./iterations/neb0_image02_iter290_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  10:02:23
 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  0.453  0.268  0.483-   5 1.63   6 1.64
   2  0.541  0.493  0.366-   6 1.64   8 1.65
   3  0.311  0.359  0.694-   5 1.63   7 1.66
   4  0.252  0.613  0.611-  18 0.97   7 1.65
   5  0.325  0.242  0.581-   9 1.49  10 1.49   3 1.63   1 1.63
   6  0.585  0.348  0.428-  11 1.48  12 1.49   2 1.64   1 1.64
   7  0.240  0.503  0.734-  13 1.48  14 1.48   4 1.65   3 1.66
   8  0.565  0.656  0.357-  15 1.49  16 1.49  17 1.50   2 1.65
   9  0.348  0.113  0.651-   5 1.49
  10  0.203  0.238  0.495-   5 1.49
  11  0.644  0.268  0.319-   6 1.48
  12  0.681  0.371  0.539-   6 1.49
  13  0.095  0.483  0.756-   7 1.48
  14  0.311  0.552  0.855-   7 1.48
  15  0.437  0.720  0.317-   8 1.49
  16  0.672  0.688  0.258-   8 1.49
  17  0.605  0.708  0.492-   8 1.50
  18  0.341  0.649  0.595-   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)
     0.453312260  0.268360120  0.483357070
     0.540620160  0.493189830  0.365602500
     0.311405430  0.358962100  0.693947040
     0.252190190  0.612692820  0.611216990
     0.325258090  0.242334480  0.581122030
     0.585040500  0.348471990  0.427842240
     0.240189290  0.502942850  0.734020040
     0.565026570  0.656055170  0.357159200
     0.347512870  0.112766770  0.650501110
     0.203275150  0.238177480  0.495305480
     0.644236200  0.267547550  0.318891490
     0.681336240  0.371456730  0.539264180
     0.095035120  0.483240780  0.756126560
     0.310811640  0.551644340  0.854941400
     0.437130230  0.720308300  0.317091060
     0.671799650  0.688162980  0.257596190
     0.605017470  0.707518230  0.492490940
     0.340889450  0.648685760  0.594582080

  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) 
   0.45331226  0.26836012  0.48335707
   0.54062016  0.49318983  0.36560250
   0.31140543  0.35896210  0.69394704
   0.25219019  0.61269282  0.61121699
   0.32525809  0.24233448  0.58112203
   0.58504050  0.34847199  0.42784224
   0.24018929  0.50294285  0.73402004
   0.56502657  0.65605517  0.35715920
   0.34751287  0.11276677  0.65050111
   0.20327515  0.23817748  0.49530548
   0.64423620  0.26754755  0.31889149
   0.68133624  0.37145673  0.53926418
   0.09503512  0.48324078  0.75612656
   0.31081164  0.55164434  0.85494140
   0.43713023  0.72030830  0.31709106
   0.67179965  0.68816298  0.25759619
   0.60501747  0.70751823  0.49249094
   0.34088945  0.64868576  0.59458208
 
 position of ions in cartesian coordinates  (Angst):
   4.53312260  2.68360120  4.83357070
   5.40620160  4.93189830  3.65602500
   3.11405430  3.58962100  6.93947040
   2.52190190  6.12692820  6.11216990
   3.25258090  2.42334480  5.81122030
   5.85040500  3.48471990  4.27842240
   2.40189290  5.02942850  7.34020040
   5.65026570  6.56055170  3.57159200
   3.47512870  1.12766770  6.50501110
   2.03275150  2.38177480  4.95305480
   6.44236200  2.67547550  3.18891490
   6.81336240  3.71456730  5.39264180
   0.95035120  4.83240780  7.56126560
   3.10811640  5.51644340  8.54941400
   4.37130230  7.20308300  3.17091060
   6.71799650  6.88162980  2.57596190
   6.05017470  7.07518230  4.92490940
   3.40889450  6.48685760  5.94582080
 


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


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

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

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

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

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


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

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

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


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


 Maximum index for non-local projection operator         1347
 Maximum index for augmentation-charges         4065 (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) : 0.3660779E+03  (-0.1430103E+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  =       830.01565961
  -Hartree energ DENC   =     -2623.82315488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83729218
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.01260290
  eigenvalues    EBANDS =      -272.66407003
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       366.07794197 eV

  energy without entropy =      366.09054487  energy(sigma->0) =      366.08214293


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




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



 eigenvalue-minimisations  :   869
 total energy-change (2. order) :-0.3649752E+03  (-0.3532810E+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  =       830.01565961
  -Hartree energ DENC   =     -2623.82315488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83729218
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00145255
  eigenvalues    EBANDS =      -637.65331710
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.10275035 eV

  energy without entropy =        1.10129781  energy(sigma->0) =        1.10226617


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




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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.9670184E+02  (-0.9636935E+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  =       830.01565961
  -Hartree energ DENC   =     -2623.82315488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83729218
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02198297
  eigenvalues    EBANDS =      -734.37568764
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.59908977 eV

  energy without entropy =      -95.62107274  energy(sigma->0) =      -95.60641743


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4678475E+01  (-0.4667677E+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  =       830.01565961
  -Hartree energ DENC   =     -2623.82315488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83729218
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02746855
  eigenvalues    EBANDS =      -739.05964872
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.27756527 eV

  energy without entropy =     -100.30503382  energy(sigma->0) =     -100.28672145


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.9260734E-01  (-0.9256993E-01)
 number of electron      49.9999996 magnetization 
 augmentation part        2.6728500 magnetization 

 Broyden mixing:
  rms(total) = 0.22296E+01    rms(broyden)= 0.22286E+01
  rms(prec ) = 0.27407E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2623.82315488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83729218
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02716165
  eigenvalues    EBANDS =      -739.15194916
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.37017261 eV

  energy without entropy =     -100.39733426  energy(sigma->0) =     -100.37922649


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) : 0.8693095E+01  (-0.3093344E+01)
 number of electron      49.9999996 magnetization 
 augmentation part        2.1108608 magnetization 

 Broyden mixing:
  rms(total) = 0.11749E+01    rms(broyden)= 0.11745E+01
  rms(prec ) = 0.13079E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1702
  1.1702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2727.17639339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.63199911
  PAW double counting   =      3115.30281492    -3053.72295953
  entropy T*S    EENTRO =         0.02325145
  eigenvalues    EBANDS =      -632.38660099
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.67707761 eV

  energy without entropy =      -91.70032906  energy(sigma->0) =      -91.68482809


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.8304088E+00  (-0.1812692E+00)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0229493 magnetization 

 Broyden mixing:
  rms(total) = 0.48468E+00    rms(broyden)= 0.48461E+00
  rms(prec ) = 0.59023E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2610
  1.1394  1.3825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2753.65895380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.75036512
  PAW double counting   =      4762.79852001    -4701.33308003
  entropy T*S    EENTRO =         0.01988898
  eigenvalues    EBANDS =      -607.07421986
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.84666879 eV

  energy without entropy =      -90.86655776  energy(sigma->0) =      -90.85329845


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.3796286E+00  (-0.5525340E-01)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0457096 magnetization 

 Broyden mixing:
  rms(total) = 0.16920E+00    rms(broyden)= 0.16919E+00
  rms(prec ) = 0.22852E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4682
  2.2025  1.1011  1.1011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2768.51995657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.99143115
  PAW double counting   =      5480.08711345    -5418.62391995
  entropy T*S    EENTRO =         0.01828974
  eigenvalues    EBANDS =      -593.07080882
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.46704020 eV

  energy without entropy =      -90.48532993  energy(sigma->0) =      -90.47313678


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8299100E-01  (-0.1343813E-01)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0493631 magnetization 

 Broyden mixing:
  rms(total) = 0.42583E-01    rms(broyden)= 0.42560E-01
  rms(prec ) = 0.83213E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5397
  2.4040  1.1079  1.1079  1.5392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2784.34347084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.02559068
  PAW double counting   =      5793.90673815    -5732.49833426
  entropy T*S    EENTRO =         0.01750306
  eigenvalues    EBANDS =      -578.14288678
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38404920 eV

  energy without entropy =      -90.40155226  energy(sigma->0) =      -90.38988355


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.3897825E-02  (-0.4804080E-02)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0385346 magnetization 

 Broyden mixing:
  rms(total) = 0.32480E-01    rms(broyden)= 0.32466E-01
  rms(prec ) = 0.53521E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5420
  2.2680  2.2680  0.9206  1.1268  1.1268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2793.06891970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40284961
  PAW double counting   =      5834.25596088    -5772.86241138
  entropy T*S    EENTRO =         0.01701078
  eigenvalues    EBANDS =      -569.77545237
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38015137 eV

  energy without entropy =      -90.39716215  energy(sigma->0) =      -90.38582163


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




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



 eigenvalue-minimisations  :   621
 total energy-change (2. order) :-0.3804676E-02  (-0.7778921E-03)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0417118 magnetization 

 Broyden mixing:
  rms(total) = 0.11860E-01    rms(broyden)= 0.11858E-01
  rms(prec ) = 0.30427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5499
  2.6563  2.0157  1.0121  1.1774  1.2189  1.2189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2793.49816354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.32679155
  PAW double counting   =      5777.80063378    -5716.37234401
  entropy T*S    EENTRO =         0.01659230
  eigenvalues    EBANDS =      -569.30827693
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38395605 eV

  energy without entropy =      -90.40054835  energy(sigma->0) =      -90.38948682


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




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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.3308011E-02  (-0.6942692E-03)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0457696 magnetization 

 Broyden mixing:
  rms(total) = 0.13872E-01    rms(broyden)= 0.13864E-01
  rms(prec ) = 0.23735E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5107
  2.6213  2.6213  0.9688  1.1393  1.1393  1.0425  1.0425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2795.88335114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39979177
  PAW double counting   =      5778.22440766    -5716.78414785
  entropy T*S    EENTRO =         0.01614059
  eigenvalues    EBANDS =      -567.01091588
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38726406 eV

  energy without entropy =      -90.40340465  energy(sigma->0) =      -90.39264426


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




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



 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2292605E-02  (-0.2099877E-03)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0433371 magnetization 

 Broyden mixing:
  rms(total) = 0.77418E-02    rms(broyden)= 0.77392E-02
  rms(prec ) = 0.14732E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6193
  3.1843  2.5059  2.0123  0.9423  1.0882  1.0882  1.0667  1.0667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2796.85563939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39966564
  PAW double counting   =      5764.85318543    -5703.41260283
  entropy T*S    EENTRO =         0.01616538
  eigenvalues    EBANDS =      -566.04114169
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38955666 eV

  energy without entropy =      -90.40572204  energy(sigma->0) =      -90.39494512


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




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



 eigenvalue-minimisations  :   615
 total energy-change (2. order) :-0.3097827E-02  (-0.1351440E-03)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0420222 magnetization 

 Broyden mixing:
  rms(total) = 0.71255E-02    rms(broyden)= 0.71231E-02
  rms(prec ) = 0.10333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6978
  4.3045  2.4171  2.4171  1.1578  1.1578  1.0790  0.8965  0.9252  0.9252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2798.30742028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.43820732
  PAW double counting   =      5774.93814087    -5713.49754173
  entropy T*S    EENTRO =         0.01602028
  eigenvalues    EBANDS =      -564.63087175
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39265449 eV

  energy without entropy =      -90.40867477  energy(sigma->0) =      -90.39799459


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.1570488E-02  (-0.2647067E-04)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0413344 magnetization 

 Broyden mixing:
  rms(total) = 0.57263E-02    rms(broyden)= 0.57257E-02
  rms(prec ) = 0.80137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7477
  5.0290  2.5727  2.4289  1.0503  1.0503  1.3614  1.1044  1.1044  0.8878  0.8878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2798.78022725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.44904481
  PAW double counting   =      5776.39403308    -5714.95510189
  entropy T*S    EENTRO =         0.01592387
  eigenvalues    EBANDS =      -564.16870840
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39422498 eV

  energy without entropy =      -90.41014885  energy(sigma->0) =      -90.39953294


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




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



 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.1390418E-02  (-0.1020196E-03)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0434784 magnetization 

 Broyden mixing:
  rms(total) = 0.34151E-02    rms(broyden)= 0.34091E-02
  rms(prec ) = 0.47892E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8442
  6.0325  2.8496  2.5362  1.8070  1.0226  1.0226  1.1144  1.1144  0.9496  0.9496
  0.8882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2798.69217307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.43311031
  PAW double counting   =      5770.10402818    -5708.66091009
  entropy T*S    EENTRO =         0.01587579
  eigenvalues    EBANDS =      -564.24635731
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39561540 eV

  energy without entropy =      -90.41149119  energy(sigma->0) =      -90.40090733


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.6719618E-03  (-0.1153941E-04)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0434948 magnetization 

 Broyden mixing:
  rms(total) = 0.32859E-02    rms(broyden)= 0.32857E-02
  rms(prec ) = 0.40949E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8546
  6.3766  3.0347  2.4145  2.1788  1.0454  1.0454  1.1652  1.1652  0.9639  0.9639
  0.9643  0.9370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2798.72359554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.43086925
  PAW double counting   =      5770.94090684    -5709.49829108
  entropy T*S    EENTRO =         0.01590835
  eigenvalues    EBANDS =      -564.21289598
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39628736 eV

  energy without entropy =      -90.41219571  energy(sigma->0) =      -90.40159014


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




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



 eigenvalue-minimisations  :   650
 total energy-change (2. order) :-0.3338634E-03  (-0.9084869E-05)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0434230 magnetization 

 Broyden mixing:
  rms(total) = 0.16292E-02    rms(broyden)= 0.16285E-02
  rms(prec ) = 0.20850E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9477
  6.9702  3.6937  2.5703  2.2652  1.7215  1.0676  1.0676  1.1284  1.1284  0.9653
  0.9653  0.8881  0.8881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2798.67248367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.42678716
  PAW double counting   =      5772.40438815    -5710.96116362
  entropy T*S    EENTRO =         0.01591116
  eigenvalues    EBANDS =      -564.26087120
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39662122 eV

  energy without entropy =      -90.41253238  energy(sigma->0) =      -90.40192494


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




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



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.1409964E-03  (-0.6997549E-05)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0427387 magnetization 

 Broyden mixing:
  rms(total) = 0.85329E-03    rms(broyden)= 0.85173E-03
  rms(prec ) = 0.10715E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9129
  7.1723  3.8794  2.6225  2.2855  1.7449  1.0611  1.0611  1.0859  1.0859  1.0719
  1.0719  0.9728  0.8401  0.8254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2798.73718492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.43141504
  PAW double counting   =      5775.65208391    -5714.21007970
  entropy T*S    EENTRO =         0.01591695
  eigenvalues    EBANDS =      -564.19972431
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39676222 eV

  energy without entropy =      -90.41267917  energy(sigma->0) =      -90.40206787


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




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



 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3617663E-04  (-0.4420072E-06)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0427347 magnetization 

 Broyden mixing:
  rms(total) = 0.76652E-03    rms(broyden)= 0.76646E-03
  rms(prec ) = 0.93593E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9743
  7.5470  4.0954  2.6337  2.6337  1.9118  1.6771  1.0850  1.0850  1.1192  1.1192
  1.0429  1.0429  0.9556  0.8327  0.8327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2798.72434018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.43083693
  PAW double counting   =      5775.06640239    -5713.62435947
  entropy T*S    EENTRO =         0.01592621
  eigenvalues    EBANDS =      -564.21207508
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39679840 eV

  energy without entropy =      -90.41272461  energy(sigma->0) =      -90.40210713


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




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



 eigenvalue-minimisations  :   418
 total energy-change (2. order) :-0.3606252E-04  (-0.9666518E-06)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0428106 magnetization 

 Broyden mixing:
  rms(total) = 0.31902E-03    rms(broyden)= 0.31879E-03
  rms(prec ) = 0.40756E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9325
  7.6217  4.1994  2.8291  2.8291  1.9573  1.6065  1.0776  1.0776  1.0573  1.0573
  1.1148  1.1148  0.9407  0.8263  0.8052  0.8052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2798.70694631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.43015803
  PAW double counting   =      5773.60084335    -5712.15866254
  entropy T*S    EENTRO =         0.01592645
  eigenvalues    EBANDS =      -564.22896424
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39683446 eV

  energy without entropy =      -90.41276091  energy(sigma->0) =      -90.40214327


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




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



 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4050378E-05  (-0.4589133E-06)
 number of electron      49.9999996 magnetization 
 augmentation part        2.0428106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       830.01565961
  -Hartree energ DENC   =     -2798.70330273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.42996363
  PAW double counting   =      5773.54050179    -5712.09820322
  entropy T*S    EENTRO =         0.01591577
  eigenvalues    EBANDS =      -564.23252455
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39683851 eV

  energy without entropy =      -90.41275428  energy(sigma->0) =      -90.40214377


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




 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 -79.6747       2 -79.7249       3 -79.6483       4 -79.6748       5 -93.0178
       6 -93.1183       7 -93.0019       8 -92.8854       9 -39.5601      10 -39.5233
      11 -39.6595      12 -39.6628      13 -39.7166      14 -39.6646      15 -39.8440
      16 -39.8345      17 -39.8392      18 -44.0043
 
 
 
 E-fermi :  -5.7778     XC(G=0):  -2.6787     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2567      2.00000
      2     -24.0365      2.00000
      3     -23.6977      2.00000
      4     -23.3463      2.00000
      5     -14.1348      2.00000
      6     -13.3874      2.00000
      7     -12.6144      2.00000
      8     -11.6343      2.00000
      9     -10.5665      2.00000
     10      -9.7165      2.00000
     11      -9.4689      2.00000
     12      -9.3079      2.00000
     13      -9.0173      2.00000
     14      -8.6923      2.00000
     15      -8.4602      2.00000
     16      -8.2201      2.00000
     17      -7.9702      2.00000
     18      -7.6951      2.00000
     19      -7.1876      2.00000
     20      -6.8576      2.00000
     21      -6.7804      2.00000
     22      -6.5535      2.00000
     23      -6.3761      2.00020
     24      -6.1864      2.01388
     25      -5.9393      1.98394
     26      -0.1522      0.00000
     27       0.0913      0.00000
     28       0.5159      0.00000
     29       0.6104      0.00000
     30       0.7123      0.00000
     31       1.0987      0.00000
     32       1.3945      0.00000
     33       1.4712      0.00000
     34       1.5764      0.00000
     35       1.7188      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2571      2.00000
      2     -24.0370      2.00000
      3     -23.6982      2.00000
      4     -23.3468      2.00000
      5     -14.1350      2.00000
      6     -13.3878      2.00000
      7     -12.6149      2.00000
      8     -11.6346      2.00000
      9     -10.5662      2.00000
     10      -9.7162      2.00000
     11      -9.4718      2.00000
     12      -9.3081      2.00000
     13      -9.0168      2.00000
     14      -8.6927      2.00000
     15      -8.4603      2.00000
     16      -8.2198      2.00000
     17      -7.9711      2.00000
     18      -7.6962      2.00000
     19      -7.1902      2.00000
     20      -6.8588      2.00000
     21      -6.7809      2.00000
     22      -6.5543      2.00000
     23      -6.3792      2.00018
     24      -6.1805      2.01531
     25      -5.9450      1.99726
     26      -0.1167      0.00000
     27       0.1690      0.00000
     28       0.5491      0.00000
     29       0.6301      0.00000
     30       0.7623      0.00000
     31       0.8865      0.00000
     32       1.2764      0.00000
     33       1.4334      0.00000
     34       1.5834      0.00000
     35       1.7045      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2571      2.00000
      2     -24.0370      2.00000
      3     -23.6983      2.00000
      4     -23.3467      2.00000
      5     -14.1348      2.00000
      6     -13.3877      2.00000
      7     -12.6155      2.00000
      8     -11.6348      2.00000
      9     -10.5643      2.00000
     10      -9.7187      2.00000
     11      -9.4692      2.00000
     12      -9.3094      2.00000
     13      -9.0173      2.00000
     14      -8.6915      2.00000
     15      -8.4608      2.00000
     16      -8.2223      2.00000
     17      -7.9740      2.00000
     18      -7.6938      2.00000
     19      -7.1879      2.00000
     20      -6.8601      2.00000
     21      -6.7816      2.00000
     22      -6.5562      2.00000
     23      -6.3735      2.00021
     24      -6.1882      2.01348
     25      -5.9354      1.97367
     26      -0.1421      0.00000
     27       0.1941      0.00000
     28       0.5152      0.00000
     29       0.6096      0.00000
     30       0.8456      0.00000
     31       1.0112      0.00000
     32       1.0356      0.00000
     33       1.3932      0.00000
     34       1.5517      0.00000
     35       1.7011      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2571      2.00000
      2     -24.0370      2.00000
      3     -23.6982      2.00000
      4     -23.3468      2.00000
      5     -14.1351      2.00000
      6     -13.3875      2.00000
      7     -12.6150      2.00000
      8     -11.6349      2.00000
      9     -10.5664      2.00000
     10      -9.7173      2.00000
     11      -9.4693      2.00000
     12      -9.3094      2.00000
     13      -9.0164      2.00000
     14      -8.6924      2.00000
     15      -8.4608      2.00000
     16      -8.2212      2.00000
     17      -7.9713      2.00000
     18      -7.6953      2.00000
     19      -7.1891      2.00000
     20      -6.8573      2.00000
     21      -6.7808      2.00000
     22      -6.5541      2.00000
     23      -6.3776      2.00019
     24      -6.1873      2.01367
     25      -5.9399      1.98542
     26      -0.1224      0.00000
     27       0.1642      0.00000
     28       0.5209      0.00000
     29       0.5982      0.00000
     30       0.7557      0.00000
     31       1.0121      0.00000
     32       1.1849      0.00000
     33       1.3963      0.00000
     34       1.5367      0.00000
     35       1.6681      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2571      2.00000
      2     -24.0370      2.00000
      3     -23.6982      2.00000
      4     -23.3468      2.00000
      5     -14.1348      2.00000
      6     -13.3876      2.00000
      7     -12.6157      2.00000
      8     -11.6346      2.00000
      9     -10.5636      2.00000
     10      -9.7178      2.00000
     11      -9.4719      2.00000
     12      -9.3091      2.00000
     13      -9.0164      2.00000
     14      -8.6914      2.00000
     15      -8.4605      2.00000
     16      -8.2215      2.00000
     17      -7.9742      2.00000
     18      -7.6942      2.00000
     19      -7.1896      2.00000
     20      -6.8605      2.00000
     21      -6.7810      2.00000
     22      -6.5559      2.00000
     23      -6.3757      2.00020
     24      -6.1816      2.01503
     25      -5.9405      1.98678
     26      -0.1042      0.00000
     27       0.2329      0.00000
     28       0.5524      0.00000
     29       0.6763      0.00000
     30       0.8238      0.00000
     31       0.9685      0.00000
     32       1.1708      0.00000
     33       1.3007      0.00000
     34       1.4810      0.00000
     35       1.5568      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2571      2.00000
      2     -24.0370      2.00000
      3     -23.6983      2.00000
      4     -23.3467      2.00000
      5     -14.1349      2.00000
      6     -13.3873      2.00000
      7     -12.6157      2.00000
      8     -11.6350      2.00000
      9     -10.5638      2.00000
     10      -9.7190      2.00000
     11      -9.4692      2.00000
     12      -9.3104      2.00000
     13      -9.0159      2.00000
     14      -8.6908      2.00000
     15      -8.4610      2.00000
     16      -8.2229      2.00000
     17      -7.9747      2.00000
     18      -7.6934      2.00000
     19      -7.1886      2.00000
     20      -6.8590      2.00000
     21      -6.7811      2.00000
     22      -6.5560      2.00000
     23      -6.3742      2.00021
     24      -6.1885      2.01339
     25      -5.9352      1.97316
     26      -0.1216      0.00000
     27       0.2358      0.00000
     28       0.5736      0.00000
     29       0.6421      0.00000
     30       0.8049      0.00000
     31       0.9809      0.00000
     32       1.1096      0.00000
     33       1.2618      0.00000
     34       1.4774      0.00000
     35       1.6733      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2571      2.00000
      2     -24.0369      2.00000
      3     -23.6982      2.00000
      4     -23.3468      2.00000
      5     -14.1351      2.00000
      6     -13.3875      2.00000
      7     -12.6150      2.00000
      8     -11.6347      2.00000
      9     -10.5658      2.00000
     10      -9.7164      2.00000
     11      -9.4717      2.00000
     12      -9.3091      2.00000
     13      -9.0155      2.00000
     14      -8.6920      2.00000
     15      -8.4606      2.00000
     16      -8.2205      2.00000
     17      -7.9714      2.00000
     18      -7.6955      2.00000
     19      -7.1910      2.00000
     20      -6.8576      2.00000
     21      -6.7805      2.00000
     22      -6.5541      2.00000
     23      -6.3800      2.00018
     24      -6.1804      2.01533
     25      -5.9452      1.99772
     26      -0.0949      0.00000
     27       0.2120      0.00000
     28       0.6005      0.00000
     29       0.6545      0.00000
     30       0.7768      0.00000
     31       0.9942      0.00000
     32       1.2114      0.00000
     33       1.3127      0.00000
     34       1.4356      0.00000
     35       1.5993      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2566      2.00000
      2     -24.0367      2.00000
      3     -23.6978      2.00000
      4     -23.3463      2.00000
      5     -14.1347      2.00000
      6     -13.3871      2.00000
      7     -12.6156      2.00000
      8     -11.6343      2.00000
      9     -10.5630      2.00000
     10      -9.7178      2.00000
     11      -9.4715      2.00000
     12      -9.3097      2.00000
     13      -9.0147      2.00000
     14      -8.6902      2.00000
     15      -8.4604      2.00000
     16      -8.2217      2.00000
     17      -7.9745      2.00000
     18      -7.6931      2.00000
     19      -7.1899      2.00000
     20      -6.8589      2.00000
     21      -6.7802      2.00000
     22      -6.5553      2.00000
     23      -6.3761      2.00020
     24      -6.1811      2.01517
     25      -5.9399      1.98523
     26      -0.0778      0.00000
     27       0.2644      0.00000
     28       0.5390      0.00000
     29       0.6861      0.00000
     30       0.9295      0.00000
     31       1.0659      0.00000
     32       1.1216      0.00000
     33       1.3189      0.00000
     34       1.3506      0.00000
     35       1.5418      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
 13.680 -16.762  -0.026  -0.021  -0.002   0.033   0.027   0.002
-16.762  20.567   0.034   0.027   0.002  -0.043  -0.034  -0.002
 -0.026   0.034 -10.241   0.024  -0.047  12.649  -0.032   0.063
 -0.021   0.027   0.024 -10.258   0.069  -0.032  12.671  -0.092
 -0.002   0.002  -0.047   0.069 -10.332   0.063  -0.092  12.770
  0.033  -0.043  12.649  -0.032   0.063 -15.542   0.043  -0.085
  0.027  -0.034  -0.032  12.671  -0.092   0.043 -15.571   0.123
  0.002  -0.002   0.063  -0.092  12.770  -0.085   0.123 -15.704
 total augmentation occupancy for first ion, spin component:           1
  3.030   0.584   0.091   0.074   0.002   0.037   0.030   0.001
  0.584   0.141   0.086   0.068   0.005   0.016   0.013   0.001
  0.091   0.086   2.274  -0.049   0.096   0.279  -0.032   0.065
  0.074   0.068  -0.049   2.320  -0.140  -0.032   0.304  -0.094
  0.002   0.005   0.096  -0.140   2.458   0.065  -0.094   0.403
  0.037   0.016   0.279  -0.032   0.065   0.039  -0.009   0.018
  0.030   0.013  -0.032   0.304  -0.094  -0.009   0.046  -0.026
  0.001   0.001   0.065  -0.094   0.403   0.018  -0.026   0.075


------------------------ 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      28.24456   820.07663   -18.30762     7.98040  -146.62235  -609.58664
  Hartree   758.57787  1284.05697   756.07950   -22.53675   -83.46239  -426.83773
  E(xc)    -204.19436  -203.67922  -204.44741     0.13807    -0.17496    -0.35774
  Local   -1360.28399 -2664.54290 -1329.87550    24.22205   222.11479  1019.32763
  n-local    17.01354    16.32739    16.67235     0.35538    -0.20371    -0.57651
  augment     6.81704     6.89185     8.02008    -0.58527     0.39958     0.72948
  Kinetic   743.37448   730.87081   761.85450    -9.66867     7.98694    17.17192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.9178090     -2.4654118     -2.4710403     -0.0947924      0.0379001     -0.1295947
  in kB       -4.6748474     -3.9500269     -3.9590448     -0.1518742      0.0607226     -0.2076337
  external PRESSURE =      -4.1946397 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
 -----------------------------------------------------------------------------------------------
   -.270E+02 0.149E+03 0.645E+02   0.264E+02 -.160E+03 -.733E+02   0.898E+00 0.109E+02 0.863E+01   -.325E-05 -.530E-03 0.624E-03
   -.230E+02 -.449E+02 0.121E+03   0.924E+01 0.413E+02 -.132E+03   0.137E+02 0.384E+01 0.109E+02   0.697E-03 0.316E-03 0.394E-03
   0.145E+02 0.680E+02 -.157E+03   -.376E+01 -.717E+02 0.172E+03   -.109E+02 0.408E+01 -.149E+02   0.330E-03 -.657E-03 0.467E-03
   0.111E+03 -.158E+03 0.471E+02   -.146E+03 0.165E+03 -.644E+02   0.345E+02 -.671E+01 0.172E+02   -.961E-03 0.988E-03 -.254E-03
   0.922E+02 0.148E+03 -.122E+01   -.946E+02 -.150E+03 0.105E+01   0.229E+01 0.219E+01 -.532E-01   -.473E-03 -.928E-04 0.931E-03
   -.153E+03 0.682E+02 0.251E+02   0.157E+03 -.691E+02 -.251E+02   -.402E+01 0.827E+00 0.738E-01   0.824E-03 -.678E-03 0.365E-03
   0.858E+02 -.418E+02 -.143E+03   -.870E+02 0.437E+02 0.145E+03   0.137E+01 -.220E+01 -.224E+01   0.590E-04 0.426E-03 -.672E-03
   -.452E+02 -.142E+03 0.433E+02   0.454E+02 0.145E+03 -.433E+02   -.121E+00 -.325E+01 0.606E-01   0.150E-03 0.117E-02 -.152E-04
   0.125E+01 0.458E+02 -.221E+02   -.788E+00 -.486E+02 0.236E+02   -.477E+00 0.277E+01 -.148E+01   -.406E-04 -.115E-03 0.106E-03
   0.439E+02 0.178E+02 0.256E+02   -.465E+02 -.179E+02 -.274E+02   0.256E+01 0.948E-01 0.182E+01   -.911E-04 -.600E-04 0.783E-04
   -.295E+02 0.292E+02 0.346E+02   0.308E+02 -.311E+02 -.370E+02   -.128E+01 0.176E+01 0.238E+01   0.100E-03 -.168E-03 -.828E-04
   -.428E+02 0.184E+01 -.285E+02   0.448E+02 -.138E+01 0.309E+02   -.204E+01 -.476E+00 -.235E+01   0.119E-03 -.409E-04 0.147E-03
   0.476E+02 0.103E+01 -.197E+02   -.509E+02 -.145E+01 0.202E+02   0.316E+01 0.421E+00 -.486E+00   -.914E-04 0.174E-04 0.150E-05
   -.106E+02 -.186E+02 -.449E+02   0.121E+02 0.197E+02 0.476E+02   -.152E+01 -.105E+01 -.261E+01   0.314E-04 0.762E-04 0.482E-04
   0.242E+02 -.289E+02 0.202E+02   -.270E+02 0.303E+02 -.211E+02   0.272E+01 -.136E+01 0.863E+00   -.346E-04 0.150E-03 0.241E-05
   -.294E+02 -.193E+02 0.281E+02   0.316E+02 0.200E+02 -.301E+02   -.221E+01 -.669E+00 0.207E+01   0.482E-04 0.128E-03 -.818E-04
   -.202E+02 -.277E+02 -.256E+02   0.210E+02 0.287E+02 0.282E+02   -.839E+00 -.105E+01 -.271E+01   -.954E-05 0.123E-03 0.966E-04
   -.704E+02 -.553E+02 0.130E+02   0.778E+02 0.586E+02 -.146E+02   -.743E+01 -.321E+01 0.160E+01   -.740E-03 -.162E-03 0.155E-03
 -----------------------------------------------------------------------------------------------
   -.304E+02 -.697E+01 -.188E+02   0.000E+00 -.355E-13 -.373E-13   0.304E+02 0.694E+01 0.188E+02   -.870E-04 0.895E-03 0.231E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.53312      2.68360      4.83357         0.314543      0.106182     -0.171308
      5.40620      4.93190      3.65603        -0.021118      0.186864     -0.074413
      3.11405      3.58962      6.93947        -0.131324      0.410300      0.357583
      2.52190      6.12693      6.11217         0.030424      0.065805     -0.041720
      3.25258      2.42334      5.81122        -0.155941     -0.351142     -0.221708
      5.85040      3.48472      4.27842        -0.105662     -0.108326      0.074184
      2.40189      5.02943      7.34020         0.131528     -0.260822     -0.073217
      5.65027      6.56055      3.57159         0.073567     -0.073900      0.062912
      3.47513      1.12767      6.50501        -0.010669      0.003477      0.037163
      2.03275      2.38177      4.95305         0.005601      0.008755      0.040625
      6.44236      2.67548      3.18891         0.034255     -0.073214     -0.037846
      6.81336      3.71457      5.39264         0.000880     -0.016422      0.036197
      0.95035      4.83241      7.56127        -0.059630      0.002773     -0.018182
      3.10812      5.51644      8.54941         0.043373      0.003160      0.112317
      4.37130      7.20308      3.17091        -0.053424      0.029206     -0.029149
      6.71800      6.88163      2.57596        -0.039952     -0.007104      0.059389
      6.05017      7.07518      4.92491        -0.009704     -0.005465     -0.072535
      3.40889      6.48686      5.94582        -0.046746      0.079872     -0.040293
 -----------------------------------------------------------------------------------
    total drift:                               -0.025098     -0.028869      0.003186


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.3968385096 eV

  energy  without entropy=      -90.4127542770  energy(sigma->0) =      -90.40214377
 


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




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



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        1.233   2.986   0.004   4.223
    2        1.233   2.977   0.005   4.215
    3        1.237   2.975   0.005   4.217
    4        1.247   2.942   0.011   4.200
    5        0.671   0.966   0.318   1.956
    6        0.669   0.961   0.312   1.942
    7        0.677   0.963   0.297   1.937
    8        0.686   0.977   0.203   1.867
    9        0.153   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   0.153
   14        0.153   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        0.154   0.006   0.000   0.160
--------------------------------------------------
tot           9.17   15.76    1.16   26.09
 

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

   base      :      30000. kBytes
   nonlr-proj:       1517. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      158.412
                            User time (sec):      157.472
                          System time (sec):        0.940
                         Elapsed time (sec):      158.612
  
                   Maximum memory used (kb):      887616.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       163361
                          Major page faults:            0
                 Voluntary context switches:         4470