02 0.124E+02 0.284E+02   -.468E+02 -.121E+02 -.304E+02   0.244E+01 -.236E+00 0.200E+01   -.310E-04 -.699E-04 0.719E-04
   -.336E+02 0.268E+02 0.332E+02   0.352E+02 -.284E+02 -.354E+02   -.156E+01 0.160E+01 0.230E+01   0.566E-04 -.672E-04 -.730E-06
   -.419E+02 0.123E+01 -.318E+02   0.436E+02 -.734E+00 0.343E+02   -.176E+01 -.524E+00 -.254E+01   0.739E-04 -.331E-04 0.322E-04
   0.479E+02 0.331E+01 -.208E+02   -.510E+02 -.383E+01 0.214E+02   0.312E+01 0.530E+00 -.511E+00   -.200E-04 0.398E-04 0.195E-04
   -.129E+02 -.123E+02 -.466E+02   0.145E+02 0.129E+02 0.492E+02   -.161E+01 -.642E+00 -.263E+01   -.290E-04 0.728E-04 0.541E-04
   0.299E+02 -.232E+02 0.233E+02   -.329E+02 0.239E+02 -.239E+02   0.302E+01 -.657E+00 0.600E+00   0.615E-04 0.732E-04 0.138E-04
   -.246E+02 -.266E+02 0.290E+02   0.265E+02 0.280E+02 -.311E+02   -.188E+01 -.136E+01 0.211E+01   -.456E-04 0.608E-04 0.216E-04
   -.217E+02 -.291E+02 -.242E+02   0.225E+02 0.301E+02 0.269E+02   -.792E+00 -.107E+01 -.268E+01   -.296E-04 0.645E-04 -.322E-04
   -.639E+02 -.725E+02 -.593E+01   0.712E+02 0.780E+02 0.583E+01   -.691E+01 -.517E+01 0.874E-01   -.462E-03 -.205E-03 0.266E-04
 -----------------------------------------------------------------------------------------------
   -.174E+02 -.157E+02 -.295E+02   0.426E-13 -.128E-12 0.648E-13   0.174E+02 0.157E+02 0.295E+02   -.183E-02 0.124E-02 0.148E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67932      2.40651      4.72591        -0.041258      0.018689      0.029962
      5.51727      4.75185      3.67772         0.001519     -0.019711      0.002366
      3.32074      3.79604      6.58643         0.016570      0.012165      0.004375
      2.69632      6.44813      6.19109        -0.483933     -0.488991      0.148127
      3.28384      2.48910      5.59279         0.006139      0.006348      0.001229
      5.98537      3.31229      4.30607        -0.003489      0.066205     -0.026408
      2.64254      5.15137      7.22619         0.010742      0.140175     -0.091732
      5.30035      6.37999      3.74286         0.000805      0.015436     -0.025039
      3.19432      1.25754      6.42217         0.005861      0.000547     -0.007547
      2.13133      2.60131      4.65569         0.012583     -0.008610     -0.012857
      6.71219      2.56875      3.24542         0.006276     -0.018925      0.040396
      6.82443      3.56298      5.51422         0.005437     -0.024000     -0.025688
      1.19982      4.89873      7.46287        -0.027197      0.008400      0.017195
      3.40671      5.45983      8.46708        -0.023627     -0.016316      0.011096
      3.87359      6.70040      3.45137         0.059088      0.006180     -0.012163
      6.19146      7.02710      2.74180         0.018769      0.027237     -0.038001
      5.66287      6.90878      5.10033        -0.045057     -0.027953     -0.003118
      3.47840      7.00450      6.20056         0.480772      0.303123     -0.012193
 -----------------------------------------------------------------------------------
    total drift:                               -0.015765      0.006498      0.015901


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.4063153545 eV

  energy  without entropy=      -90.4218777467  energy(sigma->0) =      -90.41150282
 


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




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



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        1.237   2.971   0.005   4.213
    2        1.232   2.980   0.005   4.217
    3        1.234   2.977   0.004   4.216
    4        1.245   2.949   0.011   4.205
    5        0.671   0.956   0.306   1.933
    6        0.671   0.956   0.308   1.935
    7        0.673   0.959   0.298   1.930
    8        0.686   0.978   0.206   1.870
    9        0.152   0.001   0.000   0.153
   10        0.152   0.001   0.000   0.153
   11        0.152   0.001   0.000   0.153
   12        0.152   0.001   0.000   0.152
   13        0.153   0.001   0.000   0.153
   14        0.152   0.001   0.000   0.153
   15        0.150   0.001   0.000   0.151
   16        0.151   0.001   0.000   0.152
   17        0.151   0.001   0.000   0.151
   18        0.157   0.006   0.000   0.164
--------------------------------------------------
tot           9.17   15.74    1.14   26.05
 

 total amount of memory used by VASP MPI-rank0   218267. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1517. 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):      159.090
                            User time (sec):      158.214
                          System time (sec):        0.876
                         Elapsed time (sec):      159.252
  
                   Maximum memory used (kb):      889768.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       137539
                          Major page faults:            0
                 Voluntary context switches:         3216