iterations/neb0_image02_iter273_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.30  09:14:42
 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  0.456  0.268  0.487-   6 1.63   5 1.64
   2  0.535  0.494  0.365-   6 1.64   8 1.65
   3  0.311  0.358  0.699-   7 1.65   5 1.65
   4  0.254  0.611  0.609-  18 0.96   7 1.66
   5  0.326  0.241  0.584-   9 1.49  10 1.49   1 1.64   3 1.65
   6  0.584  0.350  0.428-  11 1.49  12 1.50   1 1.63   2 1.64
   7  0.241  0.502  0.734-  13 1.49  14 1.50   3 1.65   4 1.66
   8  0.565  0.656  0.356-  15 1.48  16 1.49  17 1.50   2 1.65
   9  0.347  0.110  0.652-   5 1.49
  10  0.204  0.238  0.497-   5 1.49
  11  0.642  0.268  0.318-   6 1.49
  12  0.682  0.375  0.538-   6 1.50
  13  0.094  0.484  0.753-   7 1.49
  14  0.311  0.553  0.856-   7 1.50
  15  0.439  0.722  0.313-   8 1.48
  16  0.675  0.684  0.259-   8 1.49
  17  0.604  0.708  0.491-   8 1.50
  18  0.341  0.650  0.593-   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)
     0.455989450  0.268169660  0.487490850
     0.534958940  0.494276040  0.365391840
     0.311167720  0.357585700  0.698885910
     0.253993210  0.611386530  0.608801810
     0.325716950  0.240528740  0.583502180
     0.583664890  0.350123920  0.427778070
     0.240995330  0.502333530  0.733606220
     0.564964390  0.655798640  0.355916140
     0.347118370  0.110393830  0.651970770
     0.203879780  0.237881720  0.496926340
     0.642021280  0.268016300  0.318270340
     0.682111060  0.374866240  0.537633490
     0.094286340  0.484026490  0.753048460
     0.310781900  0.553289390  0.855618660
     0.439214410  0.721585400  0.312907900
     0.674502950  0.683856190  0.258638120
     0.603746360  0.708229860  0.491224870
     0.340973080  0.650170030  0.593445770

  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) 
   0.45598945  0.26816966  0.48749085
   0.53495894  0.49427604  0.36539184
   0.31116772  0.35758570  0.69888591
   0.25399321  0.61138653  0.60880181
   0.32571695  0.24052874  0.58350218
   0.58366489  0.35012392  0.42777807
   0.24099533  0.50233353  0.73360622
   0.56496439  0.65579864  0.35591614
   0.34711837  0.11039383  0.65197077
   0.20387978  0.23788172  0.49692634
   0.64202128  0.26801630  0.31827034
   0.68211106  0.37486624  0.53763349
   0.09428634  0.48402649  0.75304846
   0.31078190  0.55328939  0.85561866
   0.43921441  0.72158540  0.31290790
   0.67450295  0.68385619  0.25863812
   0.60374636  0.70822986  0.49122487
   0.34097308  0.65017003  0.59344577
 
 position of ions in cartesian coordinates  (Angst):
   4.55989450  2.68169660  4.87490850
   5.34958940  4.94276040  3.65391840
   3.11167720  3.57585700  6.98885910
   2.53993210  6.11386530  6.08801810
   3.25716950  2.40528740  5.83502180
   5.83664890  3.50123920  4.27778070
   2.40995330  5.02333530  7.33606220
   5.64964390  6.55798640  3.55916140
   3.47118370  1.10393830  6.51970770
   2.03879780  2.37881720  4.96926340
   6.42021280  2.68016300  3.18270340
   6.82111060  3.74866240  5.37633490
   0.94286340  4.84026490  7.53048460
   3.10781900  5.53289390  8.55618660
   4.39214410  7.21585400  3.12907900
   6.74502950  6.83856190  2.58638120
   6.03746360  7.08229860  4.91224870
   3.40973080  6.50170030  5.93445770
 


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


 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   218268. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1518. 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         1349
 Maximum index for augmentation-charges         4064 (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) : 0.3654206E+03  (-0.1429508E+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  =       825.69503031
  -Hartree energ DENC   =     -2620.86146267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77224057
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.00830971
  eigenvalues    EBANDS =      -271.90172370
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       365.42059280 eV

  energy without entropy =      365.42890251  energy(sigma->0) =      365.42336270


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




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



 eigenvalue-minimisations  :   853
 total energy-change (2. order) :-0.3630856E+03  (-0.3509180E+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  =       825.69503031
  -Hartree energ DENC   =     -2620.86146267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77224057
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00261538
  eigenvalues    EBANDS =      -634.99828150
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.33496008 eV

  energy without entropy =        2.33234470  energy(sigma->0) =        2.33408829


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




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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.9776003E+02  (-0.9741880E+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  =       825.69503031
  -Hartree energ DENC   =     -2620.86146267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77224057
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02271892
  eigenvalues    EBANDS =      -732.77841703
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.42507190 eV

  energy without entropy =      -95.44779082  energy(sigma->0) =      -95.43264487


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.4786628E+01  (-0.4775336E+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  =       825.69503031
  -Hartree energ DENC   =     -2620.86146267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77224057
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02844730
  eigenvalues    EBANDS =      -737.57077384
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.21170032 eV

  energy without entropy =     -100.24014763  energy(sigma->0) =     -100.22118276


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.9486960E-01  (-0.9483630E-01)
 number of electron      49.9999990 magnetization 
 augmentation part        2.6708389 magnetization 

 Broyden mixing:
  rms(total) = 0.22158E+01    rms(broyden)= 0.22148E+01
  rms(prec ) = 0.27278E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2620.86146267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77224057
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02814866
  eigenvalues    EBANDS =      -737.66534479
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.30656992 eV

  energy without entropy =     -100.33471858  energy(sigma->0) =     -100.31595281


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




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



 eigenvalue-minimisations  :   677
 total energy-change (2. order) : 0.8649764E+01  (-0.3094441E+01)
 number of electron      49.9999994 magnetization 
 augmentation part        2.1075109 magnetization 

 Broyden mixing:
  rms(total) = 0.11677E+01    rms(broyden)= 0.11673E+01
  rms(prec ) = 0.13000E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1640
  1.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2723.87305240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.55188264
  PAW double counting   =      3095.88038260    -3034.28760677
  entropy T*S    EENTRO =         0.02934198
  eigenvalues    EBANDS =      -631.28793539
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.65680584 eV

  energy without entropy =      -91.68614782  energy(sigma->0) =      -91.66658650


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8112535E+00  (-0.1806801E+00)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0195514 magnetization 

 Broyden mixing:
  rms(total) = 0.48423E+00    rms(broyden)= 0.48416E+00
  rms(prec ) = 0.58961E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2574
  1.1427  1.3721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2749.95764559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.64165570
  PAW double counting   =      4710.94160541    -4649.45375886
  entropy T*S    EENTRO =         0.02803485
  eigenvalues    EBANDS =      -606.37562538
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.84555235 eV

  energy without entropy =      -90.87358720  energy(sigma->0) =      -90.85489730


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.3765054E+00  (-0.5443870E-01)
 number of electron      49.9999993 magnetization 
 augmentation part        2.0419418 magnetization 

 Broyden mixing:
  rms(total) = 0.17004E+00    rms(broyden)= 0.17002E+00
  rms(prec ) = 0.22955E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4644
  2.1897  1.1018  1.1018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2764.64922031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.87125603
  PAW double counting   =      5413.56664649    -5352.07635486
  entropy T*S    EENTRO =         0.02505949
  eigenvalues    EBANDS =      -592.53661530
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.46904695 eV

  energy without entropy =      -90.49410644  energy(sigma->0) =      -90.47740012


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8369414E-01  (-0.1310897E-01)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0459812 magnetization 

 Broyden mixing:
  rms(total) = 0.42523E-01    rms(broyden)= 0.42501E-01
  rms(prec ) = 0.83170E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5179
  2.3908  1.1140  1.1140  1.4529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2780.28546494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.89521232
  PAW double counting   =      5713.69685147    -5652.25883369
  entropy T*S    EENTRO =         0.02409162
  eigenvalues    EBANDS =      -577.78739110
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38535281 eV

  energy without entropy =      -90.40944443  energy(sigma->0) =      -90.39338335


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.4027840E-02  (-0.4496766E-02)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0359842 magnetization 

 Broyden mixing:
  rms(total) = 0.32619E-01    rms(broyden)= 0.32604E-01
  rms(prec ) = 0.55170E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5123
  2.1601  2.1601  0.9449  1.1482  1.1482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2788.20172335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.24599897
  PAW double counting   =      5752.96790834    -5691.54553937
  entropy T*S    EENTRO =         0.02355371
  eigenvalues    EBANDS =      -570.20170478
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38132497 eV

  energy without entropy =      -90.40487868  energy(sigma->0) =      -90.38917621


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




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



 eigenvalue-minimisations  :   618
 total energy-change (2. order) :-0.4670253E-02  (-0.1025659E-02)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0412990 magnetization 

 Broyden mixing:
  rms(total) = 0.12471E-01    rms(broyden)= 0.12461E-01
  rms(prec ) = 0.31908E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5223
  2.6398  2.1122  1.0570  1.0570  1.1338  1.1338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2788.90189055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.17244656
  PAW double counting   =      5694.46012555    -5633.00047062
  entropy T*S    EENTRO =         0.02384053
  eigenvalues    EBANDS =      -569.47022821
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38599522 eV

  energy without entropy =      -90.40983575  energy(sigma->0) =      -90.39394207


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




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



 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.1861576E-02  (-0.4979552E-03)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0410764 magnetization 

 Broyden mixing:
  rms(total) = 0.11874E-01    rms(broyden)= 0.11872E-01
  rms(prec ) = 0.23066E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5213
  2.6532  2.6532  1.1663  1.1663  0.9563  1.0269  1.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2791.78313863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.28181090
  PAW double counting   =      5707.16050683    -5645.69949318
  entropy T*S    EENTRO =         0.02355258
  eigenvalues    EBANDS =      -566.70127680
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38785680 eV

  energy without entropy =      -90.41140938  energy(sigma->0) =      -90.39570766


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




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



 eigenvalue-minimisations  :   661
 total energy-change (2. order) :-0.3213277E-02  (-0.2095007E-03)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0404051 magnetization 

 Broyden mixing:
  rms(total) = 0.85970E-02    rms(broyden)= 0.85938E-02
  rms(prec ) = 0.15059E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5957
  3.0342  2.4127  2.0823  0.9388  1.1147  1.1147  1.0342  1.0342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2792.87047194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.27547771
  PAW double counting   =      5688.40144736    -5626.93251359
  entropy T*S    EENTRO =         0.02323156
  eigenvalues    EBANDS =      -565.61842268
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39107008 eV

  energy without entropy =      -90.41430164  energy(sigma->0) =      -90.39881393


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




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



 eigenvalue-minimisations  :   639
 total energy-change (2. order) :-0.2944335E-02  (-0.1168130E-03)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0391083 magnetization 

 Broyden mixing:
  rms(total) = 0.67794E-02    rms(broyden)= 0.67777E-02
  rms(prec ) = 0.10124E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7234
  4.3293  2.6015  2.2088  1.1795  1.1795  1.0695  0.9373  1.0028  1.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2794.21458791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31708590
  PAW double counting   =      5699.85333415    -5638.38410938
  entropy T*S    EENTRO =         0.02315967
  eigenvalues    EBANDS =      -564.31907834
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39401441 eV

  energy without entropy =      -90.41717408  energy(sigma->0) =      -90.40173430


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




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



 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.1614022E-02  (-0.3457715E-04)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0387733 magnetization 

 Broyden mixing:
  rms(total) = 0.31563E-02    rms(broyden)= 0.31550E-02
  rms(prec ) = 0.53305E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7961
  5.2702  2.7071  2.2167  1.5611  1.0656  1.0656  1.1204  1.1204  0.8973  0.9363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2794.69993623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.32180811
  PAW double counting   =      5695.76272852    -5634.29363456
  entropy T*S    EENTRO =         0.02314292
  eigenvalues    EBANDS =      -563.83991872
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39562843 eV

  energy without entropy =      -90.41877135  energy(sigma->0) =      -90.40334274


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




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



 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1562505E-02  (-0.5590745E-04)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0398860 magnetization 

 Broyden mixing:
  rms(total) = 0.36570E-02    rms(broyden)= 0.36538E-02
  rms(prec ) = 0.49959E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7908
  5.5707  2.7114  2.5983  1.5348  1.0461  1.0461  1.0983  1.0983  1.0555  1.0555
  0.8837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2794.67666184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31163339
  PAW double counting   =      5693.43571960    -5631.96485245
  entropy T*S    EENTRO =         0.02325066
  eigenvalues    EBANDS =      -563.85646181
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39719094 eV

  energy without entropy =      -90.42044160  energy(sigma->0) =      -90.40494116


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




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



 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5670151E-03  (-0.1966937E-04)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0395440 magnetization 

 Broyden mixing:
  rms(total) = 0.23864E-02    rms(broyden)= 0.23856E-02
  rms(prec ) = 0.30508E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7362
  5.9625  2.8228  2.4451  1.7157  1.0343  1.0343  1.1299  1.1299  0.9719  0.9719
  0.8081  0.8081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2794.76439414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31462004
  PAW double counting   =      5696.34745017    -5634.87814695
  entropy T*S    EENTRO =         0.02328030
  eigenvalues    EBANDS =      -563.77074889
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39775795 eV

  energy without entropy =      -90.42103825  energy(sigma->0) =      -90.40551805


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.8133957E-04  (-0.3775156E-05)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0395666 magnetization 

 Broyden mixing:
  rms(total) = 0.16769E-02    rms(broyden)= 0.16765E-02
  rms(prec ) = 0.22649E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7887
  6.4639  3.0471  2.6102  1.9632  1.0544  1.0544  1.1460  1.1460  1.1716  0.9250
  0.9073  0.8818  0.8818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2794.73510113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31244940
  PAW double counting   =      5695.96849301    -5634.49895735
  entropy T*S    EENTRO =         0.02325163
  eigenvalues    EBANDS =      -563.79815636
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39783929 eV

  energy without entropy =      -90.42109092  energy(sigma->0) =      -90.40558984


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




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



 eigenvalue-minimisations  :   630
 total energy-change (2. order) :-0.2489763E-03  (-0.4547230E-05)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0394414 magnetization 

 Broyden mixing:
  rms(total) = 0.68982E-03    rms(broyden)= 0.68880E-03
  rms(prec ) = 0.92074E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8400
  6.8300  3.7158  2.6128  2.1901  1.4364  0.9519  0.9519  1.0536  1.0536  1.1424
  1.1424  0.9941  0.9082  0.7773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2794.73083672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31124805
  PAW double counting   =      5696.48968190    -5635.02034466
  entropy T*S    EENTRO =         0.02319561
  eigenvalues    EBANDS =      -563.80121396
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39808827 eV

  energy without entropy =      -90.42128388  energy(sigma->0) =      -90.40582014


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




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



 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.9964811E-04  (-0.1071373E-05)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0394568 magnetization 

 Broyden mixing:
  rms(total) = 0.41891E-03    rms(broyden)= 0.41880E-03
  rms(prec ) = 0.55944E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8786
  7.3486  4.0639  2.6692  2.3552  1.6740  0.9023  0.9023  1.0665  1.0665  1.1672
  1.1672  0.9943  0.9943  0.9037  0.9037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2794.71246011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.30977954
  PAW double counting   =      5696.22514024    -5634.75565711
  entropy T*S    EENTRO =         0.02319002
  eigenvalues    EBANDS =      -563.81836201
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39818792 eV

  energy without entropy =      -90.42137794  energy(sigma->0) =      -90.40591793


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




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



 eigenvalue-minimisations  :   453
 total energy-change (2. order) :-0.5426821E-04  (-0.7146412E-06)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0394499 magnetization 

 Broyden mixing:
  rms(total) = 0.37782E-03    rms(broyden)= 0.37777E-03
  rms(prec ) = 0.49040E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9141
  7.6312  4.4508  2.6861  2.6096  1.9443  0.9598  0.9598  1.0640  1.0640  1.2692
  1.1549  1.1549  1.0503  0.8750  0.8750  0.8766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2794.70396411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.30964798
  PAW double counting   =      5696.24567387    -5634.77621032
  entropy T*S    EENTRO =         0.02318375
  eigenvalues    EBANDS =      -563.82675486
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39824219 eV

  energy without entropy =      -90.42142594  energy(sigma->0) =      -90.40597010


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




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



 eigenvalue-minimisations  :   458
 total energy-change (2. order) :-0.2342990E-04  (-0.3263300E-06)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0394460 magnetization 

 Broyden mixing:
  rms(total) = 0.23219E-03    rms(broyden)= 0.23217E-03
  rms(prec ) = 0.28810E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9300
  7.7168  4.5507  2.6792  2.6792  1.9143  1.9143  0.9399  0.9399  1.0511  1.0511
  1.1517  1.1517  1.1483  1.0884  1.0884  0.8992  0.8454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2794.69626919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.30949619
  PAW double counting   =      5696.07626256    -5634.60677770
  entropy T*S    EENTRO =         0.02318815
  eigenvalues    EBANDS =      -563.83434714
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39826562 eV

  energy without entropy =      -90.42145377  energy(sigma->0) =      -90.40599500


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




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



 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.5817403E-05  (-0.4678958E-06)
 number of electron      49.9999994 magnetization 
 augmentation part        2.0394460 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       825.69503031
  -Hartree energ DENC   =     -2794.69691421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.30951040
  PAW double counting   =      5695.85099865    -5634.38148780
  entropy T*S    EENTRO =         0.02319862
  eigenvalues    EBANDS =      -563.83375861
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39827143 eV

  energy without entropy =      -90.42147006  energy(sigma->0) =      -90.40600431


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




 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 -79.7582       2 -79.7339       3 -79.6291       4 -79.5929       5 -93.1706
       6 -93.1617       7 -92.9448       8 -92.8603       9 -39.7197      10 -39.6705
      11 -39.6601      12 -39.6734      13 -39.5483      14 -39.5120      15 -39.8349
      16 -39.8434      17 -39.8311      18 -44.0073
 
 
 
 E-fermi :  -5.8481     XC(G=0):  -2.6812     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2115      2.00000
      2     -24.0285      2.00000
      3     -23.6833      2.00000
      4     -23.3646      2.00000
      5     -14.1505      2.00000
      6     -13.3305      2.00000
      7     -12.6186      2.00000
      8     -11.6114      2.00000
      9     -10.5697      2.00000
     10      -9.7223      2.00000
     11      -9.4914      2.00000
     12      -9.2449      2.00000
     13      -9.0237      2.00000
     14      -8.6594      2.00000
     15      -8.4476      2.00000
     16      -8.2132      2.00000
     17      -8.0017      2.00000
     18      -7.7086      2.00000
     19      -7.1381      2.00000
     20      -6.8390      2.00000
     21      -6.7459      2.00000
     22      -6.5655      2.00000
     23      -6.3701      2.00140
     24      -6.1661      2.04704
     25      -5.9959      1.94564
     26      -0.1316      0.00000
     27       0.0901      0.00000
     28       0.5108      0.00000
     29       0.6017      0.00000
     30       0.6828      0.00000
     31       1.0800      0.00000
     32       1.4038      0.00000
     33       1.4748      0.00000
     34       1.5524      0.00000
     35       1.7136      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2119      2.00000
      2     -24.0290      2.00000
      3     -23.6839      2.00000
      4     -23.3651      2.00000
      5     -14.1507      2.00000
      6     -13.3309      2.00000
      7     -12.6191      2.00000
      8     -11.6117      2.00000
      9     -10.5694      2.00000
     10      -9.7220      2.00000
     11      -9.4941      2.00000
     12      -9.2452      2.00000
     13      -9.0233      2.00000
     14      -8.6599      2.00000
     15      -8.4480      2.00000
     16      -8.2124      2.00000
     17      -8.0026      2.00000
     18      -7.7096      2.00000
     19      -7.1407      2.00000
     20      -6.8404      2.00000
     21      -6.7463      2.00000
     22      -6.5666      2.00000
     23      -6.3722      2.00133
     24      -6.1595      2.05011
     25      -6.0027      1.96577
     26      -0.0989      0.00000
     27       0.1746      0.00000
     28       0.5553      0.00000
     29       0.6167      0.00000
     30       0.7252      0.00000
     31       0.8637      0.00000
     32       1.2425      0.00000
     33       1.4314      0.00000
     34       1.6105      0.00000
     35       1.7060      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2119      2.00000
      2     -24.0290      2.00000
      3     -23.6839      2.00000
      4     -23.3651      2.00000
      5     -14.1505      2.00000
      6     -13.3308      2.00000
      7     -12.6198      2.00000
      8     -11.6119      2.00000
      9     -10.5675      2.00000
     10      -9.7247      2.00000
     11      -9.4919      2.00000
     12      -9.2457      2.00000
     13      -9.0237      2.00000
     14      -8.6585      2.00000
     15      -8.4482      2.00000
     16      -8.2156      2.00000
     17      -8.0052      2.00000
     18      -7.7074      2.00000
     19      -7.1380      2.00000
     20      -6.8418      2.00000
     21      -6.7489      2.00000
     22      -6.5679      2.00000
     23      -6.3667      2.00151
     24      -6.1671      2.04656
     25      -5.9927      1.93541
     26      -0.1170      0.00000
     27       0.1917      0.00000
     28       0.4939      0.00000
     29       0.5914      0.00000
     30       0.8413      0.00000
     31       0.9882      0.00000
     32       1.0275      0.00000
     33       1.4096      0.00000
     34       1.5485      0.00000
     35       1.6716      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2120      2.00000
      2     -24.0290      2.00000
      3     -23.6839      2.00000
      4     -23.3651      2.00000
      5     -14.1508      2.00000
      6     -13.3306      2.00000
      7     -12.6192      2.00000
      8     -11.6120      2.00000
      9     -10.5697      2.00000
     10      -9.7229      2.00000
     11      -9.4920      2.00000
     12      -9.2468      2.00000
     13      -9.0225      2.00000
     14      -8.6592      2.00000
     15      -8.4483      2.00000
     16      -8.2143      2.00000
     17      -8.0030      2.00000
     18      -7.7088      2.00000
     19      -7.1396      2.00000
     20      -6.8384      2.00000
     21      -6.7465      2.00000
     22      -6.5663      2.00000
     23      -6.3713      2.00136
     24      -6.1673      2.04650
     25      -5.9964      1.94705
     26      -0.1044      0.00000
     27       0.1736      0.00000
     28       0.4921      0.00000
     29       0.5741      0.00000
     30       0.7605      0.00000
     31       0.9975      0.00000
     32       1.1532      0.00000
     33       1.4234      0.00000
     34       1.5411      0.00000
     35       1.6610      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2119      2.00000
      2     -24.0291      2.00000
      3     -23.6838      2.00000
      4     -23.3651      2.00000
      5     -14.1505      2.00000
      6     -13.3307      2.00000
      7     -12.6200      2.00000
      8     -11.6117      2.00000
      9     -10.5669      2.00000
     10      -9.7239      2.00000
     11      -9.4943      2.00000
     12      -9.2455      2.00000
     13      -9.0228      2.00000
     14      -8.6585      2.00000
     15      -8.4482      2.00000
     16      -8.2145      2.00000
     17      -8.0054      2.00000
     18      -7.7076      2.00000
     19      -7.1400      2.00000
     20      -6.8423      2.00000
     21      -6.7484      2.00000
     22      -6.5678      2.00000
     23      -6.3678      2.00147
     24      -6.1599      2.04989
     25      -5.9989      1.95486
     26      -0.0804      0.00000
     27       0.2323      0.00000
     28       0.5254      0.00000
     29       0.6824      0.00000
     30       0.8086      0.00000
     31       0.9420      0.00000
     32       1.1597      0.00000
     33       1.2747      0.00000
     34       1.4559      0.00000
     35       1.5771      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2119      2.00000
      2     -24.0290      2.00000
      3     -23.6839      2.00000
      4     -23.3650      2.00000
      5     -14.1506      2.00000
      6     -13.3304      2.00000
      7     -12.6200      2.00000
      8     -11.6121      2.00000
      9     -10.5670      2.00000
     10      -9.7249      2.00000
     11      -9.4920      2.00000
     12      -9.2472      2.00000
     13      -9.0219      2.00000
     14      -8.6575      2.00000
     15      -8.4486      2.00000
     16      -8.2162      2.00000
     17      -8.0059      2.00000
     18      -7.7070      2.00000
     19      -7.1387      2.00000
     20      -6.8402      2.00000
     21      -6.7487      2.00000
     22      -6.5679      2.00000
     23      -6.3670      2.00150
     24      -6.1677      2.04628
     25      -5.9924      1.93451
     26      -0.0982      0.00000
     27       0.2258      0.00000
     28       0.5552      0.00000
     29       0.6207      0.00000
     30       0.8051      0.00000
     31       0.9788      0.00000
     32       1.1126      0.00000
     33       1.2374      0.00000
     34       1.4867      0.00000
     35       1.6413      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2119      2.00000
      2     -24.0289      2.00000
      3     -23.6838      2.00000
      4     -23.3651      2.00000
      5     -14.1508      2.00000
      6     -13.3306      2.00000
      7     -12.6193      2.00000
      8     -11.6118      2.00000
      9     -10.5691      2.00000
     10      -9.7221      2.00000
     11      -9.4941      2.00000
     12      -9.2465      2.00000
     13      -9.0218      2.00000
     14      -8.6589      2.00000
     15      -8.4483      2.00000
     16      -8.2133      2.00000
     17      -8.0030      2.00000
     18      -7.7090      2.00000
     19      -7.1416      2.00000
     20      -6.8390      2.00000
     21      -6.7463      2.00000
     22      -6.5665      2.00000
     23      -6.3726      2.00132
     24      -6.1596      2.05006
     25      -6.0028      1.96598
     26      -0.0801      0.00000
     27       0.2283      0.00000
     28       0.5771      0.00000
     29       0.6174      0.00000
     30       0.7726      0.00000
     31       0.9861      0.00000
     32       1.2088      0.00000
     33       1.2979      0.00000
     34       1.4147      0.00000
     35       1.6113      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2114      2.00000
      2     -24.0287      2.00000
      3     -23.6835      2.00000
      4     -23.3646      2.00000
      5     -14.1504      2.00000
      6     -13.3302      2.00000
      7     -12.6199      2.00000
      8     -11.6115      2.00000
      9     -10.5663      2.00000
     10      -9.7238      2.00000
     11      -9.4940      2.00000
     12      -9.2465      2.00000
     13      -9.0208      2.00000
     14      -8.6570      2.00000
     15      -8.4481      2.00000
     16      -8.2148      2.00000
     17      -8.0057      2.00000
     18      -7.7066      2.00000
     19      -7.1402      2.00000
     20      -6.8404      2.00000
     21      -6.7479      2.00000
     22      -6.5674      2.00000
     23      -6.3677      2.00148
     24      -6.1596      2.05005
     25      -5.9983      1.95289
     26      -0.0553      0.00000
     27       0.2652      0.00000
     28       0.4993      0.00000
     29       0.6894      0.00000
     30       0.9066      0.00000
     31       1.0702      0.00000
     32       1.1186      0.00000
     33       1.2885      0.00000
     34       1.3559      0.00000
     35       1.5094      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
 13.694 -16.779  -0.028  -0.017  -0.000   0.035   0.021   0.000
-16.779  20.590   0.035   0.022   0.000  -0.044  -0.027  -0.001
 -0.028   0.035 -10.260   0.026  -0.049  12.675  -0.035   0.065
 -0.017   0.022   0.026 -10.275   0.069  -0.035  12.696  -0.092
 -0.000   0.000  -0.049   0.069 -10.347   0.065  -0.092  12.792
  0.035  -0.044  12.675  -0.035   0.065 -15.579   0.047  -0.087
  0.021  -0.027  -0.035  12.696  -0.092   0.047 -15.606   0.124
  0.000  -0.001   0.065  -0.092  12.792  -0.087   0.124 -15.735
 total augmentation occupancy for first ion, spin component:           1
  3.028   0.583   0.096   0.057   0.003   0.038   0.023   0.001
  0.583   0.140   0.089   0.055   0.000   0.017   0.011   0.000
  0.096   0.089   2.278  -0.052   0.099   0.281  -0.035   0.066
  0.057   0.055  -0.052   2.315  -0.141  -0.035   0.303  -0.095
  0.003   0.000   0.099  -0.141   2.452   0.066  -0.095   0.399
  0.038   0.017   0.281  -0.035   0.066   0.039  -0.010   0.019
  0.023   0.011  -0.035   0.303  -0.095  -0.010   0.046  -0.027
  0.001   0.000   0.066  -0.095   0.399   0.019  -0.027   0.074


------------------------ 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      16.26634   819.36116    -9.93454    10.93406  -164.36882  -605.46068
  Hartree   747.46522  1280.88993   766.34927   -23.97414   -93.90412  -425.20315
  E(xc)    -204.05073  -203.53159  -204.26882     0.15994    -0.18231    -0.35215
  Local   -1337.36333 -2660.03581 -1348.61072    23.71072   249.37352  1013.99269
  n-local    16.86024    16.48667    16.04524     0.23998    -0.36264    -0.41321
  augment     6.85087     6.81605     8.02722    -0.62008     0.44991     0.68159
  Kinetic   743.34884   729.52682   761.13541   -10.49654     8.80276    16.51369
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.0895078     -2.9537350     -3.7238942     -0.0460564     -0.1917099     -0.2412113
  in kB       -4.9499394     -4.7324073     -5.9663389     -0.0737904     -0.3071532     -0.3864633
  external PRESSURE =      -5.2162285 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
 -----------------------------------------------------------------------------------------------
   -.309E+02 0.150E+03 0.565E+02   0.307E+02 -.162E+03 -.634E+02   -.157E-01 0.112E+02 0.700E+01   0.347E-03 0.101E-03 0.361E-03
   -.150E+02 -.428E+02 0.122E+03   -.612E+00 0.387E+02 -.133E+03   0.157E+02 0.392E+01 0.106E+02   -.156E-03 -.248E-03 -.246E-03
   0.143E+02 0.721E+02 -.159E+03   -.340E+01 -.774E+02 0.174E+03   -.109E+02 0.505E+01 -.159E+02   -.154E-03 -.203E-03 0.293E-03
   0.111E+03 -.154E+03 0.479E+02   -.146E+03 0.158E+03 -.653E+02   0.344E+02 -.495E+01 0.176E+02   0.513E-03 0.453E-03 0.642E-03
   0.913E+02 0.146E+03 -.101E+01   -.939E+02 -.148E+03 0.780E+00   0.258E+01 0.294E+01 0.249E+00   -.995E-03 -.352E-03 0.930E-03
   -.154E+03 0.641E+02 0.294E+02   0.158E+03 -.652E+02 -.292E+02   -.366E+01 0.117E+01 -.195E+00   0.647E-03 0.186E-02 -.927E-03
   0.865E+02 -.467E+02 -.140E+03   -.879E+02 0.483E+02 0.142E+03   0.126E+01 -.135E+01 -.222E+01   -.315E-04 -.333E-03 0.580E-03
   -.489E+02 -.142E+03 0.440E+02   0.491E+02 0.145E+03 -.441E+02   -.911E-01 -.300E+01 0.197E+00   -.254E-03 -.135E-02 0.150E-03
   0.148E+01 0.456E+02 -.216E+02   -.103E+01 -.484E+02 0.231E+02   -.459E+00 0.280E+01 -.147E+01   -.576E-04 -.106E-03 0.731E-04
   0.436E+02 0.176E+02 0.257E+02   -.461E+02 -.176E+02 -.275E+02   0.255E+01 0.596E-01 0.182E+01   -.829E-04 -.638E-04 0.513E-04
   -.291E+02 0.291E+02 0.347E+02   0.304E+02 -.308E+02 -.370E+02   -.124E+01 0.176E+01 0.235E+01   0.434E-04 0.258E-05 -.294E-04
   -.432E+02 0.113E+01 -.277E+02   0.452E+02 -.634E+00 0.299E+02   -.205E+01 -.496E+00 -.229E+01   0.547E-04 0.154E-04 0.128E-04
   0.478E+02 0.493E+00 -.188E+02   -.508E+02 -.843E+00 0.192E+02   0.312E+01 0.380E+00 -.414E+00   -.691E-04 -.232E-04 0.542E-04
   -.101E+02 -.192E+02 -.444E+02   0.115E+02 0.202E+02 0.469E+02   -.145E+01 -.106E+01 -.255E+01   0.190E-04 0.408E-04 0.412E-04
   0.238E+02 -.294E+02 0.208E+02   -.266E+02 0.308E+02 -.218E+02   0.270E+01 -.139E+01 0.928E+00   -.469E-06 0.309E-04 0.241E-05
   -.304E+02 -.186E+02 0.278E+02   0.327E+02 0.192E+02 -.298E+02   -.229E+01 -.591E+00 0.204E+01   -.890E-06 0.135E-04 -.491E-05
   -.202E+02 -.278E+02 -.254E+02   0.210E+02 0.289E+02 0.281E+02   -.814E+00 -.107E+01 -.271E+01   -.114E-04 0.197E-04 0.281E-04
   -.699E+02 -.580E+02 0.120E+02   0.777E+02 0.617E+02 -.136E+02   -.752E+01 -.355E+01 0.154E+01   0.525E-03 0.274E-03 -.214E-04
 -----------------------------------------------------------------------------------------------
   -.319E+02 -.119E+02 -.166E+02   0.426E-13 0.853E-13 0.101E-12   0.319E+02 0.119E+02 0.166E+02   0.337E-03 0.124E-03 0.199E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55989      2.68170      4.87491        -0.182357     -0.081203      0.084319
      5.34959      4.94276      3.65392         0.066043     -0.180250      0.036997
      3.11168      3.57586      6.98886         0.062978     -0.273828     -0.211177
      2.53993      6.11387      6.08802        -0.287309     -0.285847      0.195418
      3.25717      2.40529      5.83502         0.013449      0.195946      0.016939
      5.83665      3.50124      4.27778         0.123433      0.049179     -0.056839
      2.40995      5.02334      7.33606        -0.081786      0.242285      0.043584
      5.64964      6.55799      3.55916         0.040883      0.029511      0.091163
      3.47118      1.10394      6.51971        -0.002000      0.017069      0.028718
      2.03880      2.37882      4.96926         0.068737      0.010302      0.054239
      6.42021      2.68016      3.18270        -0.010395      0.032049      0.030114
      6.82111      3.74866      5.37633        -0.037356      0.003596     -0.045719
      0.94286      4.84026      7.53048         0.114311      0.030394     -0.025046
      3.10782      5.53289      8.55619        -0.070276     -0.053239     -0.075371
      4.39214      7.21585      3.12908        -0.078390      0.092501     -0.056928
      6.74503      6.83856      2.58638        -0.003309      0.008161      0.013160
      6.03746      7.08230      4.91225        -0.009198     -0.015851     -0.064437
      3.40973      6.50170      5.93446         0.272541      0.179225     -0.059133
 -----------------------------------------------------------------------------------
    total drift:                               -0.011412     -0.009112      0.007769


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.3982714330 eV

  energy  without entropy=      -90.4214700576  energy(sigma->0) =      -90.40600431
 


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




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



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        1.232   2.985   0.004   4.222
    2        1.235   2.973   0.005   4.212
    3        1.237   2.968   0.005   4.211
    4        1.247   2.942   0.011   4.200
    5        0.670   0.950   0.303   1.923
    6        0.669   0.958   0.311   1.938
    7        0.675   0.957   0.295   1.927
    8        0.688   0.982   0.205   1.874
    9        0.152   0.001   0.000   0.153
   10        0.151   0.001   0.000   0.152
   11        0.152   0.001   0.000   0.153
   12        0.151   0.001   0.000   0.152
   13        0.152   0.001   0.000   0.152
   14        0.152   0.001   0.000   0.152
   15        0.151   0.001   0.000   0.152
   16        0.150   0.001   0.000   0.151
   17        0.150   0.001   0.000   0.151
   18        0.156   0.006   0.000   0.163
--------------------------------------------------
tot           9.17   15.73    1.14   26.04
 

 total amount of memory used by VASP MPI-rank0   218268. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1518. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      162.187
                            User time (sec):      161.267
                          System time (sec):        0.920
                         Elapsed time (sec):      162.558
  
                   Maximum memory used (kb):      897580.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       147907
                          Major page faults:            0
                 Voluntary context switches:         4414