./iterations/neb0_image06_iter167_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  04:16:47
 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  0.227  0.485-   6 1.64   5 1.65
   2  0.568  0.472  0.446-   6 1.62   8 1.62
   3  0.305  0.356  0.661-   7 1.64   5 1.65
   4  0.331  0.576  0.509-   7 1.66   8 1.70
   5  0.331  0.222  0.567-   9 1.48  10 1.49   1 1.65   3 1.65
   6  0.608  0.316  0.453-  11 1.50  12 1.50   2 1.62   1 1.64
   7  0.285  0.518  0.657-  14 1.49  13 1.50   3 1.64   4 1.66
   8  0.485  0.612  0.445-  16 1.49  17 1.51   2 1.62   4 1.70
   9  0.338  0.107  0.660-   5 1.48
  10  0.225  0.207  0.464-   5 1.49
  11  0.663  0.282  0.317-   6 1.50
  12  0.709  0.296  0.563-   6 1.50
  13  0.142  0.541  0.699-   7 1.50
  14  0.374  0.583  0.757-   7 1.49
  15  0.393  0.818  0.516-  18 0.76
  16  0.471  0.657  0.304-   8 1.49
  17  0.579  0.703  0.520-   8 1.51
  18  0.328  0.780  0.509-  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)
     0.474238610  0.227236050  0.485373720
     0.567695490  0.472154830  0.445768730
     0.304899710  0.355747110  0.660506380
     0.331342910  0.576090780  0.508639700
     0.331309350  0.222141950  0.567425200
     0.608373180  0.315615930  0.452615850
     0.284893250  0.518270020  0.657221750
     0.485077870  0.612063830  0.445026360
     0.338111420  0.106609850  0.659756440
     0.224861640  0.206668840  0.464474430
     0.663277820  0.281523840  0.317106570
     0.708517560  0.295833120  0.563160060
     0.142341840  0.541393390  0.698584820
     0.374123200  0.583255950  0.757114680
     0.392938130  0.817942570  0.515621320
     0.471050440  0.657106220  0.303841220
     0.579285290  0.703112060  0.519846860
     0.327748210  0.779751490  0.508973960

  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) 
   0.47423861  0.22723605  0.48537372
   0.56769549  0.47215483  0.44576873
   0.30489971  0.35574711  0.66050638
   0.33134291  0.57609078  0.50863970
   0.33130935  0.22214195  0.56742520
   0.60837318  0.31561593  0.45261585
   0.28489325  0.51827002  0.65722175
   0.48507787  0.61206383  0.44502636
   0.33811142  0.10660985  0.65975644
   0.22486164  0.20666884  0.46447443
   0.66327782  0.28152384  0.31710657
   0.70851756  0.29583312  0.56316006
   0.14234184  0.54139339  0.69858482
   0.37412320  0.58325595  0.75711468
   0.39293813  0.81794257  0.51562132
   0.47105044  0.65710622  0.30384122
   0.57928529  0.70311206  0.51984686
   0.32774821  0.77975149  0.50897396
 
 position of ions in cartesian coordinates  (Angst):
   4.74238610  2.27236050  4.85373720
   5.67695490  4.72154830  4.45768730
   3.04899710  3.55747110  6.60506380
   3.31342910  5.76090780  5.08639700
   3.31309350  2.22141950  5.67425200
   6.08373180  3.15615930  4.52615850
   2.84893250  5.18270020  6.57221750
   4.85077870  6.12063830  4.45026360
   3.38111420  1.06609850  6.59756440
   2.24861640  2.06668840  4.64474430
   6.63277820  2.81523840  3.17106570
   7.08517560  2.95833120  5.63160060
   1.42341840  5.41393390  6.98584820
   3.74123200  5.83255950  7.57114680
   3.92938130  8.17942570  5.15621320
   4.71050440  6.57106220  3.03841220
   5.79285290  7.03112060  5.19846860
   3.27748210  7.79751490  5.08973960
 


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


 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         1345
 Maximum index for augmentation-charges         4071 (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  :   640
 total energy-change (2. order) : 0.3709469E+03  (-0.1434398E+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  =      1140.40584190
  -Hartree energ DENC   =     -2931.79676886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.41256997
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.01981046
  eigenvalues    EBANDS =      -270.77972846
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       370.94692209 eV

  energy without entropy =      370.96673255  energy(sigma->0) =      370.95352557


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




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



 eigenvalue-minimisations  :   877
 total energy-change (2. order) :-0.3674621E+03  (-0.3557973E+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  =      1140.40584190
  -Hartree energ DENC   =     -2931.79676886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.41256997
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00476795
  eigenvalues    EBANDS =      -638.26637494
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.48485401 eV

  energy without entropy =        3.48008606  energy(sigma->0) =        3.48326470


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




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



 eigenvalue-minimisations  :   682
 total energy-change (2. order) :-0.9943517E+02  (-0.9910135E+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  =      1140.40584190
  -Hartree energ DENC   =     -2931.79676886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.41256997
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01618831
  eigenvalues    EBANDS =      -737.71296398
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.95031466 eV

  energy without entropy =      -95.96650297  energy(sigma->0) =      -95.95571076


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4548751E+01  (-0.4536416E+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  =      1140.40584190
  -Hartree energ DENC   =     -2931.79676886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.41256997
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02220257
  eigenvalues    EBANDS =      -742.26772935
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.49906577 eV

  energy without entropy =     -100.52126834  energy(sigma->0) =     -100.50646663


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.9022511E-01  (-0.9017522E-01)
 number of electron      49.9999895 magnetization 
 augmentation part        2.6979492 magnetization 

 Broyden mixing:
  rms(total) = 0.22577E+01    rms(broyden)= 0.22568E+01
  rms(prec ) = 0.27587E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -2931.79676886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.41256997
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02190997
  eigenvalues    EBANDS =      -742.35766185
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.58929088 eV

  energy without entropy =     -100.61120085  energy(sigma->0) =     -100.59659420


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




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



 eigenvalue-minimisations  :   717
 total energy-change (2. order) : 0.8568918E+01  (-0.3074799E+01)
 number of electron      49.9999911 magnetization 
 augmentation part        2.1321196 magnetization 

 Broyden mixing:
  rms(total) = 0.11809E+01    rms(broyden)= 0.11805E+01
  rms(prec ) = 0.13112E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1888
  1.1888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3033.48808639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.13417927
  PAW double counting   =      3139.82408027    -3078.19756645
  entropy T*S    EENTRO =         0.02198125
  eigenvalues    EBANDS =      -637.35595442
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -92.02037337 eV

  energy without entropy =      -92.04235462  energy(sigma->0) =      -92.02770045


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8190786E+00  (-0.1725723E+00)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0421015 magnetization 

 Broyden mixing:
  rms(total) = 0.48000E+00    rms(broyden)= 0.47993E+00
  rms(prec ) = 0.58467E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2665
  1.1224  1.4107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3060.21099676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.25194469
  PAW double counting   =      4832.14265415    -4770.63869115
  entropy T*S    EENTRO =         0.01923605
  eigenvalues    EBANDS =      -611.80643485
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.20129477 eV

  energy without entropy =      -91.22053082  energy(sigma->0) =      -91.20770679


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.3736999E+00  (-0.5352625E-01)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0633129 magnetization 

 Broyden mixing:
  rms(total) = 0.16826E+00    rms(broyden)= 0.16825E+00
  rms(prec ) = 0.22914E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4691
  2.1891  1.1091  1.1091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3075.60326963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.48500041
  PAW double counting   =      5559.67082842    -5498.16856534
  entropy T*S    EENTRO =         0.01643538
  eigenvalues    EBANDS =      -597.26901716
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.82759483 eV

  energy without entropy =      -90.84403021  energy(sigma->0) =      -90.83307329


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.8990049E-01  (-0.1305762E-01)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0645417 magnetization 

 Broyden mixing:
  rms(total) = 0.42213E-01    rms(broyden)= 0.42189E-01
  rms(prec ) = 0.86627E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5289
  2.3826  1.0900  1.0900  1.5528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3091.99879757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.50295061
  PAW double counting   =      5861.36047762    -5799.91424119
  entropy T*S    EENTRO =         0.01528021
  eigenvalues    EBANDS =      -581.74435711
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.73769434 eV

  energy without entropy =      -90.75297455  energy(sigma->0) =      -90.74278774


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




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



 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.9936829E-02  (-0.3597823E-02)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0560844 magnetization 

 Broyden mixing:
  rms(total) = 0.28088E-01    rms(broyden)= 0.28079E-01
  rms(prec ) = 0.53725E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6474
  2.4979  2.4979  0.9492  1.1460  1.1460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3101.02418307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.85450230
  PAW double counting   =      5874.31123434    -5812.87601813
  entropy T*S    EENTRO =         0.01517540
  eigenvalues    EBANDS =      -573.04946143
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.72775751 eV

  energy without entropy =      -90.74293291  energy(sigma->0) =      -90.73281598


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




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



 eigenvalue-minimisations  :   602
 total energy-change (2. order) :-0.4018945E-02  (-0.8948475E-03)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0613018 magnetization 

 Broyden mixing:
  rms(total) = 0.13868E-01    rms(broyden)= 0.13861E-01
  rms(prec ) = 0.29874E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5907
  2.6581  2.1603  1.4244  0.9736  1.1638  1.1638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3103.73577968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82559482
  PAW double counting   =      5797.04396364    -5735.56747847
  entropy T*S    EENTRO =         0.01509844
  eigenvalues    EBANDS =      -570.35416830
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.73177645 eV

  energy without entropy =      -90.74687490  energy(sigma->0) =      -90.73680927


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




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



 eigenvalue-minimisations  :   642
 total energy-change (2. order) :-0.2709555E-02  (-0.1793355E-03)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0602253 magnetization 

 Broyden mixing:
  rms(total) = 0.85002E-02    rms(broyden)= 0.84994E-02
  rms(prec ) = 0.19423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7716
  3.5756  2.5277  2.0604  1.1303  1.1303  0.9885  0.9885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3106.20683152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.91006960
  PAW double counting   =      5814.37928289    -5752.90273289
  entropy T*S    EENTRO =         0.01486125
  eigenvalues    EBANDS =      -567.97012843
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.73448601 eV

  energy without entropy =      -90.74934725  energy(sigma->0) =      -90.73943976


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




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



 eigenvalue-minimisations  :   633
 total energy-change (2. order) :-0.4136116E-02  (-0.1843653E-03)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0604629 magnetization 

 Broyden mixing:
  rms(total) = 0.65011E-02    rms(broyden)= 0.64990E-02
  rms(prec ) = 0.11122E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6877
  3.5615  2.4729  2.1133  0.9299  1.1032  1.1032  1.1089  1.1089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3108.08850261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.92035268
  PAW double counting   =      5807.11145334    -5745.62675413
  entropy T*S    EENTRO =         0.01474007
  eigenvalues    EBANDS =      -566.11090457
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.73862213 eV

  energy without entropy =      -90.75336220  energy(sigma->0) =      -90.74353548


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




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



 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2920343E-02  (-0.1025483E-03)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0596962 magnetization 

 Broyden mixing:
  rms(total) = 0.39836E-02    rms(broyden)= 0.39802E-02
  rms(prec ) = 0.71713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8505
  5.1477  2.6399  2.2848  1.3810  1.1226  1.1226  1.0367  1.0367  0.8824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3108.62872852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.92881509
  PAW double counting   =      5812.20848885    -5750.72724872
  entropy T*S    EENTRO =         0.01498327
  eigenvalues    EBANDS =      -565.57884553
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.74154247 eV

  energy without entropy =      -90.75652574  energy(sigma->0) =      -90.74653689


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




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



 eigenvalue-minimisations  :   631
 total energy-change (2. order) :-0.2091481E-02  (-0.3832392E-04)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0591905 magnetization 

 Broyden mixing:
  rms(total) = 0.44706E-02    rms(broyden)= 0.44697E-02
  rms(prec ) = 0.62607E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8473
  5.7030  2.7128  2.3186  1.7323  1.1060  1.1060  0.9414  0.9414  0.9556  0.9556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3109.02913549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.93285716
  PAW double counting   =      5816.23765037    -5754.75810679
  entropy T*S    EENTRO =         0.01497699
  eigenvalues    EBANDS =      -565.18286929
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.74363395 eV

  energy without entropy =      -90.75861094  energy(sigma->0) =      -90.74862628


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




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



 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.1082032E-02  (-0.3092392E-04)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0591274 magnetization 

 Broyden mixing:
  rms(total) = 0.20179E-02    rms(broyden)= 0.20160E-02
  rms(prec ) = 0.31078E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9719
  6.7231  3.1000  2.5632  1.9602  1.1632  1.1632  1.1203  0.9984  0.8940  1.0025
  1.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3109.05239891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.92942559
  PAW double counting   =      5815.26540055    -5753.78566810
  entropy T*S    EENTRO =         0.01487795
  eigenvalues    EBANDS =      -565.15734616
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.74471598 eV

  energy without entropy =      -90.75959393  energy(sigma->0) =      -90.74967530


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




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



 eigenvalue-minimisations  :   658
 total energy-change (2. order) :-0.9130288E-03  (-0.1745406E-04)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0598531 magnetization 

 Broyden mixing:
  rms(total) = 0.15063E-02    rms(broyden)= 0.15051E-02
  rms(prec ) = 0.19932E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9862
  7.0476  3.4918  2.5227  2.1680  1.4419  1.1535  1.1535  0.9208  1.0240  1.0240
  0.9435  0.9435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3108.92945854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.92083962
  PAW double counting   =      5813.09504288    -5751.61345406
  entropy T*S    EENTRO =         0.01487378
  eigenvalues    EBANDS =      -565.27446579
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.74562901 eV

  energy without entropy =      -90.76050279  energy(sigma->0) =      -90.75058694


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




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



 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2699353E-03  (-0.2140448E-05)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0598028 magnetization 

 Broyden mixing:
  rms(total) = 0.10226E-02    rms(broyden)= 0.10225E-02
  rms(prec ) = 0.13171E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0724
  7.5489  4.1332  2.7258  2.4424  1.7947  1.0110  1.0110  1.1533  1.1533  1.0542
  1.0542  0.9296  0.9296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3108.92919265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.92047770
  PAW double counting   =      5812.27228928    -5750.79075004
  entropy T*S    EENTRO =         0.01488092
  eigenvalues    EBANDS =      -565.27459724
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.74589895 eV

  energy without entropy =      -90.76077986  energy(sigma->0) =      -90.75085925


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




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



 eigenvalue-minimisations  :   527
 total energy-change (2. order) :-0.1519426E-03  (-0.3043932E-05)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0596051 magnetization 

 Broyden mixing:
  rms(total) = 0.30711E-03    rms(broyden)= 0.30644E-03
  rms(prec ) = 0.42646E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9647
  7.5320  4.1859  2.6806  2.4293  1.8238  1.0209  1.0209  1.1318  1.1318  0.9366
  0.9366  1.0315  1.0315  0.6128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3108.91539143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.92057291
  PAW double counting   =      5812.77194810    -5751.29044055
  entropy T*S    EENTRO =         0.01490476
  eigenvalues    EBANDS =      -565.28863776
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.74605089 eV

  energy without entropy =      -90.76095565  energy(sigma->0) =      -90.75101914


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




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



 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1622055E-04  (-0.3939273E-06)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0596436 magnetization 

 Broyden mixing:
  rms(total) = 0.21734E-03    rms(broyden)= 0.21718E-03
  rms(prec ) = 0.30643E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0275
  7.7611  4.6328  2.6537  2.6537  1.9587  1.0242  1.0242  1.1778  1.1778  1.3183
  1.1447  1.1447  0.9370  0.9019  0.9019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3108.90649079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.92024140
  PAW double counting   =      5812.91663149    -5751.43503420
  entropy T*S    EENTRO =         0.01490349
  eigenvalues    EBANDS =      -565.29731160
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.74606711 eV

  energy without entropy =      -90.76097060  energy(sigma->0) =      -90.75103494


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




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



 eigenvalue-minimisations  :   395
 total energy-change (2. order) :-0.2970328E-04  (-0.4147057E-06)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0596787 magnetization 

 Broyden mixing:
  rms(total) = 0.22575E-03    rms(broyden)= 0.22566E-03
  rms(prec ) = 0.29416E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0017
  7.8648  4.8589  2.8881  2.6178  1.9437  1.7077  1.0860  1.0860  1.1430  1.1430
  0.9758  0.9758  0.9370  0.8819  0.9587  0.9587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3108.90328147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.92016779
  PAW double counting   =      5812.95857221    -5751.47703742
  entropy T*S    EENTRO =         0.01490031
  eigenvalues    EBANDS =      -565.30041132
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.74609681 eV

  energy without entropy =      -90.76099713  energy(sigma->0) =      -90.75106358


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




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



 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.3732418E-05  (-0.7501329E-07)
 number of electron      49.9999912 magnetization 
 augmentation part        2.0596787 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1140.40584190
  -Hartree energ DENC   =     -3108.91281408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.92059434
  PAW double counting   =      5813.09169731    -5751.61026264
  entropy T*S    EENTRO =         0.01490027
  eigenvalues    EBANDS =      -565.29120883
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.74610054 eV

  energy without entropy =      -90.76100081  energy(sigma->0) =      -90.75106730


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




 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 -79.6203       2 -79.6387       3 -79.7097       4 -79.6486       5 -93.1176
       6 -93.0747       7 -93.1865       8 -93.3014       9 -39.6272      10 -39.6330
      11 -39.5639      12 -39.5549      13 -39.7616      14 -39.6164      15 -40.6667
      16 -39.7899      17 -39.6752      18 -40.8282
 
 
 
 E-fermi :  -5.6602     XC(G=0):  -2.5678     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2960      2.00000
      2     -23.7931      2.00000
      3     -23.6847      2.00000
      4     -23.1678      2.00000
      5     -14.2596      2.00000
      6     -13.1942      2.00000
      7     -12.8439      2.00000
      8     -11.0990      2.00000
      9     -10.6873      2.00000
     10      -9.7302      2.00000
     11      -9.5750      2.00000
     12      -9.2718      2.00000
     13      -9.1828      2.00000
     14      -8.8441      2.00000
     15      -8.6377      2.00000
     16      -8.4027      2.00000
     17      -8.1734      2.00000
     18      -7.5280      2.00000
     19      -7.4424      2.00000
     20      -7.1502      2.00000
     21      -7.0404      2.00000
     22      -6.5041      2.00000
     23      -6.2112      2.00069
     24      -6.0909      2.00944
     25      -5.8192      1.97761
     26       0.1399      0.00000
     27       0.2231      0.00000
     28       0.4067      0.00000
     29       0.6470      0.00000
     30       0.8585      0.00000
     31       1.3632      0.00000
     32       1.4288      0.00000
     33       1.4625      0.00000
     34       1.5652      0.00000
     35       1.5840      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2964      2.00000
      2     -23.7936      2.00000
      3     -23.6852      2.00000
      4     -23.1683      2.00000
      5     -14.2598      2.00000
      6     -13.1945      2.00000
      7     -12.8444      2.00000
      8     -11.0995      2.00000
      9     -10.6872      2.00000
     10      -9.7285      2.00000
     11      -9.5761      2.00000
     12      -9.2750      2.00000
     13      -9.1833      2.00000
     14      -8.8443      2.00000
     15      -8.6371      2.00000
     16      -8.4034      2.00000
     17      -8.1735      2.00000
     18      -7.5289      2.00000
     19      -7.4437      2.00000
     20      -7.1508      2.00000
     21      -7.0416      2.00000
     22      -6.5053      2.00000
     23      -6.2117      2.00068
     24      -6.0900      2.00959
     25      -5.8236      1.98848
     26       0.1949      0.00000
     27       0.3393      0.00000
     28       0.4003      0.00000
     29       0.6941      0.00000
     30       0.7903      0.00000
     31       1.1397      0.00000
     32       1.4090      0.00000
     33       1.4775      0.00000
     34       1.5663      0.00000
     35       1.7119      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2965      2.00000
      2     -23.7936      2.00000
      3     -23.6852      2.00000
      4     -23.1682      2.00000
      5     -14.2582      2.00000
      6     -13.1957      2.00000
      7     -12.8491      2.00000
      8     -11.0875      2.00000
      9     -10.6698      2.00000
     10      -9.7922      2.00000
     11      -9.5735      2.00000
     12      -9.2718      2.00000
     13      -9.1918      2.00000
     14      -8.8180      2.00000
     15      -8.6341      2.00000
     16      -8.3595      2.00000
     17      -8.1967      2.00000
     18      -7.5238      2.00000
     19      -7.4440      2.00000
     20      -7.1381      2.00000
     21      -7.0418      2.00000
     22      -6.5371      2.00000
     23      -6.2074      2.00076
     24      -6.0909      2.00943
     25      -5.8243      1.99030
     26       0.2439      0.00000
     27       0.3326      0.00000
     28       0.4318      0.00000
     29       0.5521      0.00000
     30       0.9286      0.00000
     31       1.1935      0.00000
     32       1.2685      0.00000
     33       1.5573      0.00000
     34       1.5927      0.00000
     35       1.7146      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2964      2.00000
      2     -23.7937      2.00000
      3     -23.6851      2.00000
      4     -23.1682      2.00000
      5     -14.2598      2.00000
      6     -13.1945      2.00000
      7     -12.8442      2.00000
      8     -11.0995      2.00000
      9     -10.6877      2.00000
     10      -9.7304      2.00000
     11      -9.5759      2.00000
     12      -9.2722      2.00000
     13      -9.1834      2.00000
     14      -8.8438      2.00000
     15      -8.6383      2.00000
     16      -8.4032      2.00000
     17      -8.1741      2.00000
     18      -7.5288      2.00000
     19      -7.4429      2.00000
     20      -7.1509      2.00000
     21      -7.0403      2.00000
     22      -6.5053      2.00000
     23      -6.2132      2.00065
     24      -6.0910      2.00943
     25      -5.8207      1.98146
     26       0.1894      0.00000
     27       0.3051      0.00000
     28       0.5355      0.00000
     29       0.6273      0.00000
     30       0.7692      0.00000
     31       0.8991      0.00000
     32       1.3709      0.00000
     33       1.4906      0.00000
     34       1.6892      0.00000
     35       1.7083      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2964      2.00000
      2     -23.7936      2.00000
      3     -23.6851      2.00000
      4     -23.1682      2.00000
      5     -14.2582      2.00000
      6     -13.1956      2.00000
      7     -12.8493      2.00000
      8     -11.0875      2.00000
      9     -10.6692      2.00000
     10      -9.7901      2.00000
     11      -9.5740      2.00000
     12      -9.2745      2.00000
     13      -9.1919      2.00000
     14      -8.8175      2.00000
     15      -8.6332      2.00000
     16      -8.3595      2.00000
     17      -8.1962      2.00000
     18      -7.5239      2.00000
     19      -7.4446      2.00000
     20      -7.1378      2.00000
     21      -7.0425      2.00000
     22      -6.5373      2.00000
     23      -6.2070      2.00077
     24      -6.0896      2.00967
     25      -5.8281      1.99893
     26       0.2818      0.00000
     27       0.4378      0.00000
     28       0.5118      0.00000
     29       0.5978      0.00000
     30       0.9174      0.00000
     31       1.0149      0.00000
     32       1.3424      0.00000
     33       1.3938      0.00000
     34       1.5382      0.00000
     35       1.6637      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2964      2.00000
      2     -23.7936      2.00000
      3     -23.6852      2.00000
      4     -23.1681      2.00000
      5     -14.2582      2.00000
      6     -13.1956      2.00000
      7     -12.8491      2.00000
      8     -11.0874      2.00000
      9     -10.6698      2.00000
     10      -9.7920      2.00000
     11      -9.5737      2.00000
     12      -9.2718      2.00000
     13      -9.1920      2.00000
     14      -8.8172      2.00000
     15      -8.6343      2.00000
     16      -8.3593      2.00000
     17      -8.1969      2.00000
     18      -7.5238      2.00000
     19      -7.4441      2.00000
     20      -7.1377      2.00000
     21      -7.0412      2.00000
     22      -6.5375      2.00000
     23      -6.2088      2.00073
     24      -6.0899      2.00961
     25      -5.8249      1.99172
     26       0.2539      0.00000
     27       0.3960      0.00000
     28       0.4779      0.00000
     29       0.6526      0.00000
     30       0.9233      0.00000
     31       1.0543      0.00000
     32       1.2692      0.00000
     33       1.3766      0.00000
     34       1.5201      0.00000
     35       1.6841      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2964      2.00000
      2     -23.7935      2.00000
      3     -23.6852      2.00000
      4     -23.1682      2.00000
      5     -14.2598      2.00000
      6     -13.1945      2.00000
      7     -12.8443      2.00000
      8     -11.0994      2.00000
      9     -10.6871      2.00000
     10      -9.7283      2.00000
     11      -9.5764      2.00000
     12      -9.2751      2.00000
     13      -9.1836      2.00000
     14      -8.8435      2.00000
     15      -8.6370      2.00000
     16      -8.4035      2.00000
     17      -8.1738      2.00000
     18      -7.5288      2.00000
     19      -7.4435      2.00000
     20      -7.1507      2.00000
     21      -7.0412      2.00000
     22      -6.5052      2.00000
     23      -6.2129      2.00066
     24      -6.0892      2.00973
     25      -5.8243      1.99010
     26       0.1767      0.00000
     27       0.3503      0.00000
     28       0.5372      0.00000
     29       0.8005      0.00000
     30       0.8857      0.00000
     31       0.9752      0.00000
     32       1.2181      0.00000
     33       1.3871      0.00000
     34       1.5728      0.00000
     35       1.6858      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2960      2.00000
      2     -23.7932      2.00000
      3     -23.6848      2.00000
      4     -23.1678      2.00000
      5     -14.2580      2.00000
      6     -13.1954      2.00000
      7     -12.8491      2.00000
      8     -11.0871      2.00000
      9     -10.6689      2.00000
     10      -9.7898      2.00000
     11      -9.5740      2.00000
     12      -9.2744      2.00000
     13      -9.1918      2.00000
     14      -8.8165      2.00000
     15      -8.6328      2.00000
     16      -8.3592      2.00000
     17      -8.1961      2.00000
     18      -7.5232      2.00000
     19      -7.4441      2.00000
     20      -7.1369      2.00000
     21      -7.0416      2.00000
     22      -6.5365      2.00000
     23      -6.2079      2.00075
     24      -6.0881      2.00993
     25      -5.8281      1.99887
     26       0.2485      0.00000
     27       0.4311      0.00000
     28       0.5883      0.00000
     29       0.7007      0.00000
     30       1.0448      0.00000
     31       1.1519      0.00000
     32       1.2273      0.00000
     33       1.3171      0.00000
     34       1.4128      0.00000
     35       1.7085      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
 13.669 -16.748  -0.039  -0.023   0.002   0.049   0.029  -0.002
-16.748  20.550   0.050   0.029  -0.002  -0.063  -0.037   0.003
 -0.039   0.050 -10.235   0.009  -0.041  12.640  -0.011   0.055
 -0.023   0.029   0.009 -10.231   0.056  -0.011  12.636  -0.075
  0.002  -0.002  -0.041   0.056 -10.337   0.055  -0.075  12.777
  0.049  -0.063  12.640  -0.011   0.055 -15.530   0.015  -0.074
  0.029  -0.037  -0.011  12.636  -0.075   0.015 -15.524   0.101
 -0.002   0.003   0.055  -0.075  12.777  -0.074   0.101 -15.714
 total augmentation occupancy for first ion, spin component:           1
  3.012   0.574   0.140   0.078  -0.008   0.057   0.032  -0.003
  0.574   0.140   0.128   0.074  -0.008   0.026   0.015  -0.002
  0.140   0.128   2.273  -0.030   0.090   0.281  -0.014   0.058
  0.078   0.074  -0.030   2.274  -0.102  -0.014   0.278  -0.076
 -0.008  -0.008   0.090  -0.102   2.472   0.058  -0.076   0.421
  0.057   0.026   0.281  -0.014   0.058   0.039  -0.004   0.016
  0.032   0.015  -0.014   0.278  -0.076  -0.004   0.039  -0.021
 -0.003  -0.002   0.058  -0.076   0.421   0.016  -0.021   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     315.28826  1284.71533  -459.59987   -90.42348   -84.85881  -648.46679
  Hartree   974.21205  1718.89692   415.81343   -63.89580   -61.72458  -429.13558
  E(xc)    -204.32770  -203.84887  -205.00417    -0.06287     0.01495    -0.50805
  Local   -1862.18780 -3561.81913  -550.80913   153.71563   145.84001  1059.76579
  n-local    14.33634    13.71993    15.33882     0.51453    -0.62910    -0.19621
  augment     7.38134     7.09842     8.04810    -0.01529     0.07331     0.66202
  Kinetic   742.31879   735.28651   763.91797    -1.59365     1.29917    19.09449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.4456610      1.5821675     -4.7618013     -1.7609425      0.0149508      1.2156652
  in kB       -8.7249146      2.5349129     -7.6292502     -2.8213421      0.0239539      1.9477112
  external PRESSURE =      -4.6064173 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
 -----------------------------------------------------------------------------------------------
   -.426E+02 0.192E+03 0.717E+02   0.433E+02 -.208E+03 -.811E+02   -.857E+00 0.160E+02 0.940E+01   0.197E-03 -.511E-03 -.348E-04
   -.169E+03 -.602E+02 0.766E+02   0.177E+03 0.641E+02 -.780E+02   -.838E+01 -.390E+01 0.134E+01   0.138E-03 0.187E-03 -.974E-04
   0.989E+02 0.697E+02 -.186E+03   -.100E+03 -.763E+02 0.204E+03   0.148E+01 0.621E+01 -.188E+02   -.181E-03 -.155E-03 0.930E-03
   0.147E+03 -.119E+03 0.807E+02   -.164E+03 0.123E+03 -.978E+02   0.174E+02 -.379E+01 0.171E+02   0.425E-03 0.363E-03 0.510E-03
   0.106E+03 0.147E+03 -.109E+02   -.108E+03 -.150E+03 0.106E+02   0.227E+01 0.326E+01 0.182E+00   -.286E-03 0.440E-03 0.714E-03
   -.177E+03 0.828E+02 0.456E+02   0.179E+03 -.827E+02 -.460E+02   -.199E+01 -.287E+00 0.373E+00   0.247E-03 -.345E-03 -.459E-04
   0.998E+02 -.945E+02 -.139E+03   -.994E+02 0.958E+02 0.142E+03   -.340E+00 -.121E+01 -.329E+01   -.145E-03 -.104E-02 0.115E-02
   -.548E+02 -.160E+03 0.737E+02   0.593E+02 0.161E+03 -.763E+02   -.478E+01 -.121E+01 0.274E+01   0.639E-03 0.692E-03 -.308E-03
   0.744E+01 0.415E+02 -.309E+02   -.734E+01 -.441E+02 0.330E+02   -.169E+00 0.252E+01 -.201E+01   -.249E-04 -.657E-04 0.723E-04
   0.421E+02 0.202E+02 0.302E+02   -.445E+02 -.205E+02 -.323E+02   0.224E+01 0.348E+00 0.221E+01   -.531E-04 -.367E-04 0.373E-05
   -.297E+02 0.174E+02 0.438E+02   0.307E+02 -.182E+02 -.464E+02   -.113E+01 0.646E+00 0.282E+01   0.606E-04 -.620E-04 -.902E-04
   -.439E+02 0.134E+02 -.278E+02   0.458E+02 -.138E+02 0.298E+02   -.204E+01 0.394E+00 -.227E+01   0.665E-04 -.307E-04 0.563E-04
   0.468E+02 -.150E+02 -.232E+02   -.495E+02 0.156E+02 0.237E+02   0.293E+01 -.418E+00 -.956E+00   -.228E-04 -.308E-04 0.128E-03
   -.147E+02 -.261E+02 -.478E+02   0.166E+02 0.275E+02 0.500E+02   -.187E+01 -.139E+01 -.212E+01   -.440E-05 0.203E-04 0.118E-03
   -.131E+02 -.355E+02 -.310E+01   0.171E+02 0.386E+02 0.362E+01   -.420E+01 -.261E+01 -.523E+00   0.385E-04 0.107E-03 0.215E-04
   -.162E+01 -.251E+02 0.499E+02   0.112E+01 0.261E+02 -.528E+02   0.236E+00 -.940E+00 0.305E+01   0.554E-04 0.117E-03 -.105E-03
   -.356E+02 -.371E+02 -.151E+02   0.371E+02 0.388E+02 0.166E+02   -.202E+01 -.178E+01 -.146E+01   -.964E-05 0.111E-03 0.127E-05
   0.302E+02 -.254E+02 0.305E+01   -.345E+02 0.235E+02 -.346E+01   0.441E+01 0.250E+01 0.377E+00   0.521E-04 0.202E-03 0.360E-04
 -----------------------------------------------------------------------------------------------
   -.324E+01 -.144E+02 -.813E+01   -.426E-13 0.888E-13 -.755E-13   0.324E+01 0.144E+02 0.813E+01   0.119E-02 -.393E-04 0.305E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74239      2.27236      4.85374        -0.080251     -0.084650      0.066342
      5.67695      4.72155      4.45769         0.241097      0.066393     -0.040913
      3.04900      3.55747      6.60506         0.129345     -0.383699     -0.148505
      3.31343      5.76091      5.08640         0.524094     -0.104665     -0.067789
      3.31309      2.22142      5.67425         0.173529     -0.056881     -0.062127
      6.08373      3.15616      4.52616         0.230394     -0.221737     -0.072374
      2.84893      5.18270      6.57222         0.116638      0.065655      0.143943
      4.85078      6.12064      4.45026        -0.286463     -0.254037      0.202347
      3.38111      1.06610      6.59756        -0.067539     -0.066500      0.070465
      2.24862      2.06669      4.64474        -0.066202      0.056566      0.074921
      6.63278      2.81524      3.17107        -0.091158     -0.185196      0.278274
      7.08518      2.95833      5.63160        -0.131909     -0.002274     -0.231005
      1.42342      5.41393      6.98585         0.173789      0.185069     -0.479134
      3.74123      5.83256      7.57115         0.057551     -0.075259      0.093154
      3.92938      8.17943      5.15621        -0.241974      0.481530     -0.000075
      4.71050      6.57106      3.03841        -0.258701      0.073847      0.141840
      5.79285      7.03112      5.19847        -0.560131     -0.054590      0.060904
      3.27748      7.79751      5.08974         0.137891      0.560427     -0.030268
 -----------------------------------------------------------------------------------
    total drift:                                0.001831     -0.024125     -0.003892


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.7461005447 eV

  energy  without entropy=      -90.7610008103  energy(sigma->0) =      -90.75106730
 


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




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



volume of typ            1:     0.7 %

volume of typ            2:     2.3 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.236   2.975   0.005   4.215
    2        1.232   3.003   0.004   4.239
    3        1.237   2.973   0.005   4.214
    4        1.242   2.941   0.006   4.189
    5        0.672   0.951   0.302   1.925
    6        0.670   0.958   0.317   1.945
    7        0.672   0.954   0.300   1.926
    8        0.671   0.930   0.291   1.893
    9        0.153   0.001   0.000   0.154
   10        0.152   0.001   0.000   0.153
   11        0.150   0.001   0.000   0.151
   12        0.150   0.001   0.000   0.151
   13        0.150   0.001   0.000   0.150
   14        0.153   0.001   0.000   0.153
   15        0.159   0.001   0.000   0.160
   16        0.151   0.001   0.000   0.152
   17        0.150   0.001   0.000   0.150
   18        0.155   0.001   0.000   0.156
--------------------------------------------------
tot           9.15   15.69    1.23   26.08
 

 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):      159.372
                            User time (sec):      158.465
                          System time (sec):        0.908
                         Elapsed time (sec):      159.561
  
                   Maximum memory used (kb):      886780.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       171989
                          Major page faults:            0
                 Voluntary context switches:         3644