iterations/neb0_image02_iter200_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  05:49:25
 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  0.462  0.257  0.491-   6 1.64   5 1.64
   2  0.529  0.488  0.369-   6 1.64   8 1.65
   3  0.316  0.359  0.695-   5 1.64   7 1.65
   4  0.265  0.612  0.602-  18 0.96   7 1.65
   5  0.328  0.240  0.584-   9 1.49  10 1.49   3 1.64   1 1.64
   6  0.585  0.346  0.429-  11 1.48  12 1.49   1 1.64   2 1.64
   7  0.248  0.506  0.728-  13 1.48  14 1.49   3 1.65   4 1.65
   8  0.556  0.651  0.360-  16 1.49  15 1.49  17 1.50   2 1.65
   9  0.340  0.110  0.656-   5 1.49
  10  0.209  0.241  0.495-   5 1.49
  11  0.644  0.268  0.319-   6 1.48
  12  0.684  0.376  0.537-   6 1.49
  13  0.102  0.490  0.744-   7 1.48
  14  0.315  0.555  0.852-   7 1.49
  15  0.430  0.717  0.315-   8 1.49
  16  0.665  0.681  0.263-   8 1.49
  17  0.592  0.704  0.495-   8 1.50
  18  0.340  0.672  0.597-   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)
     0.461856630  0.257250900  0.491276990
     0.528837700  0.488088190  0.368617180
     0.316411820  0.359140660  0.695311930
     0.265461840  0.611702440  0.602327150
     0.327991730  0.239828380  0.584044490
     0.584500480  0.346379500  0.429444460
     0.248317730  0.505912310  0.728246260
     0.555879720  0.650677130  0.359782230
     0.340417010  0.110157350  0.656010240
     0.208879010  0.241047740  0.494696940
     0.643904680  0.267907100  0.318822820
     0.683584150  0.375553610  0.536601250
     0.101832570  0.489986960  0.743655470
     0.314964370  0.555136300  0.851665720
     0.429655320  0.716629230  0.315265980
     0.665059310  0.680855860  0.262730470
     0.592262110  0.703911340  0.495061180
     0.340269980  0.672352970  0.597497320

  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) 
   0.46185663  0.25725090  0.49127699
   0.52883770  0.48808819  0.36861718
   0.31641182  0.35914066  0.69531193
   0.26546184  0.61170244  0.60232715
   0.32799173  0.23982838  0.58404449
   0.58450048  0.34637950  0.42944446
   0.24831773  0.50591231  0.72824626
   0.55587972  0.65067713  0.35978223
   0.34041701  0.11015735  0.65601024
   0.20887901  0.24104774  0.49469694
   0.64390468  0.26790710  0.31882282
   0.68358415  0.37555361  0.53660125
   0.10183257  0.48998696  0.74365547
   0.31496437  0.55513630  0.85166572
   0.42965532  0.71662923  0.31526598
   0.66505931  0.68085586  0.26273047
   0.59226211  0.70391134  0.49506118
   0.34026998  0.67235297  0.59749732
 
 position of ions in cartesian coordinates  (Angst):
   4.61856630  2.57250900  4.91276990
   5.28837700  4.88088190  3.68617180
   3.16411820  3.59140660  6.95311930
   2.65461840  6.11702440  6.02327150
   3.27991730  2.39828380  5.84044490
   5.84500480  3.46379500  4.29444460
   2.48317730  5.05912310  7.28246260
   5.55879720  6.50677130  3.59782230
   3.40417010  1.10157350  6.56010240
   2.08879010  2.41047740  4.94696940
   6.43904680  2.67907100  3.18822820
   6.83584150  3.75553610  5.36601250
   1.01832570  4.89986960  7.43655470
   3.14964370  5.55136300  8.51665720
   4.29655320  7.16629230  3.15265980
   6.65059310  6.80855860  2.62730470
   5.92262110  7.03911340  4.95061180
   3.40269980  6.72352970  5.97497320
 


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


 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   218270. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1520. 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         1350
 Maximum index for augmentation-charges         4068 (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) : 0.3669927E+03  (-0.1429864E+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  =       855.37062505
  -Hartree energ DENC   =     -2649.37605691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.84992880
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00428179
  eigenvalues    EBANDS =      -271.58088779
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       366.99270892 eV

  energy without entropy =      366.98842713  energy(sigma->0) =      366.99128166


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




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



 eigenvalue-minimisations  :   858
 total energy-change (2. order) :-0.3648587E+03  (-0.3528478E+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  =       855.37062505
  -Hartree energ DENC   =     -2649.37605691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.84992880
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00232520
  eigenvalues    EBANDS =      -636.43758591
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.13405422 eV

  energy without entropy =        2.13172901  energy(sigma->0) =        2.13327915


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




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



 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.9778825E+02  (-0.9745683E+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  =       855.37062505
  -Hartree energ DENC   =     -2649.37605691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.84992880
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01999686
  eigenvalues    EBANDS =      -734.24350853
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.65419674 eV

  energy without entropy =      -95.67419360  energy(sigma->0) =      -95.66086236


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.4600849E+01  (-0.4590229E+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  =       855.37062505
  -Hartree energ DENC   =     -2649.37605691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.84992880
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02745917
  eigenvalues    EBANDS =      -738.85181968
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.25504558 eV

  energy without entropy =     -100.28250476  energy(sigma->0) =     -100.26419864


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.8971317E-01  (-0.8967554E-01)
 number of electron      50.0000030 magnetization 
 augmentation part        2.6734175 magnetization 

 Broyden mixing:
  rms(total) = 0.22252E+01    rms(broyden)= 0.22242E+01
  rms(prec ) = 0.27368E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2649.37605691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.84992880
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02706998
  eigenvalues    EBANDS =      -738.94114365
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.34475875 eV

  energy without entropy =     -100.37182873  energy(sigma->0) =     -100.35378208


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




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



 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.8665255E+01  (-0.3095885E+01)
 number of electron      50.0000025 magnetization 
 augmentation part        2.1109883 magnetization 

 Broyden mixing:
  rms(total) = 0.11729E+01    rms(broyden)= 0.11726E+01
  rms(prec ) = 0.13062E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1680
  1.1680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2752.65529436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.63186936
  PAW double counting   =      3108.31748788    -3046.73689660
  entropy T*S    EENTRO =         0.02266786
  eigenvalues    EBANDS =      -632.26511440
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.67950401 eV

  energy without entropy =      -91.70217187  energy(sigma->0) =      -91.68705996


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.8223909E+00  (-0.1834982E+00)
 number of electron      50.0000025 magnetization 
 augmentation part        2.0226079 magnetization 

 Broyden mixing:
  rms(total) = 0.48450E+00    rms(broyden)= 0.48443E+00
  rms(prec ) = 0.59098E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2586
  1.1438  1.3733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2779.08269431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.73705407
  PAW double counting   =      4745.04678524    -4683.57963928
  entropy T*S    EENTRO =         0.02097028
  eigenvalues    EBANDS =      -607.00536537
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.85711314 eV

  energy without entropy =      -90.87808341  energy(sigma->0) =      -90.86410323


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.3820718E+00  (-0.5528240E-01)
 number of electron      50.0000026 magnetization 
 augmentation part        2.0461902 magnetization 

 Broyden mixing:
  rms(total) = 0.16968E+00    rms(broyden)= 0.16967E+00
  rms(prec ) = 0.23072E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4675
  2.2024  1.1001  1.1001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2793.91192808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.96576925
  PAW double counting   =      5453.63048789    -5392.16444041
  entropy T*S    EENTRO =         0.01973911
  eigenvalues    EBANDS =      -593.02044534
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.47504134 eV

  energy without entropy =      -90.49478045  energy(sigma->0) =      -90.48162105


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8662352E-01  (-0.1375398E-01)
 number of electron      50.0000027 magnetization 
 augmentation part        2.0496675 magnetization 

 Broyden mixing:
  rms(total) = 0.42917E-01    rms(broyden)= 0.42894E-01
  rms(prec ) = 0.85381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5353
  2.3953  1.1063  1.1063  1.5331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2810.00059123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.00662126
  PAW double counting   =      5767.20361907    -5705.79370577
  entropy T*S    EENTRO =         0.01916674
  eigenvalues    EBANDS =      -577.82930414
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38841783 eV

  energy without entropy =      -90.40758456  energy(sigma->0) =      -90.39480674


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.5329700E-02  (-0.5028759E-02)
 number of electron      50.0000026 magnetization 
 augmentation part        2.0385891 magnetization 

 Broyden mixing:
  rms(total) = 0.33106E-01    rms(broyden)= 0.33091E-01
  rms(prec ) = 0.54947E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5412
  2.2662  2.2662  0.9221  1.1258  1.1258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2818.96433552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.38664374
  PAW double counting   =      5805.45421803    -5744.05951243
  entropy T*S    EENTRO =         0.01876132
  eigenvalues    EBANDS =      -569.22463951
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38308813 eV

  energy without entropy =      -90.40184945  energy(sigma->0) =      -90.38934190


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




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



 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.3563117E-02  (-0.8047896E-03)
 number of electron      50.0000026 magnetization 
 augmentation part        2.0416752 magnetization 

 Broyden mixing:
  rms(total) = 0.12654E-01    rms(broyden)= 0.12652E-01
  rms(prec ) = 0.31651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5481
  2.6629  1.9702  1.0279  1.1764  1.2257  1.2257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2819.48553875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.31093746
  PAW double counting   =      5748.55830568    -5687.12825777
  entropy T*S    EENTRO =         0.01859123
  eigenvalues    EBANDS =      -568.66646533
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38665124 eV

  energy without entropy =      -90.40524247  energy(sigma->0) =      -90.39284832


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




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



 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.3156821E-02  (-0.7405959E-03)
 number of electron      50.0000027 magnetization 
 augmentation part        2.0457731 magnetization 

 Broyden mixing:
  rms(total) = 0.13972E-01    rms(broyden)= 0.13962E-01
  rms(prec ) = 0.24231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5123
  2.6254  2.6254  0.9637  1.1368  1.1368  1.0489  1.0489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2821.98031472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.38711553
  PAW double counting   =      5749.92048586    -5688.47842143
  entropy T*S    EENTRO =         0.01827525
  eigenvalues    EBANDS =      -566.26272479
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38980806 eV

  energy without entropy =      -90.40808331  energy(sigma->0) =      -90.39589981


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




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



 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2371379E-02  (-0.1999683E-03)
 number of electron      50.0000026 magnetization 
 augmentation part        2.0437373 magnetization 

 Broyden mixing:
  rms(total) = 0.81031E-02    rms(broyden)= 0.81009E-02
  rms(prec ) = 0.15339E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6332
  3.2787  2.5056  2.0368  0.9337  1.0893  1.0893  1.0660  1.0660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2822.91311853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.38106064
  PAW double counting   =      5733.72515473    -5672.28152995
  entropy T*S    EENTRO =         0.01827639
  eigenvalues    EBANDS =      -565.32779896
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39217944 eV

  energy without entropy =      -90.41045584  energy(sigma->0) =      -90.39827157


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




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



 eigenvalue-minimisations  :   621
 total energy-change (2. order) :-0.3276773E-02  (-0.1495336E-03)
 number of electron      50.0000026 magnetization 
 augmentation part        2.0422783 magnetization 

 Broyden mixing:
  rms(total) = 0.71335E-02    rms(broyden)= 0.71307E-02
  rms(prec ) = 0.10482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6942
  4.2866  2.4187  2.4187  1.1502  1.1502  1.0668  0.8903  0.9333  0.9333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2824.44888716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.42172812
  PAW double counting   =      5744.50966754    -5683.06622073
  entropy T*S    EENTRO =         0.01813902
  eigenvalues    EBANDS =      -563.83565926
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39545622 eV

  energy without entropy =      -90.41359524  energy(sigma->0) =      -90.40150256


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.1800009E-02  (-0.3038314E-04)
 number of electron      50.0000026 magnetization 
 augmentation part        2.0414490 magnetization 

 Broyden mixing:
  rms(total) = 0.56589E-02    rms(broyden)= 0.56581E-02
  rms(prec ) = 0.80237E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7654
  5.0879  2.6495  2.3924  1.0573  1.0573  1.3887  1.0837  1.0837  0.9270  0.9270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2824.93479348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.43351619
  PAW double counting   =      5747.05159157    -5685.61015268
  entropy T*S    EENTRO =         0.01807608
  eigenvalues    EBANDS =      -563.36127014
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39725622 eV

  energy without entropy =      -90.41533230  energy(sigma->0) =      -90.40328158


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




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



 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1530427E-02  (-0.1113387E-03)
 number of electron      50.0000026 magnetization 
 augmentation part        2.0437715 magnetization 

 Broyden mixing:
  rms(total) = 0.38994E-02    rms(broyden)= 0.38934E-02
  rms(prec ) = 0.53789E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8351
  5.9275  2.8306  2.5502  1.7747  1.0191  1.0191  1.1229  1.1229  0.9775  0.9775
  0.8642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2824.82677968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41558064
  PAW double counting   =      5740.13250653    -5678.68627624
  entropy T*S    EENTRO =         0.01807077
  eigenvalues    EBANDS =      -563.45766491
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39878665 eV

  energy without entropy =      -90.41685742  energy(sigma->0) =      -90.40481024


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.7071735E-03  (-0.1372153E-04)
 number of electron      50.0000026 magnetization 
 augmentation part        2.0436381 magnetization 

 Broyden mixing:
  rms(total) = 0.31678E-02    rms(broyden)= 0.31676E-02
  rms(prec ) = 0.39693E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8395
  6.2710  2.9893  2.4192  2.1329  1.0379  1.0379  1.1678  1.1678  0.9671  0.9671
  0.9582  0.9582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2824.89146995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41557073
  PAW double counting   =      5742.01223402    -5680.56704000
  entropy T*S    EENTRO =         0.01808938
  eigenvalues    EBANDS =      -563.39265424
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39949382 eV

  energy without entropy =      -90.41758320  energy(sigma->0) =      -90.40552362


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




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



 eigenvalue-minimisations  :   658
 total energy-change (2. order) :-0.3515227E-03  (-0.1099948E-04)
 number of electron      50.0000026 magnetization 
 augmentation part        2.0434601 magnetization 

 Broyden mixing:
  rms(total) = 0.12786E-02    rms(broyden)= 0.12773E-02
  rms(prec ) = 0.16878E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9498
  7.0449  3.5490  2.5096  2.3204  1.6926  1.0612  1.0612  1.1641  1.1641  1.0000
  1.0000  0.8900  0.8900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2824.84212900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41161941
  PAW double counting   =      5743.04012324    -5681.59445133
  entropy T*S    EENTRO =         0.01807655
  eigenvalues    EBANDS =      -563.43886046
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39984535 eV

  energy without entropy =      -90.41792189  energy(sigma->0) =      -90.40587086


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




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



 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.1668933E-03  (-0.5325524E-05)
 number of electron      50.0000026 magnetization 
 augmentation part        2.0428740 magnetization 

 Broyden mixing:
  rms(total) = 0.76171E-03    rms(broyden)= 0.76047E-03
  rms(prec ) = 0.96821E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9387
  7.2610  4.0172  2.6356  2.2853  1.6746  1.0591  1.0591  1.1448  1.1448  1.0944
  1.0944  0.9862  0.8426  0.8426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2824.89649941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41553520
  PAW double counting   =      5745.88536268    -5684.44072108
  entropy T*S    EENTRO =         0.01806965
  eigenvalues    EBANDS =      -563.38753554
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40001224 eV

  energy without entropy =      -90.41808190  energy(sigma->0) =      -90.40603546


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




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



 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.3496644E-04  (-0.4408589E-06)
 number of electron      50.0000026 magnetization 
 augmentation part        2.0428904 magnetization 

 Broyden mixing:
  rms(total) = 0.72392E-03    rms(broyden)= 0.72384E-03
  rms(prec ) = 0.89108E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9609
  7.5855  4.1204  2.4404  2.4404  1.9407  1.5744  1.0774  1.0774  1.1902  1.1902
  1.0776  1.0776  0.9382  0.8414  0.8414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2824.88266070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41474308
  PAW double counting   =      5745.32197497    -5683.87726428
  entropy T*S    EENTRO =         0.01808257
  eigenvalues    EBANDS =      -563.40069910
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40004721 eV

  energy without entropy =      -90.41812978  energy(sigma->0) =      -90.40607473


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




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



 eigenvalue-minimisations  :   409
 total energy-change (2. order) :-0.4163543E-04  (-0.8448532E-06)
 number of electron      50.0000026 magnetization 
 augmentation part        2.0429639 magnetization 

 Broyden mixing:
  rms(total) = 0.44547E-03    rms(broyden)= 0.44534E-03
  rms(prec ) = 0.57231E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9512
  7.6640  4.3406  2.8383  2.8383  2.1086  1.5949  1.0658  1.0658  1.0754  1.0754
  1.0827  1.0827  0.9095  0.8516  0.8127  0.8127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2824.86811136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41430549
  PAW double counting   =      5743.96515854    -5682.52037190
  entropy T*S    EENTRO =         0.01809224
  eigenvalues    EBANDS =      -563.41493808
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40008884 eV

  energy without entropy =      -90.41818108  energy(sigma->0) =      -90.40611959


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




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



 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6907947E-05  (-0.5652178E-06)
 number of electron      50.0000026 magnetization 
 augmentation part        2.0429639 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       855.37062505
  -Hartree energ DENC   =     -2824.86090458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41395936
  PAW double counting   =      5743.72402930    -5682.27909892
  entropy T*S    EENTRO =         0.01808306
  eigenvalues    EBANDS =      -563.42194022
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40009575 eV

  energy without entropy =      -90.41817881  energy(sigma->0) =      -90.40612344


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




 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 -79.6765       2 -79.6913       3 -79.6333       4 -79.6573       5 -93.0578
       6 -93.0858       7 -92.9917       8 -92.8552       9 -39.6094      10 -39.5835
      11 -39.6298      12 -39.6436      13 -39.6100      14 -39.6743      15 -39.7630
      16 -39.8224      17 -39.8566      18 -44.0716
 
 
 
 E-fermi :  -5.7797     XC(G=0):  -2.6687     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2220      2.00000
      2     -24.0136      2.00000
      3     -23.6796      2.00000
      4     -23.3422      2.00000
      5     -14.0857      2.00000
      6     -13.3819      2.00000
      7     -12.6611      2.00000
      8     -11.6326      2.00000
      9     -10.5600      2.00000
     10      -9.7422      2.00000
     11      -9.4532      2.00000
     12      -9.2947      2.00000
     13      -9.0107      2.00000
     14      -8.6151      2.00000
     15      -8.4610      2.00000
     16      -8.1783      2.00000
     17      -7.9265      2.00000
     18      -7.6427      2.00000
     19      -7.1563      2.00000
     20      -6.8187      2.00000
     21      -6.7132      2.00000
     22      -6.5469      2.00000
     23      -6.4676      2.00001
     24      -6.1551      2.02329
     25      -5.9373      1.97381
     26      -0.0792      0.00000
     27       0.0852      0.00000
     28       0.5313      0.00000
     29       0.6078      0.00000
     30       0.7210      0.00000
     31       1.1263      0.00000
     32       1.3981      0.00000
     33       1.5126      0.00000
     34       1.5344      0.00000
     35       1.7170      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2226      2.00000
      2     -24.0142      2.00000
      3     -23.6801      2.00000
      4     -23.3426      2.00000
      5     -14.0859      2.00000
      6     -13.3822      2.00000
      7     -12.6616      2.00000
      8     -11.6329      2.00000
      9     -10.5596      2.00000
     10      -9.7421      2.00000
     11      -9.4557      2.00000
     12      -9.2949      2.00000
     13      -9.0104      2.00000
     14      -8.6157      2.00000
     15      -8.4610      2.00000
     16      -8.1778      2.00000
     17      -7.9273      2.00000
     18      -7.6434      2.00000
     19      -7.1589      2.00000
     20      -6.8200      2.00000
     21      -6.7141      2.00000
     22      -6.5469      2.00000
     23      -6.4711      2.00001
     24      -6.1488      2.02550
     25      -5.9434      1.98933
     26      -0.0276      0.00000
     27       0.1421      0.00000
     28       0.5444      0.00000
     29       0.6475      0.00000
     30       0.7697      0.00000
     31       0.8902      0.00000
     32       1.2678      0.00000
     33       1.4363      0.00000
     34       1.6186      0.00000
     35       1.7187      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2225      2.00000
      2     -24.0142      2.00000
      3     -23.6801      2.00000
      4     -23.3426      2.00000
      5     -14.0855      2.00000
      6     -13.3821      2.00000
      7     -12.6627      2.00000
      8     -11.6331      2.00000
      9     -10.5575      2.00000
     10      -9.7429      2.00000
     11      -9.4539      2.00000
     12      -9.2972      2.00000
     13      -9.0107      2.00000
     14      -8.6148      2.00000
     15      -8.4621      2.00000
     16      -8.1802      2.00000
     17      -7.9296      2.00000
     18      -7.6416      2.00000
     19      -7.1565      2.00000
     20      -6.8191      2.00000
     21      -6.7147      2.00000
     22      -6.5508      2.00000
     23      -6.4662      2.00001
     24      -6.1560      2.02300
     25      -5.9333      1.96291
     26      -0.0606      0.00000
     27       0.1386      0.00000
     28       0.5193      0.00000
     29       0.6248      0.00000
     30       0.8682      0.00000
     31       1.0173      0.00000
     32       1.0729      0.00000
     33       1.4232      0.00000
     34       1.5863      0.00000
     35       1.6851      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2224      2.00000
      2     -24.0142      2.00000
      3     -23.6801      2.00000
      4     -23.3426      2.00000
      5     -14.0860      2.00000
      6     -13.3820      2.00000
      7     -12.6616      2.00000
      8     -11.6332      2.00000
      9     -10.5599      2.00000
     10      -9.7429      2.00000
     11      -9.4539      2.00000
     12      -9.2958      2.00000
     13      -9.0102      2.00000
     14      -8.6150      2.00000
     15      -8.4614      2.00000
     16      -8.1795      2.00000
     17      -7.9275      2.00000
     18      -7.6432      2.00000
     19      -7.1582      2.00000
     20      -6.8171      2.00000
     21      -6.7139      2.00000
     22      -6.5468      2.00000
     23      -6.4701      2.00001
     24      -6.1562      2.02294
     25      -5.9380      1.97561
     26      -0.0291      0.00000
     27       0.1425      0.00000
     28       0.5209      0.00000
     29       0.6087      0.00000
     30       0.7514      0.00000
     31       1.0025      0.00000
     32       1.2042      0.00000
     33       1.4364      0.00000
     34       1.5667      0.00000
     35       1.6720      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2225      2.00000
      2     -24.0141      2.00000
      3     -23.6800      2.00000
      4     -23.3426      2.00000
      5     -14.0855      2.00000
      6     -13.3821      2.00000
      7     -12.6628      2.00000
      8     -11.6330      2.00000
      9     -10.5568      2.00000
     10      -9.7423      2.00000
     11      -9.4561      2.00000
     12      -9.2968      2.00000
     13      -9.0098      2.00000
     14      -8.6148      2.00000
     15      -8.4619      2.00000
     16      -8.1795      2.00000
     17      -7.9299      2.00000
     18      -7.6415      2.00000
     19      -7.1585      2.00000
     20      -6.8194      2.00000
     21      -6.7146      2.00000
     22      -6.5499      2.00000
     23      -6.4687      2.00001
     24      -6.1489      2.02547
     25      -5.9386      1.97722
     26      -0.0158      0.00000
     27       0.1705      0.00000
     28       0.5706      0.00000
     29       0.6875      0.00000
     30       0.8213      0.00000
     31       0.9712      0.00000
     32       1.1627      0.00000
     33       1.3140      0.00000
     34       1.5011      0.00000
     35       1.5956      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2225      2.00000
      2     -24.0140      2.00000
      3     -23.6801      2.00000
      4     -23.3427      2.00000
      5     -14.0856      2.00000
      6     -13.3818      2.00000
      7     -12.6629      2.00000
      8     -11.6333      2.00000
      9     -10.5570      2.00000
     10      -9.7431      2.00000
     11      -9.4541      2.00000
     12      -9.2978      2.00000
     13      -9.0095      2.00000
     14      -8.6140      2.00000
     15      -8.4622      2.00000
     16      -8.1808      2.00000
     17      -7.9301      2.00000
     18      -7.6414      2.00000
     19      -7.1577      2.00000
     20      -6.8167      2.00000
     21      -6.7144      2.00000
     22      -6.5500      2.00000
     23      -6.4682      2.00001
     24      -6.1565      2.02283
     25      -5.9331      1.96235
     26      -0.0323      0.00000
     27       0.1819      0.00000
     28       0.5516      0.00000
     29       0.6553      0.00000
     30       0.8195      0.00000
     31       1.0294      0.00000
     32       1.1274      0.00000
     33       1.2612      0.00000
     34       1.5164      0.00000
     35       1.6608      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2224      2.00000
      2     -24.0141      2.00000
      3     -23.6800      2.00000
      4     -23.3427      2.00000
      5     -14.0860      2.00000
      6     -13.3820      2.00000
      7     -12.6617      2.00000
      8     -11.6331      2.00000
      9     -10.5592      2.00000
     10      -9.7423      2.00000
     11      -9.4559      2.00000
     12      -9.2955      2.00000
     13      -9.0093      2.00000
     14      -8.6147      2.00000
     15      -8.4611      2.00000
     16      -8.1786      2.00000
     17      -7.9276      2.00000
     18      -7.6433      2.00000
     19      -7.1602      2.00000
     20      -6.8177      2.00000
     21      -6.7140      2.00000
     22      -6.5464      2.00000
     23      -6.4728      2.00001
     24      -6.1488      2.02547
     25      -5.9432      1.98878
     26      -0.0025      0.00000
     27       0.1937      0.00000
     28       0.5887      0.00000
     29       0.6563      0.00000
     30       0.7833      0.00000
     31       0.9896      0.00000
     32       1.2152      0.00000
     33       1.3070      0.00000
     34       1.4499      0.00000
     35       1.6345      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2220      2.00000
      2     -24.0138      2.00000
      3     -23.6797      2.00000
      4     -23.3423      2.00000
      5     -14.0854      2.00000
      6     -13.3817      2.00000
      7     -12.6626      2.00000
      8     -11.6328      2.00000
      9     -10.5562      2.00000
     10      -9.7423      2.00000
     11      -9.4559      2.00000
     12      -9.2972      2.00000
     13      -9.0085      2.00000
     14      -8.6135      2.00000
     15      -8.4615      2.00000
     16      -8.1796      2.00000
     17      -7.9299      2.00000
     18      -7.6407      2.00000
     19      -7.1591      2.00000
     20      -6.8165      2.00000
     21      -6.7139      2.00000
     22      -6.5490      2.00000
     23      -6.4703      2.00001
     24      -6.1484      2.02565
     25      -5.9380      1.97574
     26       0.0151      0.00000
     27       0.2093      0.00000
     28       0.5488      0.00000
     29       0.6766      0.00000
     30       0.9189      0.00000
     31       1.0881      0.00000
     32       1.1284      0.00000
     33       1.2982      0.00000
     34       1.3786      0.00000
     35       1.5684      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
 13.679 -16.761  -0.035  -0.015   0.005   0.044   0.019  -0.006
-16.761  20.567   0.045   0.019  -0.007  -0.057  -0.024   0.008
 -0.035   0.045 -10.246   0.025  -0.045  12.656  -0.033   0.061
 -0.015   0.019   0.025 -10.258   0.069  -0.033  12.671  -0.092
  0.005  -0.007  -0.045   0.069 -10.330   0.061  -0.092  12.767
  0.044  -0.057  12.656  -0.033   0.061 -15.552   0.044  -0.082
  0.019  -0.024  -0.033  12.671  -0.092   0.044 -15.572   0.123
 -0.006   0.008   0.061  -0.092  12.767  -0.082   0.123 -15.701
 total augmentation occupancy for first ion, spin component:           1
  3.024   0.580   0.122   0.052  -0.018   0.049   0.021  -0.007
  0.580   0.140   0.114   0.049  -0.016   0.022   0.010  -0.003
  0.122   0.114   2.279  -0.049   0.091   0.284  -0.033   0.062
  0.052   0.049  -0.049   2.313  -0.139  -0.033   0.302  -0.094
 -0.018  -0.016   0.091  -0.139   2.448   0.062  -0.094   0.397
  0.049   0.022   0.284  -0.033   0.062   0.040  -0.010   0.018
  0.021   0.010  -0.033   0.302  -0.094  -0.010   0.046  -0.027
 -0.007  -0.003   0.062  -0.094   0.397   0.018  -0.027   0.073


------------------------ 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     -24.51233   895.33647   -15.45563     0.55332  -156.26337  -602.29069
  Hartree   727.01789  1332.38037   765.47874   -35.21508   -91.94912  -430.86995
  E(xc)    -204.26106  -203.55004  -204.42447     0.18890    -0.17054    -0.30844
  Local   -1282.02357 -2781.11665 -1342.89055    47.78563   240.98368  1019.83405
  n-local    16.73632    16.59129    16.28175     0.24878    -0.21635    -0.36059
  augment     7.22176     6.43760     8.08692    -0.80076     0.36035     0.49422
  Kinetic   749.59374   723.56059   762.54503   -12.71953     7.54644    13.40080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.6942009     -2.8273216     -2.8451548      0.0412629      0.2910990     -0.1006028
  in kB       -4.3165876     -4.5298705     -4.5584426      0.0661105      0.4663923     -0.1611836
  external PRESSURE =      -4.4683002 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
 -----------------------------------------------------------------------------------------------
   -.420E+02 0.164E+03 0.511E+02   0.442E+02 -.178E+03 -.573E+02   -.204E+01 0.145E+02 0.614E+01   -.692E-04 -.213E-03 0.558E-03
   -.127E+02 -.415E+02 0.127E+03   -.366E+01 0.374E+02 -.137E+03   0.164E+02 0.430E+01 0.104E+02   0.978E-03 0.436E-03 -.881E-05
   0.171E+02 0.668E+02 -.162E+03   -.636E+01 -.711E+02 0.178E+03   -.108E+02 0.449E+01 -.158E+02   0.274E-04 -.634E-03 0.279E-03
   0.105E+03 -.143E+03 0.524E+02   -.134E+03 0.138E+03 -.751E+02   0.291E+02 0.457E+01 0.227E+02   -.640E-03 0.631E-03 -.123E-03
   0.970E+02 0.145E+03 -.190E+01   -.997E+02 -.147E+03 0.159E+01   0.271E+01 0.216E+01 0.193E+00   -.104E-02 -.340E-03 0.100E-02
   -.157E+03 0.613E+02 0.313E+02   0.161E+03 -.621E+02 -.314E+02   -.398E+01 0.636E+00 0.178E+00   0.127E-02 0.136E-04 -.615E-04
   0.868E+02 -.483E+02 -.141E+03   -.886E+02 0.501E+02 0.143E+03   0.183E+01 -.181E+01 -.254E+01   -.701E-04 0.488E-03 -.474E-03
   -.480E+02 -.141E+03 0.467E+02   0.483E+02 0.145E+03 -.469E+02   -.420E+00 -.326E+01 0.172E+00   0.112E-03 0.777E-03 -.628E-04
   0.442E+01 0.451E+02 -.227E+02   -.415E+01 -.479E+02 0.243E+02   -.264E+00 0.276E+01 -.153E+01   -.852E-04 -.100E-03 0.904E-04
   0.441E+02 0.167E+02 0.266E+02   -.467E+02 -.167E+02 -.285E+02   0.252E+01 -.205E-01 0.191E+01   -.938E-04 -.597E-04 0.970E-04
   -.300E+02 0.281E+02 0.356E+02   0.313E+02 -.299E+02 -.380E+02   -.129E+01 0.171E+01 0.242E+01   0.102E-03 -.908E-04 -.652E-04
   -.443E+02 -.212E+00 -.271E+02   0.464E+02 0.817E+00 0.294E+02   -.210E+01 -.603E+00 -.227E+01   0.112E-03 -.168E-04 0.741E-04
   0.489E+02 -.547E+00 -.181E+02   -.521E+02 0.171E+00 0.184E+02   0.319E+01 0.322E+00 -.326E+00   -.667E-04 0.107E-04 0.802E-05
   -.935E+01 -.191E+02 -.451E+02   0.108E+02 0.202E+02 0.478E+02   -.142E+01 -.103E+01 -.265E+01   0.663E-05 0.675E-04 0.567E-04
   0.237E+02 -.291E+02 0.221E+02   -.263E+02 0.305E+02 -.230E+02   0.265E+01 -.137E+01 0.940E+00   0.611E-05 0.920E-04 -.403E-05
   -.305E+02 -.192E+02 0.280E+02   0.328E+02 0.198E+02 -.300E+02   -.227E+01 -.637E+00 0.204E+01   0.901E-05 0.788E-04 -.421E-04
   -.208E+02 -.285E+02 -.250E+02   0.216E+02 0.295E+02 0.277E+02   -.772E+00 -.109E+01 -.272E+01   -.499E-05 0.983E-04 0.536E-04
   -.592E+02 -.759E+02 0.195E+01   0.659E+02 0.815E+02 -.253E+01   -.647E+01 -.546E+01 0.635E+00   -.543E-03 -.307E-03 0.622E-04
 -----------------------------------------------------------------------------------------------
   -.266E+02 -.202E+02 -.199E+02   0.142E-13 -.711E-13 -.395E-13   0.266E+02 0.201E+02 0.199E+02   0.148E-04 0.933E-03 0.144E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61857      2.57251      4.91277         0.073453      0.048708     -0.050318
      5.28838      4.88088      3.68617         0.023043      0.155532     -0.045176
      3.16412      3.59141      6.95312        -0.046737      0.211487      0.138611
      2.65462      6.11702      6.02327        -0.239448     -0.109294      0.034525
      3.27992      2.39828      5.84044        -0.016758     -0.184461     -0.111972
      5.84500      3.46379      4.29444        -0.033779     -0.096463      0.030928
      2.48318      5.05912      7.28246         0.067573     -0.037346     -0.110378
      5.55880      6.50677      3.59782        -0.159355     -0.038757     -0.017605
      3.40417      1.10157      6.56010         0.003542      0.033189      0.009806
      2.08879      2.41048      4.94697        -0.027648      0.008477     -0.004942
      6.43905      2.67907      3.18823         0.044454     -0.059712     -0.053261
      6.83584      3.75554      5.36601         0.036427      0.002725      0.057346
      1.01833      4.89987      7.43655        -0.058223     -0.052785      0.030451
      3.14964      5.55136      8.51666         0.013069      0.050156      0.020579
      4.29655      7.16629      3.15266         0.032951     -0.023558     -0.002434
      6.65059      6.80856      2.62730         0.020374     -0.003805      0.033500
      5.92262      7.03911      4.95061         0.022377     -0.008664     -0.011356
      3.40270      6.72353      5.97497         0.244686      0.104573      0.051697
 -----------------------------------------------------------------------------------
    total drift:                                0.003759     -0.008864     -0.001224


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.4000957505 eV

  energy  without entropy=      -90.4181788101  energy(sigma->0) =      -90.40612344
 


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




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



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        1.234   2.982   0.005   4.220
    2        1.235   2.972   0.005   4.212
    3        1.237   2.973   0.005   4.215
    4        1.243   2.952   0.010   4.205
    5        0.671   0.961   0.312   1.944
    6        0.671   0.962   0.312   1.944
    7        0.675   0.960   0.298   1.933
    8        0.687   0.977   0.202   1.866
    9        0.152   0.001   0.000   0.153
   10        0.152   0.001   0.000   0.153
   11        0.153   0.001   0.000   0.154
   12        0.152   0.001   0.000   0.153
   13        0.153   0.001   0.000   0.154
   14        0.152   0.001   0.000   0.153
   15        0.150   0.001   0.000   0.151
   16        0.150   0.001   0.000   0.151
   17        0.150   0.001   0.000   0.151
   18        0.155   0.006   0.000   0.162
--------------------------------------------------
tot           9.17   15.75    1.15   26.07
 

 total amount of memory used by VASP MPI-rank0   218270. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1520. 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):      158.811
                            User time (sec):      157.999
                          System time (sec):        0.812
                         Elapsed time (sec):      158.876
  
                   Maximum memory used (kb):      889540.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       167341
                          Major page faults:            0
                 Voluntary context switches:         2145