./iterations/neb0_image08_iter294_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  10:13:32
 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  0.474  0.212  0.494-   5 1.64   6 1.64
   2  0.580  0.453  0.431-   6 1.64   8 1.64
   3  0.319  0.355  0.663-   7 1.64   5 1.64
   4  0.359  0.579  0.518-   7 1.65   8 1.65
   5  0.335  0.214  0.580-   9 1.48  10 1.48   1 1.64   3 1.64
   6  0.611  0.294  0.453-  11 1.49  12 1.49   2 1.64   1 1.64
   7  0.296  0.518  0.657-  13 1.48  14 1.49   3 1.64   4 1.65
   8  0.504  0.598  0.443-  16 1.48  17 1.49   2 1.64   4 1.65
   9  0.336  0.104  0.680-   5 1.48
  10  0.223  0.200  0.483-   5 1.48
  11  0.663  0.238  0.325-   6 1.49
  12  0.710  0.279  0.564-   6 1.49
  13  0.151  0.547  0.659-   7 1.48
  14  0.367  0.577  0.774-   7 1.49
  15  0.319  0.912  0.469-  18 0.76
  16  0.478  0.649  0.306-   8 1.48
  17  0.591  0.689  0.522-   8 1.49
  18  0.294  0.854  0.510-  15 0.76
 
  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)
     0.474051850  0.212357290  0.494205970
     0.580258380  0.452687090  0.430934160
     0.319106060  0.355177780  0.662578380
     0.358811740  0.579345470  0.518067770
     0.334523000  0.214183980  0.580074550
     0.611043780  0.293555080  0.453208660
     0.296147420  0.517540670  0.657303250
     0.504487410  0.597587700  0.442555220
     0.336227540  0.104374980  0.679700510
     0.222666090  0.199947270  0.483464290
     0.662941480  0.238106850  0.324994460
     0.709685420  0.278942770  0.564193960
     0.150729070  0.547402340  0.659145480
     0.367293810  0.577474720  0.773592310
     0.319246780  0.911941530  0.468830980
     0.477622080  0.649239470  0.305988590
     0.590980230  0.689114260  0.522419780
     0.294264000  0.853538540  0.509799470

  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) 
   0.47405185  0.21235729  0.49420597
   0.58025838  0.45268709  0.43093416
   0.31910606  0.35517778  0.66257838
   0.35881174  0.57934547  0.51806777
   0.33452300  0.21418398  0.58007455
   0.61104378  0.29355508  0.45320866
   0.29614742  0.51754067  0.65730325
   0.50448741  0.59758770  0.44255522
   0.33622754  0.10437498  0.67970051
   0.22266609  0.19994727  0.48346429
   0.66294148  0.23810685  0.32499446
   0.70968542  0.27894277  0.56419396
   0.15072907  0.54740234  0.65914548
   0.36729381  0.57747472  0.77359231
   0.31924678  0.91194153  0.46883098
   0.47762208  0.64923947  0.30598859
   0.59098023  0.68911426  0.52241978
   0.29426400  0.85353854  0.50979947
 
 position of ions in cartesian coordinates  (Angst):
   4.74051850  2.12357290  4.94205970
   5.80258380  4.52687090  4.30934160
   3.19106060  3.55177780  6.62578380
   3.58811740  5.79345470  5.18067770
   3.34523000  2.14183980  5.80074550
   6.11043780  2.93555080  4.53208660
   2.96147420  5.17540670  6.57303250
   5.04487410  5.97587700  4.42555220
   3.36227540  1.04374980  6.79700510
   2.22666090  1.99947270  4.83464290
   6.62941480  2.38106850  3.24994460
   7.09685420  2.78942770  5.64193960
   1.50729070  5.47402340  6.59145480
   3.67293810  5.77474720  7.73592310
   3.19246780  9.11941530  4.68830980
   4.77622080  6.49239470  3.05988590
   5.90980230  6.89114260  5.22419780
   2.94264000  8.53538540  5.09799470
 


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


 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   218265. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1515. 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         1342
 Maximum index for augmentation-charges         4061 (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) : 0.3748505E+03  (-0.1428527E+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  =      1090.49207638
  -Hartree energ DENC   =     -2881.35162632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10906951
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00209635
  eigenvalues    EBANDS =      -267.12594698
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       374.85048691 eV

  energy without entropy =      374.84839056  energy(sigma->0) =      374.84978813


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




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



 eigenvalue-minimisations  :   877
 total energy-change (2. order) :-0.3711579E+03  (-0.3597075E+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  =      1090.49207638
  -Hartree energ DENC   =     -2881.35162632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10906951
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00917870
  eigenvalues    EBANDS =      -638.29094596
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.69257029 eV

  energy without entropy =        3.68339159  energy(sigma->0) =        3.68951073


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




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



 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.1001180E+03  (-0.9976478E+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  =      1090.49207638
  -Hartree energ DENC   =     -2881.35162632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10906951
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01374995
  eigenvalues    EBANDS =      -738.41356084
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -96.42547335 eV

  energy without entropy =      -96.43922330  energy(sigma->0) =      -96.43005666


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4812833E+01  (-0.4801547E+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  =      1090.49207638
  -Hartree energ DENC   =     -2881.35162632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10906951
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01659998
  eigenvalues    EBANDS =      -743.22924423
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -101.23830670 eV

  energy without entropy =     -101.25490668  energy(sigma->0) =     -101.24384003


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.9552931E-01  (-0.9548849E-01)
 number of electron      50.0000112 magnetization 
 augmentation part        2.7050126 magnetization 

 Broyden mixing:
  rms(total) = 0.22743E+01    rms(broyden)= 0.22734E+01
  rms(prec ) = 0.27770E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -2881.35162632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10906951
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01636772
  eigenvalues    EBANDS =      -743.32454127
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -101.33383601 eV

  energy without entropy =     -101.35020373  energy(sigma->0) =     -101.33929191


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




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



 eigenvalue-minimisations  :   714
 total energy-change (2. order) : 0.8683082E+01  (-0.3092468E+01)
 number of electron      50.0000095 magnetization 
 augmentation part        2.1385752 magnetization 

 Broyden mixing:
  rms(total) = 0.11916E+01    rms(broyden)= 0.11913E+01
  rms(prec ) = 0.13235E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1918
  1.1918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -2983.55047126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.94494272
  PAW double counting   =      3163.04888699    -3101.44951271
  entropy T*S    EENTRO =         0.01813782
  eigenvalues    EBANDS =      -637.78996508
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -92.65075394 eV

  energy without entropy =      -92.66889176  energy(sigma->0) =      -92.65679988


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.8645872E+00  (-0.1713337E+00)
 number of electron      50.0000093 magnetization 
 augmentation part        2.0514064 magnetization 

 Broyden mixing:
  rms(total) = 0.47945E+00    rms(broyden)= 0.47938E+00
  rms(prec ) = 0.58290E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2762
  1.1144  1.4380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3010.20836320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.13652772
  PAW double counting   =      4892.98220568    -4831.51714464
  entropy T*S    EENTRO =         0.01588401
  eigenvalues    EBANDS =      -612.32250388
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.78616674 eV

  energy without entropy =      -91.80205075  energy(sigma->0) =      -91.79146141


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.3734124E+00  (-0.5352236E-01)
 number of electron      50.0000093 magnetization 
 augmentation part        2.0700481 magnetization 

 Broyden mixing:
  rms(total) = 0.16332E+00    rms(broyden)= 0.16331E+00
  rms(prec ) = 0.22247E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4730
  2.1935  1.1128  1.1128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3025.81456200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.43265833
  PAW double counting   =      5663.67379514    -5602.22233430
  entropy T*S    EENTRO =         0.01417470
  eigenvalues    EBANDS =      -597.62371377
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.41275433 eV

  energy without entropy =      -91.42692903  energy(sigma->0) =      -91.41747923


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.8302062E-01  (-0.1298260E-01)
 number of electron      50.0000092 magnetization 
 augmentation part        2.0722528 magnetization 

 Broyden mixing:
  rms(total) = 0.42163E-01    rms(broyden)= 0.42143E-01
  rms(prec ) = 0.85333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5835
  2.4551  1.0968  1.0968  1.6854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3041.61592274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.43582080
  PAW double counting   =      5965.32460574    -5903.92788138
  entropy T*S    EENTRO =         0.01401517
  eigenvalues    EBANDS =      -582.68759886
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.32973371 eV

  energy without entropy =      -91.34374888  energy(sigma->0) =      -91.33440543


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




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



 eigenvalue-minimisations  :   733
 total energy-change (2. order) : 0.8824289E-02  (-0.4457771E-02)
 number of electron      50.0000092 magnetization 
 augmentation part        2.0617637 magnetization 

 Broyden mixing:
  rms(total) = 0.30171E-01    rms(broyden)= 0.30160E-01
  rms(prec ) = 0.53081E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6634
  2.5135  2.5135  0.9559  1.1671  1.1671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3051.66012088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82946423
  PAW double counting   =      5978.70593490    -5917.32369345
  entropy T*S    EENTRO =         0.01436792
  eigenvalues    EBANDS =      -573.01408972
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.32090942 eV

  energy without entropy =      -91.33527734  energy(sigma->0) =      -91.32569873


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




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



 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.5020396E-02  (-0.1446593E-02)
 number of electron      50.0000092 magnetization 
 augmentation part        2.0697471 magnetization 

 Broyden mixing:
  rms(total) = 0.16183E-01    rms(broyden)= 0.16174E-01
  rms(prec ) = 0.30659E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6745
  2.8273  1.9962  1.9962  0.9380  1.1445  1.1445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3052.85765482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.72277974
  PAW double counting   =      5889.84349747    -5828.41101813
  entropy T*S    EENTRO =         0.01438017
  eigenvalues    EBANDS =      -571.76514182
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.32592982 eV

  energy without entropy =      -91.34030999  energy(sigma->0) =      -91.33072321


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




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



 eigenvalue-minimisations  :   634
 total energy-change (2. order) :-0.2854261E-02  (-0.2785835E-03)
 number of electron      50.0000092 magnetization 
 augmentation part        2.0696031 magnetization 

 Broyden mixing:
  rms(total) = 0.11307E-01    rms(broyden)= 0.11306E-01
  rms(prec ) = 0.19380E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8490
  3.9229  2.5503  2.1399  1.1671  1.1671  0.9368  1.0588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3055.85066614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82880834
  PAW double counting   =      5915.05840731    -5853.62545432
  entropy T*S    EENTRO =         0.01435358
  eigenvalues    EBANDS =      -568.88146043
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.32878408 eV

  energy without entropy =      -91.34313766  energy(sigma->0) =      -91.33356861


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




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



 eigenvalue-minimisations  :   639
 total energy-change (2. order) :-0.3914699E-02  (-0.2945677E-03)
 number of electron      50.0000092 magnetization 
 augmentation part        2.0655012 magnetization 

 Broyden mixing:
  rms(total) = 0.60665E-02    rms(broyden)= 0.60601E-02
  rms(prec ) = 0.97975E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8094
  4.1857  2.3690  2.3690  0.9669  1.1669  1.1669  1.1255  1.1255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3057.87924961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.86453060
  PAW double counting   =      5921.67663453    -5860.24798463
  entropy T*S    EENTRO =         0.01442084
  eigenvalues    EBANDS =      -566.88827806
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33269878 eV

  energy without entropy =      -91.34711962  energy(sigma->0) =      -91.33750572


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.2948285E-02  (-0.7925311E-04)
 number of electron      50.0000092 magnetization 
 augmentation part        2.0671974 magnetization 

 Broyden mixing:
  rms(total) = 0.23192E-02    rms(broyden)= 0.23167E-02
  rms(prec ) = 0.48058E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9992
  5.8349  2.7136  2.4360  1.7834  1.1133  1.1133  0.9257  1.0364  1.0364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3057.97504165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84918020
  PAW double counting   =      5919.11706815    -5857.68501707
  entropy T*S    EENTRO =         0.01447316
  eigenvalues    EBANDS =      -566.78353741
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33564706 eV

  energy without entropy =      -91.35012022  energy(sigma->0) =      -91.34047145


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




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



 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.1847086E-02  (-0.2096037E-04)
 number of electron      50.0000092 magnetization 
 augmentation part        2.0671289 magnetization 

 Broyden mixing:
  rms(total) = 0.18815E-02    rms(broyden)= 0.18810E-02
  rms(prec ) = 0.31763E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9568
  6.1743  2.7720  2.1503  2.1503  0.9505  0.9505  1.1457  1.1457  1.0643  1.0643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3058.20025855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84991309
  PAW double counting   =      5920.15338332    -5858.72336856
  entropy T*S    EENTRO =         0.01448110
  eigenvalues    EBANDS =      -566.55887212
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33749415 eV

  energy without entropy =      -91.35197525  energy(sigma->0) =      -91.34232118


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




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



 eigenvalue-minimisations  :   661
 total energy-change (2. order) :-0.8620687E-03  (-0.1052572E-04)
 number of electron      50.0000092 magnetization 
 augmentation part        2.0673214 magnetization 

 Broyden mixing:
  rms(total) = 0.10469E-02    rms(broyden)= 0.10461E-02
  rms(prec ) = 0.18634E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0710
  7.0082  3.3768  2.5640  2.0514  1.5713  0.9433  0.9433  1.1166  1.1166  1.0448
  1.0448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3058.10983043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84205739
  PAW double counting   =      5917.19392001    -5855.76257888
  entropy T*S    EENTRO =         0.01444275
  eigenvalues    EBANDS =      -566.64359462
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33835622 eV

  energy without entropy =      -91.35279897  energy(sigma->0) =      -91.34317047


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




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



 eigenvalue-minimisations  :   653
 total energy-change (2. order) :-0.5477664E-03  (-0.6426344E-05)
 number of electron      50.0000092 magnetization 
 augmentation part        2.0669850 magnetization 

 Broyden mixing:
  rms(total) = 0.10925E-02    rms(broyden)= 0.10922E-02
  rms(prec ) = 0.14573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9917
  7.1356  3.4442  2.5366  2.1535  1.6447  1.1283  1.1283  0.9745  0.9745  0.9425
  0.9425  0.8951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3058.15403731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84493969
  PAW double counting   =      5919.28023358    -5857.84964736
  entropy T*S    EENTRO =         0.01444078
  eigenvalues    EBANDS =      -566.60206094
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33890398 eV

  energy without entropy =      -91.35334477  energy(sigma->0) =      -91.34371758


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




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



 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.8708490E-04  (-0.8145357E-06)
 number of electron      50.0000092 magnetization 
 augmentation part        2.0670658 magnetization 

 Broyden mixing:
  rms(total) = 0.56822E-03    rms(broyden)= 0.56812E-03
  rms(prec ) = 0.80577E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1041
  7.4466  4.1845  2.5637  2.5637  1.8458  1.1490  1.1490  1.1755  1.1755  1.0944
  1.0944  0.9558  0.9558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3058.12478504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84330599
  PAW double counting   =      5918.14117487    -5856.71025724
  entropy T*S    EENTRO =         0.01445400
  eigenvalues    EBANDS =      -566.63011121
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33899107 eV

  energy without entropy =      -91.35344507  energy(sigma->0) =      -91.34380907


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




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



 eigenvalue-minimisations  :   537
 total energy-change (2. order) :-0.1422791E-03  (-0.3371846E-05)
 number of electron      50.0000092 magnetization 
 augmentation part        2.0669862 magnetization 

 Broyden mixing:
  rms(total) = 0.62911E-03    rms(broyden)= 0.62838E-03
  rms(prec ) = 0.80451E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0365
  7.6029  4.4183  2.5708  2.5708  1.8670  1.1334  1.1334  1.1558  1.1558  1.2253
  0.9626  0.9626  0.9072  0.8459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3058.10789978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84293244
  PAW double counting   =      5917.45257907    -5856.02180266
  entropy T*S    EENTRO =         0.01446771
  eigenvalues    EBANDS =      -566.64663770
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33913335 eV

  energy without entropy =      -91.35360106  energy(sigma->0) =      -91.34395592


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




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



 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.6395097E-05  (-0.2067185E-06)
 number of electron      50.0000092 magnetization 
 augmentation part        2.0669862 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1090.49207638
  -Hartree energ DENC   =     -3058.11488100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84333778
  PAW double counting   =      5917.82624684    -5856.39549012
  entropy T*S    EENTRO =         0.01445943
  eigenvalues    EBANDS =      -566.64004026
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33913974 eV

  energy without entropy =      -91.35359917  energy(sigma->0) =      -91.34395955


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




 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 -79.6900       2 -79.7302       3 -79.7189       4 -79.6959       5 -93.1056
       6 -93.1564       7 -93.1520       8 -93.1710       9 -39.6626      10 -39.6391
      11 -39.6637      12 -39.6110      13 -39.7444      14 -39.6840      15 -40.4054
      16 -39.7202      17 -39.6715      18 -40.4130
 
 
 
 E-fermi :  -5.6944     XC(G=0):  -2.5865     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3271      2.00000
      2     -23.7936      2.00000
      3     -23.7854      2.00000
      4     -23.2345      2.00000
      5     -14.3192      2.00000
      6     -13.1735      2.00000
      7     -12.9856      2.00000
      8     -11.0864      2.00000
      9     -10.2826      2.00000
     10      -9.6028      2.00000
     11      -9.2926      2.00000
     12      -9.2242      2.00000
     13      -9.1508      2.00000
     14      -9.0704      2.00000
     15      -8.7397      2.00000
     16      -8.6372      2.00000
     17      -8.2026      2.00000
     18      -7.5830      2.00000
     19      -7.4779      2.00000
     20      -7.2402      2.00000
     21      -7.0769      2.00000
     22      -6.8223      2.00000
     23      -6.1833      2.00296
     24      -6.1559      2.00525
     25      -5.8574      1.98738
     26       0.1722      0.00000
     27       0.3697      0.00000
     28       0.5606      0.00000
     29       0.5769      0.00000
     30       0.7670      0.00000
     31       1.3121      0.00000
     32       1.3696      0.00000
     33       1.5127      0.00000
     34       1.5602      0.00000
     35       1.8117      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3275      2.00000
      2     -23.7942      2.00000
      3     -23.7859      2.00000
      4     -23.2349      2.00000
      5     -14.3194      2.00000
      6     -13.1737      2.00000
      7     -12.9861      2.00000
      8     -11.0870      2.00000
      9     -10.2811      2.00000
     10      -9.6043      2.00000
     11      -9.2921      2.00000
     12      -9.2264      2.00000
     13      -9.1510      2.00000
     14      -9.0710      2.00000
     15      -8.7394      2.00000
     16      -8.6379      2.00000
     17      -8.2032      2.00000
     18      -7.5837      2.00000
     19      -7.4792      2.00000
     20      -7.2409      2.00000
     21      -7.0774      2.00000
     22      -6.8235      2.00000
     23      -6.1840      2.00292
     24      -6.1543      2.00541
     25      -5.8630      2.00031
     26       0.3166      0.00000
     27       0.3405      0.00000
     28       0.5381      0.00000
     29       0.7336      0.00000
     30       0.7556      0.00000
     31       0.9382      0.00000
     32       1.3865      0.00000
     33       1.4985      0.00000
     34       1.5956      0.00000
     35       1.7705      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3276      2.00000
      2     -23.7941      2.00000
      3     -23.7859      2.00000
      4     -23.2349      2.00000
      5     -14.3188      2.00000
      6     -13.1740      2.00000
      7     -12.9876      2.00000
      8     -11.0854      2.00000
      9     -10.2425      2.00000
     10      -9.6107      2.00000
     11      -9.4713      2.00000
     12      -9.2373      2.00000
     13      -9.1631      2.00000
     14      -8.8890      2.00000
     15      -8.7234      2.00000
     16      -8.6355      2.00000
     17      -8.2184      2.00000
     18      -7.5854      2.00000
     19      -7.4790      2.00000
     20      -7.2350      2.00000
     21      -7.0772      2.00000
     22      -6.8490      2.00000
     23      -6.1862      2.00278
     24      -6.1559      2.00525
     25      -5.8546      1.98053
     26       0.2595      0.00000
     27       0.4034      0.00000
     28       0.4961      0.00000
     29       0.6356      0.00000
     30       0.9525      0.00000
     31       1.0607      0.00000
     32       1.3867      0.00000
     33       1.5830      0.00000
     34       1.6600      0.00000
     35       1.7679      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3276      2.00000
      2     -23.7942      2.00000
      3     -23.7858      2.00000
      4     -23.2350      2.00000
      5     -14.3193      2.00000
      6     -13.1738      2.00000
      7     -12.9859      2.00000
      8     -11.0869      2.00000
      9     -10.2826      2.00000
     10      -9.6036      2.00000
     11      -9.2931      2.00000
     12      -9.2248      2.00000
     13      -9.1512      2.00000
     14      -9.0712      2.00000
     15      -8.7402      2.00000
     16      -8.6370      2.00000
     17      -8.2036      2.00000
     18      -7.5837      2.00000
     19      -7.4787      2.00000
     20      -7.2407      2.00000
     21      -7.0766      2.00000
     22      -6.8232      2.00000
     23      -6.1855      2.00282
     24      -6.1558      2.00526
     25      -5.8595      1.99235
     26       0.2539      0.00000
     27       0.4927      0.00000
     28       0.5371      0.00000
     29       0.6895      0.00000
     30       0.7510      0.00000
     31       0.7897      0.00000
     32       1.3550      0.00000
     33       1.4996      0.00000
     34       1.7077      0.00000
     35       1.7722      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3275      2.00000
      2     -23.7941      2.00000
      3     -23.7859      2.00000
      4     -23.2348      2.00000
      5     -14.3188      2.00000
      6     -13.1739      2.00000
      7     -12.9877      2.00000
      8     -11.0854      2.00000
      9     -10.2406      2.00000
     10      -9.6113      2.00000
     11      -9.4715      2.00000
     12      -9.2389      2.00000
     13      -9.1633      2.00000
     14      -8.8882      2.00000
     15      -8.7231      2.00000
     16      -8.6355      2.00000
     17      -8.2184      2.00000
     18      -7.5852      2.00000
     19      -7.4793      2.00000
     20      -7.2348      2.00000
     21      -7.0772      2.00000
     22      -6.8490      2.00000
     23      -6.1865      2.00276
     24      -6.1535      2.00550
     25      -5.8594      1.99228
     26       0.3541      0.00000
     27       0.4702      0.00000
     28       0.5430      0.00000
     29       0.6214      0.00000
     30       0.9506      0.00000
     31       1.0500      0.00000
     32       1.3180      0.00000
     33       1.4480      0.00000
     34       1.5162      0.00000
     35       1.7225      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.3275      2.00000
      2     -23.7941      2.00000
      3     -23.7859      2.00000
      4     -23.2349      2.00000
      5     -14.3188      2.00000
      6     -13.1739      2.00000
      7     -12.9876      2.00000
      8     -11.0854      2.00000
      9     -10.2422      2.00000
     10      -9.6109      2.00000
     11      -9.4715      2.00000
     12      -9.2373      2.00000
     13      -9.1635      2.00000
     14      -8.8887      2.00000
     15      -8.7235      2.00000
     16      -8.6348      2.00000
     17      -8.2188      2.00000
     18      -7.5854      2.00000
     19      -7.4787      2.00000
     20      -7.2344      2.00000
     21      -7.0763      2.00000
     22      -6.8490      2.00000
     23      -6.1878      2.00268
     24      -6.1550      2.00534
     25      -5.8559      1.98385
     26       0.3408      0.00000
     27       0.3633      0.00000
     28       0.5728      0.00000
     29       0.7137      0.00000
     30       0.9493      0.00000
     31       1.0614      0.00000
     32       1.3519      0.00000
     33       1.4258      0.00000
     34       1.5111      0.00000
     35       1.6654      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3276      2.00000
      2     -23.7941      2.00000
      3     -23.7858      2.00000
      4     -23.2349      2.00000
      5     -14.3194      2.00000
      6     -13.1737      2.00000
      7     -12.9861      2.00000
      8     -11.0870      2.00000
      9     -10.2808      2.00000
     10      -9.6045      2.00000
     11      -9.2920      2.00000
     12      -9.2264      2.00000
     13      -9.1511      2.00000
     14      -9.0713      2.00000
     15      -8.7395      2.00000
     16      -8.6373      2.00000
     17      -8.2038      2.00000
     18      -7.5836      2.00000
     19      -7.4789      2.00000
     20      -7.2406      2.00000
     21      -7.0766      2.00000
     22      -6.8234      2.00000
     23      -6.1855      2.00282
     24      -6.1535      2.00550
     25      -5.8644      2.00337
     26       0.2930      0.00000
     27       0.4208      0.00000
     28       0.5604      0.00000
     29       0.7557      0.00000
     30       0.9063      0.00000
     31       0.9727      0.00000
     32       1.1428      0.00000
     33       1.4280      0.00000
     34       1.6927      0.00000
     35       1.7517      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.3272      2.00000
      2     -23.7937      2.00000
      3     -23.7855      2.00000
      4     -23.2345      2.00000
      5     -14.3187      2.00000
      6     -13.1737      2.00000
      7     -12.9875      2.00000
      8     -11.0849      2.00000
      9     -10.2402      2.00000
     10      -9.6111      2.00000
     11      -9.4711      2.00000
     12      -9.2385      2.00000
     13      -9.1634      2.00000
     14      -8.8878      2.00000
     15      -8.7228      2.00000
     16      -8.6345      2.00000
     17      -8.2186      2.00000
     18      -7.5848      2.00000
     19      -7.4787      2.00000
     20      -7.2337      2.00000
     21      -7.0761      2.00000
     22      -6.8480      2.00000
     23      -6.1875      2.00270
     24      -6.1521      2.00566
     25      -5.8603      1.99433
     26       0.3657      0.00000
     27       0.4448      0.00000
     28       0.5598      0.00000
     29       0.6764      0.00000
     30       1.0673      0.00000
     31       1.2228      0.00000
     32       1.2946      0.00000
     33       1.4630      0.00000
     34       1.5724      0.00000
     35       1.6052      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  -0.039  -0.022   0.002   0.049   0.028  -0.002
-16.762  20.569   0.049   0.028  -0.002  -0.062  -0.035   0.003
 -0.039   0.049 -10.246   0.010  -0.037  12.656  -0.013   0.049
 -0.022   0.028   0.010 -10.249   0.061  -0.013  12.660  -0.082
  0.002  -0.002  -0.037   0.061 -10.350   0.049  -0.082  12.795
  0.049  -0.062  12.656  -0.013   0.049 -15.552   0.018  -0.066
  0.028  -0.035  -0.013  12.660  -0.082   0.018 -15.557   0.110
 -0.002   0.003   0.049  -0.082  12.795  -0.066   0.110 -15.739
 total augmentation occupancy for first ion, spin component:           1
  3.017   0.577   0.137   0.076  -0.009   0.056   0.031  -0.003
  0.577   0.140   0.126   0.071  -0.006   0.025   0.014  -0.001
  0.137   0.126   2.261  -0.023   0.072   0.276  -0.014   0.050
  0.076   0.071  -0.023   2.290  -0.117  -0.014   0.285  -0.083
 -0.009  -0.006   0.072  -0.117   2.480   0.050  -0.083   0.421
  0.056   0.025   0.276  -0.014   0.050   0.038  -0.004   0.014
  0.031   0.014  -0.014   0.285  -0.083  -0.004   0.041  -0.023
 -0.003  -0.001   0.050  -0.083   0.421   0.014  -0.023   0.080


------------------------ 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     239.89829  1291.54436  -440.95268   -84.55894   -85.41003  -686.84330
  Hartree   915.23810  1725.22958   417.66189   -60.42669   -53.53822  -446.52044
  E(xc)    -204.57365  -203.92767  -204.94727    -0.02220    -0.13424    -0.59069
  Local   -1732.71364 -3572.19161  -569.38215   144.39997   133.61727  1110.51895
  n-local    14.93707    13.53602    15.46749    -0.00611     0.24069     0.67863
  augment     7.58445     6.99787     8.09069     0.04196     0.11960     0.72755
  Kinetic   749.20486   728.70466   763.43507     0.42402     5.18759    21.95755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.8914592     -2.5737377     -3.0939050     -0.1479926      0.0826576     -0.0717653
  in kB       -4.6326303     -4.1235842     -4.9569845     -0.2371103      0.1324321     -0.1149808
  external PRESSURE =      -4.5710663 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
 -----------------------------------------------------------------------------------------------
   -.361E+02 0.185E+03 0.638E+02   0.368E+02 -.201E+03 -.728E+02   -.593E+00 0.159E+02 0.889E+01   -.300E-03 -.729E-03 0.320E-03
   -.161E+03 -.508E+02 0.106E+03   0.170E+03 0.538E+02 -.113E+03   -.880E+01 -.288E+01 0.680E+01   0.468E-04 0.180E-03 -.226E-03
   0.912E+02 0.504E+02 -.183E+03   -.896E+02 -.548E+02 0.200E+03   -.166E+01 0.440E+01 -.172E+02   0.388E-03 -.379E-03 0.199E-02
   0.116E+03 -.148E+03 0.560E+02   -.131E+03 0.156E+03 -.686E+02   0.159E+02 -.816E+01 0.125E+02   -.760E-03 0.431E-03 0.246E-03
   0.112E+03 0.142E+03 -.247E+02   -.114E+03 -.144E+03 0.246E+02   0.239E+01 0.236E+01 0.104E+00   -.865E-03 0.143E-02 0.177E-02
   -.167E+03 0.838E+02 0.429E+02   0.170E+03 -.852E+02 -.429E+02   -.316E+01 0.133E+01 0.484E-01   0.860E-03 -.114E-02 -.223E-05
   0.104E+03 -.945E+02 -.133E+03   -.105E+03 0.964E+02 0.136E+03   0.116E+01 -.188E+01 -.218E+01   0.273E-03 -.168E-02 0.364E-03
   -.704E+02 -.153E+03 0.774E+02   0.715E+02 0.156E+03 -.782E+02   -.117E+01 -.306E+01 0.898E+00   -.977E-03 0.161E-02 0.143E-03
   0.870E+01 0.389E+02 -.345E+02   -.864E+01 -.413E+02 0.367E+02   -.326E-01 0.239E+01 -.217E+01   -.735E-04 -.100E-03 0.189E-03
   0.443E+02 0.180E+02 0.272E+02   -.467E+02 -.183E+02 -.293E+02   0.239E+01 0.309E+00 0.208E+01   -.155E-03 0.119E-05 0.121E-04
   -.286E+02 0.227E+02 0.418E+02   0.296E+02 -.239E+02 -.445E+02   -.111E+01 0.117E+01 0.274E+01   0.162E-03 -.187E-03 -.300E-03
   -.441E+02 0.127E+02 -.285E+02   0.462E+02 -.130E+02 0.308E+02   -.208E+01 0.311E+00 -.234E+01   0.178E-03 -.423E-04 0.228E-03
   0.500E+02 -.165E+02 -.129E+02   -.532E+02 0.172E+02 0.129E+02   0.314E+01 -.641E+00 -.421E-01   -.809E-04 -.445E-04 0.165E-03
   -.989E+01 -.253E+02 -.483E+02   0.114E+02 0.265E+02 0.508E+02   -.151E+01 -.128E+01 -.247E+01   0.284E-04 0.263E-04 0.155E-03
   0.267E+01 -.138E+02 0.177E+02   -.108E+01 0.176E+02 -.203E+02   -.164E+01 -.383E+01 0.271E+01   0.149E-03 0.330E-04 0.480E-05
   0.115E+01 -.263E+02 0.481E+02   -.173E+01 0.274E+02 -.510E+02   0.590E+00 -.112E+01 0.296E+01   -.363E-04 0.224E-03 -.227E-03
   -.342E+02 -.374E+02 -.162E+02   0.360E+02 0.393E+02 0.179E+02   -.183E+01 -.194E+01 -.169E+01   -.499E-04 0.256E-03 0.990E-04
   0.183E+02 0.524E+01 -.823E+01   -.199E+02 -.897E+01 0.108E+02   0.166E+01 0.386E+01 -.269E+01   0.110E-03 -.672E-04 0.126E-03
 -----------------------------------------------------------------------------------------------
   -.361E+01 -.724E+01 -.899E+01   0.000E+00 0.231E-13 0.107E-13   0.359E+01 0.722E+01 0.899E+01   -.110E-02 -.180E-03 0.506E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74052      2.12357      4.94206         0.171958     -0.024196     -0.111177
      5.80258      4.52687      4.30934         0.044509      0.097292     -0.056251
      3.19106      3.55178      6.62578        -0.037463      0.031892      0.124832
      3.58812      5.79345      5.18068         0.048971      0.058281     -0.033696
      3.34523      2.14184      5.80075        -0.064673      0.001254      0.018111
      6.11044      2.93555      4.53209         0.007191     -0.047772      0.043928
      2.96147      5.17541      6.57303         0.065468      0.016598     -0.022069
      5.04487      5.97588      4.42555        -0.058755     -0.104772      0.082826
      3.36228      1.04375      6.79701         0.028303     -0.018455      0.021915
      2.22666      1.99947      4.83464        -0.079694     -0.025680     -0.031787
      6.62941      2.38107      3.24994        -0.059840     -0.010194      0.081847
      7.09685      2.78943      5.64194        -0.003066      0.015729     -0.055036
      1.50729      5.47402      6.59145        -0.017832      0.019992     -0.023740
      3.67294      5.77475      7.73592        -0.028443     -0.026681      0.024455
      3.19247      9.11942      4.68831        -0.053256     -0.116107      0.069251
      4.77622      6.49239      3.05989         0.008058      0.013063      0.010128
      5.90980      6.89114      5.22420        -0.023755     -0.008512     -0.037219
      2.94264      8.53539      5.09799         0.052319      0.128266     -0.106317
 -----------------------------------------------------------------------------------
    total drift:                               -0.023118     -0.020584      0.007650


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -91.3391397435 eV

  energy  without entropy=      -91.3535991746  energy(sigma->0) =      -91.34395955
 


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




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



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        1.235   2.978   0.005   4.217
    2        1.231   2.987   0.004   4.222
    3        1.235   2.978   0.005   4.218
    4        1.238   2.966   0.005   4.210
    5        0.673   0.960   0.311   1.944
    6        0.670   0.953   0.309   1.931
    7        0.673   0.959   0.306   1.938
    8        0.672   0.953   0.304   1.929
    9        0.153   0.001   0.000   0.153
   10        0.153   0.001   0.000   0.153
   11        0.152   0.001   0.000   0.152
   12        0.152   0.001   0.000   0.153
   13        0.152   0.001   0.000   0.153
   14        0.152   0.001   0.000   0.153
   15        0.156   0.001   0.000   0.158
   16        0.152   0.001   0.000   0.153
   17        0.152   0.001   0.000   0.152
   18        0.155   0.001   0.000   0.157
--------------------------------------------------
tot           9.16   15.74    1.25   26.15
 

 total amount of memory used by VASP MPI-rank0   218265. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1515. 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):      147.175
                            User time (sec):      146.419
                          System time (sec):        0.756
                         Elapsed time (sec):      147.333
  
                   Maximum memory used (kb):      881236.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       153570
                          Major page faults:            0
                 Voluntary context switches:         2304