./iterations/neb0_image02_iter141_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  03:03:39
 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  0.467  0.244  0.485-   5 1.64   6 1.64
   2  0.533  0.481  0.373-   6 1.64   8 1.65
   3  0.324  0.368  0.679-   5 1.65   7 1.65
   4  0.272  0.624  0.601-  18 0.97   7 1.64
   5  0.329  0.241  0.575-   9 1.49  10 1.49   1 1.64   3 1.65
   6  0.590  0.338  0.430-  11 1.49  12 1.49   2 1.64   1 1.64
   7  0.257  0.513  0.720-  14 1.49  13 1.49   4 1.64   3 1.65
   8  0.542  0.645  0.370-  15 1.48  16 1.50  17 1.50   2 1.65
   9  0.332  0.115  0.655-   5 1.49
  10  0.211  0.245  0.484-   5 1.49
  11  0.656  0.264  0.319-   6 1.49
  12  0.684  0.366  0.543-   6 1.49
  13  0.110  0.493  0.741-   7 1.49
  14  0.328  0.557  0.844-   7 1.49
  15  0.408  0.698  0.336-   8 1.48
  16  0.642  0.688  0.267-   8 1.50
  17  0.585  0.698  0.503-   8 1.50
  18  0.341  0.693  0.605-   4 0.97
 
  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)
     0.466604390  0.244210470  0.485205260
     0.532676370  0.480629630  0.372845430
     0.324473550  0.368043050  0.679156410
     0.272078030  0.624318590  0.600645710
     0.329044580  0.240868340  0.574889350
     0.589802680  0.338049710  0.430452120
     0.256856040  0.512729220  0.720361760
     0.542278540  0.645003850  0.369834890
     0.331574390  0.115384820  0.655134300
     0.211132420  0.245383310  0.483663500
     0.655677180  0.263769260  0.319440160
     0.683983140  0.366349760  0.542830610
     0.110376820  0.493476000  0.740586760
     0.327558550  0.556655690  0.843878210
     0.408019330  0.698409210  0.336289000
     0.642473540  0.687565050  0.267338010
     0.584613640  0.698460210  0.503356490
     0.340862890  0.693211800  0.605150100

  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) 
   0.46660439  0.24421047  0.48520526
   0.53267637  0.48062963  0.37284543
   0.32447355  0.36804305  0.67915641
   0.27207803  0.62431859  0.60064571
   0.32904458  0.24086834  0.57488935
   0.58980268  0.33804971  0.43045212
   0.25685604  0.51272922  0.72036176
   0.54227854  0.64500385  0.36983489
   0.33157439  0.11538482  0.65513430
   0.21113242  0.24538331  0.48366350
   0.65567718  0.26376926  0.31944016
   0.68398314  0.36634976  0.54283061
   0.11037682  0.49347600  0.74058676
   0.32755855  0.55665569  0.84387821
   0.40801933  0.69840921  0.33628900
   0.64247354  0.68756505  0.26733801
   0.58461364  0.69846021  0.50335649
   0.34086289  0.69321180  0.60515010
 
 position of ions in cartesian coordinates  (Angst):
   4.66604390  2.44210470  4.85205260
   5.32676370  4.80629630  3.72845430
   3.24473550  3.68043050  6.79156410
   2.72078030  6.24318590  6.00645710
   3.29044580  2.40868340  5.74889350
   5.89802680  3.38049710  4.30452120
   2.56856040  5.12729220  7.20361760
   5.42278540  6.45003850  3.69834890
   3.31574390  1.15384820  6.55134300
   2.11132420  2.45383310  4.83663500
   6.55677180  2.63769260  3.19440160
   6.83983140  3.66349760  5.42830610
   1.10376820  4.93476000  7.40586760
   3.27558550  5.56655690  8.43878210
   4.08019330  6.98409210  3.36289000
   6.42473540  6.87565050  2.67338010
   5.84613640  6.98460210  5.03356490
   3.40862890  6.93211800  6.05150100
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   18037
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   18184
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   18184
 k-point  4 :   0.0000 0.0000 0.5000  plane waves:   18184
 k-point  5 :   0.5000 0.5000 0.0000  plane waves:   18176
 k-point  6 :   0.0000 0.5000 0.5000  plane waves:   18176
 k-point  7 :   0.5000 0.0000 0.5000  plane waves:   18176
 k-point  8 :   0.5000 0.5000 0.5000  plane waves:   18048

 maximum and minimum number of plane-waves per node :     18184    18037

 maximum number of plane-waves:     18184
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   16   IZMAX=   16
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -16

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    70 to avoid them
 WARNING: aliasing errors must be expected set NGY to    70 to avoid them
 WARNING: aliasing errors must be expected set NGZ to    70 to avoid them

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


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

   base      :      30000. kBytes
   nonlr-proj:       1514. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =100   NGY  =100   NGZ  =100)
  gives a total of  35937 points

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


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


 Maximum index for non-local projection operator         1340
 Maximum index for augmentation-charges         4062 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) : 0.3639179E+03  (-0.1432612E+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  =       877.20102190
  -Hartree energ DENC   =     -2672.20448369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83386244
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.00289352
  eigenvalues    EBANDS =      -273.63439136
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       363.91793376 eV

  energy without entropy =      363.92082728  energy(sigma->0) =      363.91889827


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




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



 eigenvalue-minimisations  :   853
 total energy-change (2. order) :-0.3617618E+03  (-0.3491848E+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  =       877.20102190
  -Hartree energ DENC   =     -2672.20448369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83386244
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00575653
  eigenvalues    EBANDS =      -635.40486255
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.15611262 eV

  energy without entropy =        2.15035609  energy(sigma->0) =        2.15419377


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




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



 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.9778178E+02  (-0.9746214E+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  =       877.20102190
  -Hartree energ DENC   =     -2672.20448369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83386244
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02000724
  eigenvalues    EBANDS =      -733.20089094
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.62566506 eV

  energy without entropy =      -95.64567230  energy(sigma->0) =      -95.63233414


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.4562670E+01  (-0.4552045E+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  =       877.20102190
  -Hartree energ DENC   =     -2672.20448369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83386244
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02624034
  eigenvalues    EBANDS =      -737.76979387
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.18833489 eV

  energy without entropy =     -100.21457523  energy(sigma->0) =     -100.19708167


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.8891131E-01  (-0.8887607E-01)
 number of electron      49.9999921 magnetization 
 augmentation part        2.6705951 magnetization 

 Broyden mixing:
  rms(total) = 0.22183E+01    rms(broyden)= 0.22173E+01
  rms(prec ) = 0.27290E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2672.20448369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83386244
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02585104
  eigenvalues    EBANDS =      -737.85831588
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.27724620 eV

  energy without entropy =     -100.30309724  energy(sigma->0) =     -100.28586321


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.8607626E+01  (-0.3100141E+01)
 number of electron      49.9999931 magnetization 
 augmentation part        2.1084179 magnetization 

 Broyden mixing:
  rms(total) = 0.11672E+01    rms(broyden)= 0.11668E+01
  rms(prec ) = 0.13005E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1665
  1.1665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2775.16435074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.58341084
  PAW double counting   =      3101.18245680    -3039.59312174
  entropy T*S    EENTRO =         0.02201989
  eigenvalues    EBANDS =      -631.53620872
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.66962057 eV

  energy without entropy =      -91.69164046  energy(sigma->0) =      -91.67696053


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.8117015E+00  (-0.1835886E+00)
 number of electron      49.9999933 magnetization 
 augmentation part        2.0210321 magnetization 

 Broyden mixing:
  rms(total) = 0.48344E+00    rms(broyden)= 0.48337E+00
  rms(prec ) = 0.59013E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2595
  1.1434  1.3757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2801.32490548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.66411378
  PAW double counting   =      4721.11467181    -4659.63588170
  entropy T*S    EENTRO =         0.02094630
  eigenvalues    EBANDS =      -606.53303689
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.85791910 eV

  energy without entropy =      -90.87886540  energy(sigma->0) =      -90.86490120


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.3812653E+00  (-0.5571483E-01)
 number of electron      49.9999933 magnetization 
 augmentation part        2.0446149 magnetization 

 Broyden mixing:
  rms(total) = 0.16874E+00    rms(broyden)= 0.16873E+00
  rms(prec ) = 0.23015E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4682
  2.2055  1.0995  1.0995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2816.20982801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.89102046
  PAW double counting   =      5426.90493882    -5365.42634534
  entropy T*S    EENTRO =         0.02022088
  eigenvalues    EBANDS =      -592.49283374
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.47665384 eV

  energy without entropy =      -90.49687472  energy(sigma->0) =      -90.48339413


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.8743562E-01  (-0.1381316E-01)
 number of electron      49.9999933 magnetization 
 augmentation part        2.0479459 magnetization 

 Broyden mixing:
  rms(total) = 0.43317E-01    rms(broyden)= 0.43293E-01
  rms(prec ) = 0.86295E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5202
  2.3747  1.1070  1.1070  1.4923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2832.35624250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.92858655
  PAW double counting   =      5738.10877092    -5676.68652807
  entropy T*S    EENTRO =         0.01994457
  eigenvalues    EBANDS =      -577.23992279
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38921822 eV

  energy without entropy =      -90.40916279  energy(sigma->0) =      -90.39586641


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.5661365E-02  (-0.5007163E-02)
 number of electron      49.9999934 magnetization 
 augmentation part        2.0368396 magnetization 

 Broyden mixing:
  rms(total) = 0.32958E-01    rms(broyden)= 0.32944E-01
  rms(prec ) = 0.55192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5183
  2.2426  2.2426  1.1064  1.1064  0.8935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2841.27285541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.30158796
  PAW double counting   =      5773.21654717    -5711.80893991
  entropy T*S    EENTRO =         0.01957703
  eigenvalues    EBANDS =      -568.67564680
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38355686 eV

  energy without entropy =      -90.40313389  energy(sigma->0) =      -90.39008253


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




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



 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.3284269E-02  (-0.7078475E-03)
 number of electron      49.9999934 magnetization 
 augmentation part        2.0384655 magnetization 

 Broyden mixing:
  rms(total) = 0.15772E-01    rms(broyden)= 0.15771E-01
  rms(prec ) = 0.34611E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5378
  2.6751  1.9430  1.0786  1.0786  1.2256  1.2256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2842.11964710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.25223947
  PAW double counting   =      5724.54988299    -5663.11195285
  entropy T*S    EENTRO =         0.01956474
  eigenvalues    EBANDS =      -567.81310147
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38684113 eV

  energy without entropy =      -90.40640587  energy(sigma->0) =      -90.39336271


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




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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.3428933E-02  (-0.8739981E-03)
 number of electron      49.9999933 magnetization 
 augmentation part        2.0438331 magnetization 

 Broyden mixing:
  rms(total) = 0.14080E-01    rms(broyden)= 0.14068E-01
  rms(prec ) = 0.24685E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5215
  2.6385  2.6385  0.9659  1.1367  1.1367  1.0671  1.0671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2844.47910638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31485904
  PAW double counting   =      5718.55932583    -5657.10499137
  entropy T*S    EENTRO =         0.01944594
  eigenvalues    EBANDS =      -565.53597623
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39027006 eV

  energy without entropy =      -90.40971600  energy(sigma->0) =      -90.39675204


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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2721771E-02  (-0.1983896E-03)
 number of electron      49.9999933 magnetization 
 augmentation part        2.0424042 magnetization 

 Broyden mixing:
  rms(total) = 0.83495E-02    rms(broyden)= 0.83479E-02
  rms(prec ) = 0.15510E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6378
  3.2869  2.5785  2.0250  0.9277  1.0831  1.0831  1.0589  1.0589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2845.42357792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.30025308
  PAW double counting   =      5697.34781276    -5635.89070820
  entropy T*S    EENTRO =         0.01938147
  eigenvalues    EBANDS =      -564.58232612
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39299183 eV

  energy without entropy =      -90.41237330  energy(sigma->0) =      -90.39945232


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




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



 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.2949402E-02  (-0.1376024E-03)
 number of electron      49.9999934 magnetization 
 augmentation part        2.0409369 magnetization 

 Broyden mixing:
  rms(total) = 0.63849E-02    rms(broyden)= 0.63821E-02
  rms(prec ) = 0.99695E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6962
  4.3161  2.4008  2.4008  1.1317  1.1317  1.0482  0.8979  0.9691  0.9691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2846.90410908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.33942419
  PAW double counting   =      5709.17260576    -5647.71638790
  entropy T*S    EENTRO =         0.01928510
  eigenvalues    EBANDS =      -563.14293239
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39594123 eV

  energy without entropy =      -90.41522633  energy(sigma->0) =      -90.40236960


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




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



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.2203351E-02  (-0.4145781E-04)
 number of electron      49.9999934 magnetization 
 augmentation part        2.0398707 magnetization 

 Broyden mixing:
  rms(total) = 0.48420E-02    rms(broyden)= 0.48408E-02
  rms(prec ) = 0.71306E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7634
  5.1022  2.6423  2.3786  1.4469  1.0393  1.0393  1.0639  1.0639  0.9289  0.9289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2847.49217244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.35579510
  PAW double counting   =      5714.88008713    -5653.42690193
  entropy T*S    EENTRO =         0.01926484
  eigenvalues    EBANDS =      -562.57039038
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39814458 eV

  energy without entropy =      -90.41740942  energy(sigma->0) =      -90.40456620


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




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



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.1467164E-02  (-0.7388218E-04)
 number of electron      49.9999934 magnetization 
 augmentation part        2.0418258 magnetization 

 Broyden mixing:
  rms(total) = 0.31634E-02    rms(broyden)= 0.31590E-02
  rms(prec ) = 0.45349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8726
  5.9456  2.9746  2.6453  1.7910  1.0059  1.0059  1.1367  1.1367  1.1390  0.9365
  0.8809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2847.42043922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.34003341
  PAW double counting   =      5709.26417749    -5647.80643715
  entropy T*S    EENTRO =         0.01926043
  eigenvalues    EBANDS =      -562.63237981
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39961175 eV

  energy without entropy =      -90.41887218  energy(sigma->0) =      -90.40603189


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




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



 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.8738485E-03  (-0.1353816E-04)
 number of electron      49.9999934 magnetization 
 augmentation part        2.0419447 magnetization 

 Broyden mixing:
  rms(total) = 0.25319E-02    rms(broyden)= 0.25316E-02
  rms(prec ) = 0.31992E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8644
  6.4902  3.0682  2.4774  2.1446  1.0152  1.0152  1.1311  1.1311  0.8935  0.9910
  1.0077  1.0077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2847.48103175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.33900309
  PAW double counting   =      5711.04536999    -5649.58769165
  entropy T*S    EENTRO =         0.01925886
  eigenvalues    EBANDS =      -562.57156724
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40048560 eV

  energy without entropy =      -90.41974446  energy(sigma->0) =      -90.40690522


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.2144978E-03  (-0.6705719E-05)
 number of electron      49.9999934 magnetization 
 augmentation part        2.0416873 magnetization 

 Broyden mixing:
  rms(total) = 0.10755E-02    rms(broyden)= 0.10745E-02
  rms(prec ) = 0.14451E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8838
  6.6761  3.2153  2.3545  2.3545  1.0406  1.0406  1.4375  1.2180  1.2180  1.0783
  1.0783  0.8889  0.8889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2847.44087861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.33631165
  PAW double counting   =      5711.20018376    -5649.74244571
  entropy T*S    EENTRO =         0.01925039
  eigenvalues    EBANDS =      -562.60929467
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40070009 eV

  energy without entropy =      -90.41995048  energy(sigma->0) =      -90.40711689


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




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



 eigenvalue-minimisations  :   629
 total energy-change (2. order) :-0.1832294E-03  (-0.4033532E-05)
 number of electron      49.9999934 magnetization 
 augmentation part        2.0412243 magnetization 

 Broyden mixing:
  rms(total) = 0.60849E-03    rms(broyden)= 0.60748E-03
  rms(prec ) = 0.82392E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9162
  7.1760  3.9682  2.5690  2.4022  1.6803  1.0228  1.0228  1.1128  1.1128  1.0683
  1.0683  0.9352  0.8442  0.8442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2847.46175798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.33812142
  PAW double counting   =      5712.94092087    -5651.48378210
  entropy T*S    EENTRO =         0.01922774
  eigenvalues    EBANDS =      -562.58978636
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40088332 eV

  energy without entropy =      -90.42011107  energy(sigma->0) =      -90.40729257


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




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



 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3855867E-04  (-0.3725429E-06)
 number of electron      49.9999934 magnetization 
 augmentation part        2.0412423 magnetization 

 Broyden mixing:
  rms(total) = 0.55978E-03    rms(broyden)= 0.55973E-03
  rms(prec ) = 0.69679E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9185
  7.4720  4.1125  2.6000  2.2544  2.0056  1.0936  1.0936  1.0491  1.0491  1.1443
  1.1443  0.9294  0.9294  0.9503  0.9503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2847.45538083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.33767558
  PAW double counting   =      5712.93328883    -5651.47603540
  entropy T*S    EENTRO =         0.01923489
  eigenvalues    EBANDS =      -562.59587806
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40092188 eV

  energy without entropy =      -90.42015677  energy(sigma->0) =      -90.40733351


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




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



 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2988109E-04  (-0.8631555E-06)
 number of electron      49.9999934 magnetization 
 augmentation part        2.0412038 magnetization 

 Broyden mixing:
  rms(total) = 0.71155E-03    rms(broyden)= 0.71136E-03
  rms(prec ) = 0.88959E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8929
  7.6446  4.2175  2.6381  2.0715  2.0715  1.5645  1.0141  1.0141  1.0524  1.0524
  1.0675  1.0675  1.0341  1.0341  0.8713  0.8713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2847.46182539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.33839718
  PAW double counting   =      5712.70148090    -5651.24449994
  entropy T*S    EENTRO =         0.01924587
  eigenvalues    EBANDS =      -562.58992348
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40095176 eV

  energy without entropy =      -90.42019763  energy(sigma->0) =      -90.40736705


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




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



 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1818370E-04  (-0.4131703E-06)
 number of electron      49.9999934 magnetization 
 augmentation part        2.0412700 magnetization 

 Broyden mixing:
  rms(total) = 0.35180E-03    rms(broyden)= 0.35173E-03
  rms(prec ) = 0.44919E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9251
  7.7291  4.5495  2.8211  2.8211  2.2410  1.6973  0.9883  0.9883  1.0385  1.0385
  1.0770  1.0770  1.0267  1.0267  0.8970  0.8550  0.8550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2847.44618383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.33752859
  PAW double counting   =      5711.80266572    -5650.34548206
  entropy T*S    EENTRO =         0.01924324
  eigenvalues    EBANDS =      -562.60491471
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40096995 eV

  energy without entropy =      -90.42021319  energy(sigma->0) =      -90.40738436


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




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



 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.8446367E-05  (-0.7051018E-06)
 number of electron      49.9999934 magnetization 
 augmentation part        2.0412700 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       877.20102190
  -Hartree energ DENC   =     -2847.43519725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.33696982
  PAW double counting   =      5711.41662177    -5649.95927650
  entropy T*S    EENTRO =         0.01923960
  eigenvalues    EBANDS =      -562.61550893
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40097839 eV

  energy without entropy =      -90.42021799  energy(sigma->0) =      -90.40739159


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




 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 -79.6720       2 -79.6695       3 -79.6040       4 -79.6891       5 -93.1115
       6 -93.1026       7 -92.9731       8 -92.7994       9 -39.6519      10 -39.6476
      11 -39.6273      12 -39.6026      13 -39.5395      14 -39.6096      15 -39.7535
      16 -39.7135      17 -39.8189      18 -43.9814
 
 
 
 E-fermi :  -5.7712     XC(G=0):  -2.6607     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2120      2.00000
      2     -24.0119      2.00000
      3     -23.6386      2.00000
      4     -23.3112      2.00000
      5     -14.0514      2.00000
      6     -13.3877      2.00000
      7     -12.6369      2.00000
      8     -11.5828      2.00000
      9     -10.5357      2.00000
     10      -9.7696      2.00000
     11      -9.4282      2.00000
     12      -9.3081      2.00000
     13      -8.9696      2.00000
     14      -8.5854      2.00000
     15      -8.4634      2.00000
     16      -8.1963      2.00000
     17      -7.8825      2.00000
     18      -7.6218      2.00000
     19      -7.1074      2.00000
     20      -6.8653      2.00000
     21      -6.7508      2.00000
     22      -6.5018      2.00000
     23      -6.4183      2.00005
     24      -6.1319      2.02859
     25      -5.9270      1.96910
     26      -0.0304      0.00000
     27       0.0668      0.00000
     28       0.5438      0.00000
     29       0.6223      0.00000
     30       0.7103      0.00000
     31       1.1378      0.00000
     32       1.3940      0.00000
     33       1.5169      0.00000
     34       1.5738      0.00000
     35       1.7274      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2126      2.00000
      2     -24.0124      2.00000
      3     -23.6389      2.00000
      4     -23.3118      2.00000
      5     -14.0516      2.00000
      6     -13.3880      2.00000
      7     -12.6374      2.00000
      8     -11.5832      2.00000
      9     -10.5351      2.00000
     10      -9.7696      2.00000
     11      -9.4307      2.00000
     12      -9.3085      2.00000
     13      -8.9694      2.00000
     14      -8.5860      2.00000
     15      -8.4632      2.00000
     16      -8.1961      2.00000
     17      -7.8834      2.00000
     18      -7.6223      2.00000
     19      -7.1101      2.00000
     20      -6.8664      2.00000
     21      -6.7519      2.00000
     22      -6.5023      2.00000
     23      -6.4207      2.00004
     24      -6.1258      2.03096
     25      -5.9329      1.98451
     26       0.0713      0.00000
     27       0.0860      0.00000
     28       0.5373      0.00000
     29       0.6621      0.00000
     30       0.7591      0.00000
     31       0.9040      0.00000
     32       1.2833      0.00000
     33       1.4373      0.00000
     34       1.6579      0.00000
     35       1.7367      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2126      2.00000
      2     -24.0123      2.00000
      3     -23.6390      2.00000
      4     -23.3118      2.00000
      5     -14.0511      2.00000
      6     -13.3877      2.00000
      7     -12.6390      2.00000
      8     -11.5835      2.00000
      9     -10.5327      2.00000
     10      -9.7697      2.00000
     11      -9.4286      2.00000
     12      -9.3116      2.00000
     13      -8.9694      2.00000
     14      -8.5849      2.00000
     15      -8.4661      2.00000
     16      -8.1983      2.00000
     17      -7.8849      2.00000
     18      -7.6211      2.00000
     19      -7.1077      2.00000
     20      -6.8652      2.00000
     21      -6.7495      2.00000
     22      -6.5072      2.00000
     23      -6.4164      2.00005
     24      -6.1324      2.02840
     25      -5.9225      1.95606
     26      -0.0163      0.00000
     27       0.0925      0.00000
     28       0.5078      0.00000
     29       0.6317      0.00000
     30       0.9294      0.00000
     31       1.0024      0.00000
     32       1.0812      0.00000
     33       1.4980      0.00000
     34       1.5924      0.00000
     35       1.6677      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2125      2.00000
      2     -24.0124      2.00000
      3     -23.6389      2.00000
      4     -23.3117      2.00000
      5     -14.0517      2.00000
      6     -13.3878      2.00000
      7     -12.6374      2.00000
      8     -11.5835      2.00000
      9     -10.5355      2.00000
     10      -9.7703      2.00000
     11      -9.4293      2.00000
     12      -9.3088      2.00000
     13      -8.9694      2.00000
     14      -8.5852      2.00000
     15      -8.4639      2.00000
     16      -8.1969      2.00000
     17      -7.8834      2.00000
     18      -7.6227      2.00000
     19      -7.1098      2.00000
     20      -6.8634      2.00000
     21      -6.7515      2.00000
     22      -6.5025      2.00000
     23      -6.4200      2.00004
     24      -6.1327      2.02830
     25      -5.9282      1.97225
     26       0.0598      0.00000
     27       0.0958      0.00000
     28       0.5063      0.00000
     29       0.6456      0.00000
     30       0.7321      0.00000
     31       1.0251      0.00000
     32       1.2089      0.00000
     33       1.4841      0.00000
     34       1.6337      0.00000
     35       1.6386      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2125      2.00000
      2     -24.0124      2.00000
      3     -23.6390      2.00000
      4     -23.3116      2.00000
      5     -14.0511      2.00000
      6     -13.3877      2.00000
      7     -12.6391      2.00000
      8     -11.5833      2.00000
      9     -10.5319      2.00000
     10      -9.7693      2.00000
     11      -9.4307      2.00000
     12      -9.3113      2.00000
     13      -8.9688      2.00000
     14      -8.5850      2.00000
     15      -8.4655      2.00000
     16      -8.1976      2.00000
     17      -7.8852      2.00000
     18      -7.6207      2.00000
     19      -7.1095      2.00000
     20      -6.8658      2.00000
     21      -6.7495      2.00000
     22      -6.5072      2.00000
     23      -6.4182      2.00005
     24      -6.1255      2.03109
     25      -5.9275      1.97040
     26       0.0473      0.00000
     27       0.1172      0.00000
     28       0.5649      0.00000
     29       0.6891      0.00000
     30       0.8183      0.00000
     31       1.0174      0.00000
     32       1.1692      0.00000
     33       1.3056      0.00000
     34       1.5087      0.00000
     35       1.6156      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2125      2.00000
      2     -24.0123      2.00000
      3     -23.6389      2.00000
      4     -23.3118      2.00000
      5     -14.0511      2.00000
      6     -13.3876      2.00000
      7     -12.6392      2.00000
      8     -11.5837      2.00000
      9     -10.5322      2.00000
     10      -9.7701      2.00000
     11      -9.4291      2.00000
     12      -9.3118      2.00000
     13      -8.9686      2.00000
     14      -8.5844      2.00000
     15      -8.4661      2.00000
     16      -8.1983      2.00000
     17      -7.8853      2.00000
     18      -7.6210      2.00000
     19      -7.1092      2.00000
     20      -6.8628      2.00000
     21      -6.7490      2.00000
     22      -6.5075      2.00000
     23      -6.4177      2.00005
     24      -6.1326      2.02833
     25      -5.9226      1.95636
     26       0.0369      0.00000
     27       0.1289      0.00000
     28       0.5163      0.00000
     29       0.6788      0.00000
     30       0.8181      0.00000
     31       1.0346      0.00000
     32       1.1581      0.00000
     33       1.3186      0.00000
     34       1.5204      0.00000
     35       1.6691      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2125      2.00000
      2     -24.0123      2.00000
      3     -23.6388      2.00000
      4     -23.3119      2.00000
      5     -14.0516      2.00000
      6     -13.3879      2.00000
      7     -12.6375      2.00000
      8     -11.5834      2.00000
      9     -10.5347      2.00000
     10      -9.7699      2.00000
     11      -9.4311      2.00000
     12      -9.3085      2.00000
     13      -8.9687      2.00000
     14      -8.5851      2.00000
     15      -8.4631      2.00000
     16      -8.1962      2.00000
     17      -7.8838      2.00000
     18      -7.6227      2.00000
     19      -7.1118      2.00000
     20      -6.8640      2.00000
     21      -6.7516      2.00000
     22      -6.5028      2.00000
     23      -6.4216      2.00004
     24      -6.1259      2.03095
     25      -5.9328      1.98430
     26       0.0831      0.00000
     27       0.1588      0.00000
     28       0.5871      0.00000
     29       0.6566      0.00000
     30       0.7972      0.00000
     31       0.9707      0.00000
     32       1.2421      0.00000
     33       1.3143      0.00000
     34       1.4495      0.00000
     35       1.6504      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2121      2.00000
      2     -24.0120      2.00000
      3     -23.6385      2.00000
      4     -23.3114      2.00000
      5     -14.0510      2.00000
      6     -13.3874      2.00000
      7     -12.6390      2.00000
      8     -11.5832      2.00000
      9     -10.5312      2.00000
     10      -9.7694      2.00000
     11      -9.4308      2.00000
     12      -9.3112      2.00000
     13      -8.9677      2.00000
     14      -8.5838      2.00000
     15      -8.4651      2.00000
     16      -8.1972      2.00000
     17      -7.8853      2.00000
     18      -7.6203      2.00000
     19      -7.1106      2.00000
     20      -6.8629      2.00000
     21      -6.7484      2.00000
     22      -6.5074      2.00000
     23      -6.4186      2.00005
     24      -6.1250      2.03129
     25      -5.9269      1.96872
     26       0.1006      0.00000
     27       0.1426      0.00000
     28       0.5566      0.00000
     29       0.6518      0.00000
     30       0.9160      0.00000
     31       1.1024      0.00000
     32       1.1555      0.00000
     33       1.3045      0.00000
     34       1.4498      0.00000
     35       1.5967      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
 13.677 -16.758  -0.043  -0.017   0.007   0.054   0.021  -0.009
-16.758  20.563   0.055   0.021  -0.009  -0.069  -0.027   0.011
 -0.043   0.055 -10.249   0.019  -0.041  12.660  -0.025   0.054
 -0.017   0.021   0.019 -10.253   0.065  -0.025  12.666  -0.087
  0.007  -0.009  -0.041   0.065 -10.334   0.054  -0.087  12.774
  0.054  -0.069  12.660  -0.025   0.054 -15.557   0.033  -0.073
  0.021  -0.027  -0.025  12.666  -0.087   0.033 -15.565   0.117
 -0.009   0.011   0.054  -0.087  12.774  -0.073   0.117 -15.710
 total augmentation occupancy for first ion, spin component:           1
  3.012   0.573   0.150   0.057  -0.024   0.060   0.023  -0.010
  0.573   0.140   0.140   0.053  -0.022   0.027   0.011  -0.004
  0.150   0.140   2.277  -0.036   0.081   0.285  -0.025   0.056
  0.057   0.053  -0.036   2.297  -0.130  -0.025   0.293  -0.089
 -0.024  -0.022   0.081  -0.130   2.444   0.056  -0.090   0.401
  0.060   0.027   0.285  -0.025   0.056   0.040  -0.007   0.016
  0.023   0.011  -0.025   0.293  -0.090  -0.007   0.043  -0.025
 -0.010  -0.004   0.056  -0.089   0.401   0.016  -0.025   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     -31.47375   994.75689   -86.08422   -29.09067  -105.60800  -592.42337
  Hartree   724.60836  1404.50092   718.34925   -50.26538   -63.36086  -431.44563
  E(xc)    -204.19330  -203.35973  -204.35833     0.15153    -0.07231    -0.27673
  Local   -1275.54681 -2947.83670 -1227.11485    90.60975   165.24897  1013.44882
  n-local    17.02312    16.61600    15.84669     0.40824    -0.52151    -0.29897
  augment     7.36954     6.19798     8.20819    -0.75858     0.19581     0.35251
  Kinetic   751.23616   718.29315   764.63286   -11.20631     3.74527    10.61372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.4436189     -3.2984273     -2.9873516     -0.1514093     -0.3726309     -0.0296555
  in kB       -5.5172881     -5.2846655     -4.7862670     -0.2425845     -0.5970208     -0.0475134
  external PRESSURE =      -5.1960735 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
 -----------------------------------------------------------------------------------------------
   -.421E+02 0.179E+03 0.538E+02   0.450E+02 -.197E+03 -.606E+02   -.285E+01 0.177E+02 0.678E+01   -.145E-03 -.936E-04 0.393E-03
   -.280E+02 -.402E+02 0.130E+03   0.147E+02 0.356E+02 -.141E+03   0.133E+02 0.453E+01 0.110E+02   0.904E-03 0.349E-03 0.242E-03
   0.168E+02 0.589E+02 -.151E+03   -.463E+01 -.619E+02 0.163E+03   -.122E+02 0.299E+01 -.128E+02   -.354E-03 -.317E-03 0.287E-04
   0.104E+03 -.143E+03 0.484E+02   -.130E+03 0.137E+03 -.741E+02   0.261E+02 0.594E+01 0.255E+02   -.526E-03 0.409E-03 0.235E-03
   0.107E+03 0.138E+03 -.464E+01   -.110E+03 -.141E+03 0.446E+01   0.268E+01 0.229E+01 0.290E+00   -.747E-03 -.542E-03 0.323E-03
   -.161E+03 0.606E+02 0.305E+02   0.165E+03 -.611E+02 -.302E+02   -.374E+01 0.517E+00 -.247E+00   0.113E-02 -.800E-03 0.323E-03
   0.868E+02 -.417E+02 -.144E+03   -.883E+02 0.435E+02 0.147E+03   0.141E+01 -.208E+01 -.252E+01   -.303E-03 0.800E-03 -.170E-03
   -.405E+02 -.144E+03 0.472E+02   0.404E+02 0.147E+03 -.475E+02   0.155E+00 -.333E+01 0.256E+00   0.854E-04 0.151E-02 -.294E-05
   0.796E+01 0.435E+02 -.251E+02   -.791E+01 -.461E+02 0.268E+02   -.577E-01 0.266E+01 -.171E+01   -.761E-04 -.575E-04 0.208E-04
   0.443E+02 0.151E+02 0.270E+02   -.468E+02 -.150E+02 -.289E+02   0.248E+01 -.931E-01 0.193E+01   -.312E-04 -.510E-04 0.907E-04
   -.316E+02 0.264E+02 0.352E+02   0.330E+02 -.279E+02 -.375E+02   -.140E+01 0.159E+01 0.237E+01   0.717E-04 -.668E-04 -.118E-04
   -.438E+02 0.741E-01 -.286E+02   0.458E+02 0.481E+00 0.309E+02   -.197E+01 -.586E+00 -.236E+01   0.777E-04 -.224E-04 0.346E-04
   0.484E+02 0.379E+00 -.193E+02   -.515E+02 -.776E+00 0.197E+02   0.311E+01 0.390E+00 -.431E+00   -.266E-05 0.279E-04 0.948E-05
   -.107E+02 -.172E+02 -.461E+02   0.122E+02 0.181E+02 0.487E+02   -.149E+01 -.898E+00 -.262E+01   -.338E-04 0.555E-04 0.150E-04
   0.263E+02 -.278E+02 0.227E+02   -.292E+02 0.290E+02 -.235E+02   0.290E+01 -.111E+01 0.719E+00   0.488E-04 0.787E-04 0.199E-04
   -.281E+02 -.219E+02 0.295E+02   0.301E+02 0.228E+02 -.315E+02   -.207E+01 -.877E+00 0.212E+01   -.246E-04 0.731E-04 0.963E-05
   -.228E+02 -.286E+02 -.244E+02   0.237E+02 0.296E+02 0.271E+02   -.903E+00 -.109E+01 -.267E+01   -.217E-04 0.752E-04 -.153E-04
   -.526E+02 -.813E+02 -.736E+01   0.581E+02 0.870E+02 0.756E+01   -.567E+01 -.590E+01 -.171E+00   -.378E-03 -.268E-03 0.149E-04
 -----------------------------------------------------------------------------------------------
   -.198E+02 -.226E+02 -.255E+02   0.213E-13 -.284E-13 -.560E-13   0.198E+02 0.227E+02 0.255E+02   -.331E-03 0.116E-02 0.156E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66604      2.44210      4.85205         0.006429      0.043965     -0.041063
      5.32676      4.80630      3.72845         0.031225     -0.032880     -0.012797
      3.24474      3.68043      6.79156        -0.044033     -0.008003     -0.080436
      2.72078      6.24319      6.00646         0.137907      0.410472     -0.188273
      3.29045      2.40868      5.74889         0.011139      0.074939      0.112855
      5.89803      3.38050      4.30452         0.032771     -0.018876      0.022141
      2.56856      5.12729      7.20362        -0.040116     -0.277000      0.228811
      5.42279      6.45004      3.69835         0.093300     -0.054834     -0.065801
      3.31574      1.15385      6.55134        -0.005775      0.031378     -0.032142
      2.11132      2.45383      4.83663         0.028374     -0.003661      0.004694
      6.55677      2.63769      3.19440        -0.039359      0.026588      0.055438
      6.83983      3.66350      5.42831        -0.007266     -0.031522     -0.023257
      1.10377      4.93476      7.40587         0.090525     -0.008129     -0.018694
      3.27559      5.56656      8.43878        -0.031326      0.041580      0.004446
      4.08019      6.98409      3.36289        -0.061201      0.073171     -0.046803
      6.42474      6.87565      2.67338        -0.043084      0.006334      0.047045
      5.84614      6.98460      5.03356        -0.020965     -0.027052      0.002494
      3.40863      6.93212      6.05150        -0.138544     -0.246471      0.031342
 -----------------------------------------------------------------------------------
    total drift:                                0.007398      0.009647      0.000522


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.4009783931 eV

  energy  without entropy=      -90.4202179899  energy(sigma->0) =      -90.40739159
 


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




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



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        1.236   2.974   0.005   4.215
    2        1.233   2.976   0.005   4.214
    3        1.236   2.972   0.005   4.212
    4        1.243   2.951   0.010   4.204
    5        0.671   0.954   0.305   1.930
    6        0.670   0.956   0.307   1.933
    7        0.674   0.962   0.302   1.938
    8        0.687   0.979   0.204   1.869
    9        0.152   0.001   0.000   0.153
   10        0.152   0.001   0.000   0.152
   11        0.152   0.001   0.000   0.153
   12        0.152   0.001   0.000   0.152
   13        0.152   0.001   0.000   0.152
   14        0.152   0.001   0.000   0.153
   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        0.152   0.006   0.000   0.158
--------------------------------------------------
tot           9.16   15.73    1.14   26.04
 

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

   base      :      30000. kBytes
   nonlr-proj:       1514. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      161.159
                            User time (sec):      160.267
                          System time (sec):        0.892
                         Elapsed time (sec):      161.310
  
                   Maximum memory used (kb):      887372.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       168849
                          Major page faults:            0
                 Voluntary context switches:         3774