./iterations/neb0_image05_iter76_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  00:01:23
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 0.73 1.11 0.32

 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Si 05Jan2001                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Si 05Jan2001                  :
 energy of atom  2       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.469  0.223  0.486-   5 1.63   6 1.66
   2  0.528  0.477  0.418-   6 1.62   8 1.69
   3  0.328  0.358  0.674-   7 1.64   5 1.66
   4  0.346  0.598  0.549-  18 1.02   7 1.68   8 2.03
   5  0.332  0.226  0.575-   9 1.48  10 1.48   1 1.63   3 1.66
   6  0.589  0.329  0.443-  12 1.49  11 1.49   2 1.62   1 1.66
   7  0.289  0.516  0.684-  13 1.49  14 1.49   3 1.64   4 1.68
   8  0.504  0.645  0.429-  16 1.49  17 1.50  15 1.65   2 1.69   4 2.03
   9  0.328  0.107  0.663-   5 1.48
  10  0.215  0.233  0.483-   5 1.48
  11  0.653  0.277  0.319-   6 1.49
  12  0.687  0.338  0.556-   6 1.49
  13  0.142  0.540  0.678-   7 1.49
  14  0.351  0.572  0.807-   7 1.49
  15  0.394  0.767  0.432-   8 1.65
  16  0.533  0.677  0.287-   8 1.49
  17  0.599  0.696  0.532-   8 1.50
  18  0.323  0.692  0.518-   4 1.02
 
  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)
     0.468752840  0.223229220  0.486188740
     0.527848660  0.477323860  0.417592060
     0.328464280  0.358042810  0.674237740
     0.346291010  0.598261700  0.548879730
     0.331697060  0.225606670  0.574529150
     0.589448140  0.329362950  0.443359380
     0.289100020  0.516462490  0.683627070
     0.503565200  0.644544600  0.428690150
     0.327563880  0.106863980  0.662630170
     0.215491930  0.232790420  0.482993910
     0.652983910  0.276872430  0.318840990
     0.686621570  0.338269750  0.556018670
     0.142000370  0.539990580  0.677520550
     0.351357460  0.572300050  0.807412250
     0.393665740  0.767186040  0.431657520
     0.533494660  0.676890350  0.286839360
     0.598993670  0.696186720  0.532093840
     0.322745710  0.692333330  0.517946700

  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) 
   0.46875284  0.22322922  0.48618874
   0.52784866  0.47732386  0.41759206
   0.32846428  0.35804281  0.67423774
   0.34629101  0.59826170  0.54887973
   0.33169706  0.22560667  0.57452915
   0.58944814  0.32936295  0.44335938
   0.28910002  0.51646249  0.68362707
   0.50356520  0.64454460  0.42869015
   0.32756388  0.10686398  0.66263017
   0.21549193  0.23279042  0.48299391
   0.65298391  0.27687243  0.31884099
   0.68662157  0.33826975  0.55601867
   0.14200037  0.53999058  0.67752055
   0.35135746  0.57230005  0.80741225
   0.39366574  0.76718604  0.43165752
   0.53349466  0.67689035  0.28683936
   0.59899367  0.69618672  0.53209384
   0.32274571  0.69233333  0.51794670
 
 position of ions in cartesian coordinates  (Angst):
   4.68752840  2.23229220  4.86188740
   5.27848660  4.77323860  4.17592060
   3.28464280  3.58042810  6.74237740
   3.46291010  5.98261700  5.48879730
   3.31697060  2.25606670  5.74529150
   5.89448140  3.29362950  4.43359380
   2.89100020  5.16462490  6.83627070
   5.03565200  6.44544600  4.28690150
   3.27563880  1.06863980  6.62630170
   2.15491930  2.32790420  4.82993910
   6.52983910  2.76872430  3.18840990
   6.86621570  3.38269750  5.56018670
   1.42000370  5.39990580  6.77520550
   3.51357460  5.72300050  8.07412250
   3.93665740  7.67186040  4.31657520
   5.33494660  6.76890350  2.86839360
   5.98993670  6.96186720  5.32093840
   3.22745710  6.92333330  5.17946700
 


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


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

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

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

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

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


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

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

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


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


 Maximum index for non-local projection operator         1338
 Maximum index for augmentation-charges         4062 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) : 0.3732512E+03  (-0.1430782E+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  =      1138.61674130
  -Hartree energ DENC   =     -2931.16036749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.65792257
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00718901
  eigenvalues    EBANDS =      -267.59507562
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       373.25122776 eV

  energy without entropy =      373.24403875  energy(sigma->0) =      373.24883143


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




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



 eigenvalue-minimisations  :   877
 total energy-change (2. order) :-0.3693291E+03  (-0.3573816E+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  =      1138.61674130
  -Hartree energ DENC   =     -2931.16036749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.65792257
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00438890
  eigenvalues    EBANDS =      -636.92138956
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.92211370 eV

  energy without entropy =        3.91772481  energy(sigma->0) =        3.92065074


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




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



 eigenvalue-minimisations  :   637
 total energy-change (2. order) :-0.9784243E+02  (-0.9748766E+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  =      1138.61674130
  -Hartree energ DENC   =     -2931.16036749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.65792257
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01177678
  eigenvalues    EBANDS =      -734.77120622
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -93.92031507 eV

  energy without entropy =      -93.93209185  energy(sigma->0) =      -93.92424067


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.4666688E+01  (-0.4654744E+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  =      1138.61674130
  -Hartree energ DENC   =     -2931.16036749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.65792257
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01159872
  eigenvalues    EBANDS =      -739.43771662
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.58700353 eV

  energy without entropy =      -98.59860225  energy(sigma->0) =      -98.59086977


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.1018385E+00  (-0.1017924E+00)
 number of electron      49.9999966 magnetization 
 augmentation part        2.6627306 magnetization 

 Broyden mixing:
  rms(total) = 0.21828E+01    rms(broyden)= 0.21819E+01
  rms(prec ) = 0.26816E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -2931.16036749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.65792257
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01159807
  eigenvalues    EBANDS =      -739.53955449
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.68884205 eV

  energy without entropy =      -98.70044012  energy(sigma->0) =      -98.69270807


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




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



 eigenvalue-minimisations  :   685
 total energy-change (2. order) : 0.8252652E+01  (-0.2873803E+01)
 number of electron      49.9999970 magnetization 
 augmentation part        2.1138397 magnetization 

 Broyden mixing:
  rms(total) = 0.11176E+01    rms(broyden)= 0.11173E+01
  rms(prec ) = 0.12550E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1910
  1.1910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3030.03261422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.13978110
  PAW double counting   =      3062.80722833    -3001.13578113
  entropy T*S    EENTRO =         0.01279277
  eigenvalues    EBANDS =      -637.47948911
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.43618975 eV

  energy without entropy =      -90.44898253  energy(sigma->0) =      -90.44045401


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8410036E+00  (-0.1782384E+00)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0277867 magnetization 

 Broyden mixing:
  rms(total) = 0.46713E+00    rms(broyden)= 0.46707E+00
  rms(prec ) = 0.57414E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2808
  1.1327  1.4289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3055.88185303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.20095652
  PAW double counting   =      4607.87958231    -4546.31530719
  entropy T*S    EENTRO =         0.01213175
  eigenvalues    EBANDS =      -612.74258897
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.59518611 eV

  energy without entropy =      -89.60731786  energy(sigma->0) =      -89.59923003


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.3805613E+00  (-0.5963067E-01)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0487472 magnetization 

 Broyden mixing:
  rms(total) = 0.15490E+00    rms(broyden)= 0.15489E+00
  rms(prec ) = 0.21778E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4549
  2.1587  1.1031  1.1031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3070.79961064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.41896456
  PAW double counting   =      5295.67327911    -5234.10513543
  entropy T*S    EENTRO =         0.01172489
  eigenvalues    EBANDS =      -598.66573982
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.21462484 eV

  energy without entropy =      -89.22634973  energy(sigma->0) =      -89.21853314


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8263236E-01  (-0.1239177E-01)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0523717 magnetization 

 Broyden mixing:
  rms(total) = 0.43268E-01    rms(broyden)= 0.43246E-01
  rms(prec ) = 0.90341E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4944
  2.3752  1.1326  1.1326  1.3372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3086.01572760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.35520801
  PAW double counting   =      5559.23465346    -5497.71158711
  entropy T*S    EENTRO =         0.01174510
  eigenvalues    EBANDS =      -584.25817683
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.13199248 eV

  energy without entropy =      -89.14373759  energy(sigma->0) =      -89.13590752


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




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



 eigenvalue-minimisations  :   717
 total energy-change (2. order) : 0.1076430E-01  (-0.4869701E-02)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0404804 magnetization 

 Broyden mixing:
  rms(total) = 0.33261E-01    rms(broyden)= 0.33248E-01
  rms(prec ) = 0.59300E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5728
  2.3501  2.3501  0.9088  1.1276  1.1276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3095.15985664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.73564100
  PAW double counting   =      5607.33806140    -5545.83278879
  entropy T*S    EENTRO =         0.01183658
  eigenvalues    EBANDS =      -575.46601422
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.12122818 eV

  energy without entropy =      -89.13306476  energy(sigma->0) =      -89.12517371


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




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



 eigenvalue-minimisations  :   629
 total energy-change (2. order) :-0.2232842E-02  (-0.1006746E-02)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0457293 magnetization 

 Broyden mixing:
  rms(total) = 0.11559E-01    rms(broyden)= 0.11553E-01
  rms(prec ) = 0.32185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5600
  2.7368  2.2141  0.9631  1.1417  1.1522  1.1522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3096.88856745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.68352100
  PAW double counting   =      5541.73612576    -5480.19053797
  entropy T*S    EENTRO =         0.01183175
  eigenvalues    EBANDS =      -573.72772661
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.12346102 eV

  energy without entropy =      -89.13529278  energy(sigma->0) =      -89.12740494


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




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



 eigenvalue-minimisations  :   652
 total energy-change (2. order) :-0.2246694E-02  (-0.3349551E-03)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0467078 magnetization 

 Broyden mixing:
  rms(total) = 0.11815E-01    rms(broyden)= 0.11814E-01
  rms(prec ) = 0.23166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6099
  2.7601  2.7601  0.9451  1.2807  1.2807  1.1213  1.1213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3099.53020074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.76157407
  PAW double counting   =      5544.94005164    -5483.38726951
  entropy T*S    EENTRO =         0.01183292
  eigenvalues    EBANDS =      -571.17358859
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.12570772 eV

  energy without entropy =      -89.13754064  energy(sigma->0) =      -89.12965203


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




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



 eigenvalue-minimisations  :   831
 total energy-change (2. order) :-0.5322181E-02  (-0.1841988E-03)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0455417 magnetization 

 Broyden mixing:
  rms(total) = 0.66483E-02    rms(broyden)= 0.66463E-02
  rms(prec ) = 0.12376E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7250
  3.9286  2.3478  2.3478  0.9269  1.0863  1.0863  1.0382  1.0382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3101.13262347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.76429590
  PAW double counting   =      5535.02544223    -5473.46611587
  entropy T*S    EENTRO =         0.01184831
  eigenvalues    EBANDS =      -569.58576950
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.13102990 eV

  energy without entropy =      -89.14287821  energy(sigma->0) =      -89.13497934


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




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



 eigenvalue-minimisations  :   671
 total energy-change (2. order) :-0.2349986E-02  (-0.6977702E-04)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0446792 magnetization 

 Broyden mixing:
  rms(total) = 0.46133E-02    rms(broyden)= 0.46124E-02
  rms(prec ) = 0.79939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7730
  4.6184  2.5815  2.3060  1.1851  1.1851  0.9096  1.0586  1.0563  1.0563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3102.25601459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.79952889
  PAW double counting   =      5545.69634810    -5484.13828243
  entropy T*S    EENTRO =         0.01184821
  eigenvalues    EBANDS =      -568.49870055
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.13337988 eV

  energy without entropy =      -89.14522809  energy(sigma->0) =      -89.13732929


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




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



 eigenvalue-minimisations  :   714
 total energy-change (2. order) :-0.2963428E-02  (-0.7226291E-04)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0446671 magnetization 

 Broyden mixing:
  rms(total) = 0.31775E-02    rms(broyden)= 0.31751E-02
  rms(prec ) = 0.50000E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8100
  5.5527  2.6837  2.1356  1.6260  1.0540  1.0540  1.1227  1.1227  0.8985  0.8505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3102.48690953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.79244820
  PAW double counting   =      5541.73331818    -5480.17671513
  entropy T*S    EENTRO =         0.01184697
  eigenvalues    EBANDS =      -568.26222450
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.13634331 eV

  energy without entropy =      -89.14819028  energy(sigma->0) =      -89.14029230


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.9832592E-03  (-0.9650208E-05)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0450036 magnetization 

 Broyden mixing:
  rms(total) = 0.21485E-02    rms(broyden)= 0.21483E-02
  rms(prec ) = 0.34117E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9216
  6.3007  2.9698  2.4031  2.0354  0.9260  1.0403  1.0403  1.1384  1.1384  1.0727
  1.0727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3102.45641119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.78576161
  PAW double counting   =      5541.37009013    -5479.81263712
  entropy T*S    EENTRO =         0.01184791
  eigenvalues    EBANDS =      -568.28787041
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.13732657 eV

  energy without entropy =      -89.14917448  energy(sigma->0) =      -89.14127588


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




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



 eigenvalue-minimisations  :   652
 total energy-change (2. order) :-0.1042183E-02  (-0.1801929E-04)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0452649 magnetization 

 Broyden mixing:
  rms(total) = 0.10022E-02    rms(broyden)= 0.10004E-02
  rms(prec ) = 0.16359E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9415
  6.7076  3.1406  2.2716  2.2716  1.6688  1.0495  1.0495  1.1272  1.1272  0.9096
  0.9876  0.9876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3102.48816949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.78346790
  PAW double counting   =      5542.94162362    -5481.38431015
  entropy T*S    EENTRO =         0.01184894
  eigenvalues    EBANDS =      -568.25472207
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.13836875 eV

  energy without entropy =      -89.15021770  energy(sigma->0) =      -89.14231840


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




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



 eigenvalue-minimisations  :   621
 total energy-change (2. order) :-0.3977384E-03  (-0.3761180E-05)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0451321 magnetization 

 Broyden mixing:
  rms(total) = 0.59655E-03    rms(broyden)= 0.59631E-03
  rms(prec ) = 0.89468E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9835
  7.2540  3.7452  2.6304  2.1682  1.5057  1.0659  1.0659  1.1179  1.1179  1.1230
  1.1230  0.9455  0.9229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3102.46364009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.78265626
  PAW double counting   =      5543.31853584    -5481.76151453
  entropy T*S    EENTRO =         0.01184757
  eigenvalues    EBANDS =      -568.27854402
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.13876649 eV

  energy without entropy =      -89.15061406  energy(sigma->0) =      -89.14271568


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




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



 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1175546E-03  (-0.1187226E-05)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0451424 magnetization 

 Broyden mixing:
  rms(total) = 0.36855E-03    rms(broyden)= 0.36837E-03
  rms(prec ) = 0.53261E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0172
  7.3229  4.0915  2.5887  2.1181  1.8594  1.8594  1.0656  1.0656  1.1401  1.1401
  1.1215  0.9731  0.9731  0.9216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3102.46129397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.78224515
  PAW double counting   =      5543.42622450    -5481.86905869
  entropy T*S    EENTRO =         0.01184704
  eigenvalues    EBANDS =      -568.28074058
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.13888405 eV

  energy without entropy =      -89.15073109  energy(sigma->0) =      -89.14283306


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




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



 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8705162E-04  (-0.1495028E-05)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0451031 magnetization 

 Broyden mixing:
  rms(total) = 0.36039E-03    rms(broyden)= 0.36018E-03
  rms(prec ) = 0.47645E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0187
  7.6369  4.5941  2.7745  2.5551  1.9634  1.0683  1.0683  1.4310  1.0736  1.0736
  1.1156  1.1156  0.9033  0.9539  0.9539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3102.45515812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.78223408
  PAW double counting   =      5543.22761754    -5481.67046901
  entropy T*S    EENTRO =         0.01184725
  eigenvalues    EBANDS =      -568.28693533
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.13897110 eV

  energy without entropy =      -89.15081834  energy(sigma->0) =      -89.14292018


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




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



 eigenvalue-minimisations  :   485
 total energy-change (2. order) :-0.1517928E-04  (-0.2067357E-06)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0450818 magnetization 

 Broyden mixing:
  rms(total) = 0.29518E-03    rms(broyden)= 0.29516E-03
  rms(prec ) = 0.37888E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0044
  7.7097  4.7349  2.7973  2.6052  1.9985  1.2628  1.2628  1.5053  1.0594  1.0594
  1.1235  1.1235  0.9917  0.9917  0.9227  0.9227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3102.45295592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.78223091
  PAW double counting   =      5543.26088169    -5481.70375440
  entropy T*S    EENTRO =         0.01184728
  eigenvalues    EBANDS =      -568.28912833
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.13898628 eV

  energy without entropy =      -89.15083356  energy(sigma->0) =      -89.14293537


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




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



 eigenvalue-minimisations  :   437
 total energy-change (2. order) :-0.6133024E-05  (-0.2818869E-06)
 number of electron      49.9999971 magnetization 
 augmentation part        2.0450818 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1138.61674130
  -Hartree energ DENC   =     -3102.45569649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.78234635
  PAW double counting   =      5543.24602481    -5481.68894802
  entropy T*S    EENTRO =         0.01184734
  eigenvalues    EBANDS =      -568.28645891
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.13899241 eV

  energy without entropy =      -89.15083975  energy(sigma->0) =      -89.14294153


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




 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 -79.5532       2 -79.1313       3 -79.9924       4 -80.7552       5 -93.1667
       6 -92.8800       7 -93.6131       8 -92.9714       9 -39.7801      10 -39.7365
      11 -39.4529      12 -39.3895      13 -40.0409      14 -40.0377      15 -38.8854
      16 -39.0532      17 -39.4116      18 -43.9321
 
 
 
 E-fermi :  -5.1676     XC(G=0):  -2.5889     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1453      2.00000
      2     -24.1571      2.00000
      3     -23.6272      2.00000
      4     -22.9989      2.00000
      5     -14.6811      2.00000
      6     -13.4567      2.00000
      7     -13.1194      2.00000
      8     -11.7393      2.00000
      9     -10.6048      2.00000
     10     -10.2797      2.00000
     11      -9.6464      2.00000
     12      -9.2899      2.00000
     13      -9.2177      2.00000
     14      -8.8616      2.00000
     15      -8.4634      2.00000
     16      -8.3375      2.00000
     17      -8.1820      2.00000
     18      -7.5449      2.00000
     19      -7.3334      2.00000
     20      -7.0157      2.00000
     21      -6.7446      2.00000
     22      -6.4221      2.00000
     23      -6.2077      2.00000
     24      -5.7213      2.00064
     25      -5.3320      1.99084
     26      -0.0894     -0.00000
     27       0.1082     -0.00000
     28       0.2072      0.00000
     29       0.6672      0.00000
     30       0.8556      0.00000
     31       1.1116      0.00000
     32       1.3403      0.00000
     33       1.5175      0.00000
     34       1.5786      0.00000
     35       1.6222      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1459      2.00000
      2     -24.1575      2.00000
      3     -23.6278      2.00000
      4     -22.9994      2.00000
      5     -14.6814      2.00000
      6     -13.4572      2.00000
      7     -13.1196      2.00000
      8     -11.7399      2.00000
      9     -10.6044      2.00000
     10     -10.2800      2.00000
     11      -9.6473      2.00000
     12      -9.2901      2.00000
     13      -9.2194      2.00000
     14      -8.8608      2.00000
     15      -8.4643      2.00000
     16      -8.3378      2.00000
     17      -8.1827      2.00000
     18      -7.5455      2.00000
     19      -7.3343      2.00000
     20      -7.0171      2.00000
     21      -6.7456      2.00000
     22      -6.4235      2.00000
     23      -6.2082      2.00000
     24      -5.7227      2.00062
     25      -5.3331      1.99338
     26       0.0510     -0.00000
     27       0.1444     -0.00000
     28       0.2205      0.00000
     29       0.6326      0.00000
     30       0.7164      0.00000
     31       1.0338      0.00000
     32       1.1522      0.00000
     33       1.4525      0.00000
     34       1.5455      0.00000
     35       1.7207      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.1458      2.00000
      2     -24.1575      2.00000
      3     -23.6277      2.00000
      4     -22.9994      2.00000
      5     -14.6806      2.00000
      6     -13.4589      2.00000
      7     -13.1201      2.00000
      8     -11.7384      2.00000
      9     -10.6018      2.00000
     10     -10.2776      2.00000
     11      -9.6482      2.00000
     12      -9.3042      2.00000
     13      -9.2185      2.00000
     14      -8.8603      2.00000
     15      -8.4639      2.00000
     16      -8.3374      2.00000
     17      -8.1794      2.00000
     18      -7.5429      2.00000
     19      -7.3305      2.00000
     20      -7.0147      2.00000
     21      -6.7386      2.00000
     22      -6.4220      2.00000
     23      -6.2082      2.00000
     24      -5.7312      2.00050
     25      -5.3393      2.00695
     26      -0.0827     -0.00000
     27       0.1620      0.00000
     28       0.2724      0.00000
     29       0.6665      0.00000
     30       0.8612      0.00000
     31       1.1057      0.00000
     32       1.2462      0.00000
     33       1.4286      0.00000
     34       1.4999      0.00000
     35       1.6792      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.1459      2.00000
      2     -24.1576      2.00000
      3     -23.6276      2.00000
      4     -22.9993      2.00000
      5     -14.6815      2.00000
      6     -13.4571      2.00000
      7     -13.1196      2.00000
      8     -11.7398      2.00000
      9     -10.6048      2.00000
     10     -10.2802      2.00000
     11      -9.6469      2.00000
     12      -9.2907      2.00000
     13      -9.2188      2.00000
     14      -8.8621      2.00000
     15      -8.4640      2.00000
     16      -8.3368      2.00000
     17      -8.1829      2.00000
     18      -7.5457      2.00000
     19      -7.3347      2.00000
     20      -7.0145      2.00000
     21      -6.7458      2.00000
     22      -6.4246      2.00000
     23      -6.2082      2.00000
     24      -5.7221      2.00063
     25      -5.3324      1.99177
     26       0.0271     -0.00000
     27       0.0808     -0.00000
     28       0.2245      0.00000
     29       0.5960      0.00000
     30       0.7992      0.00000
     31       1.1191      0.00000
     32       1.2715      0.00000
     33       1.3924      0.00000
     34       1.5293      0.00000
     35       1.6840      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.1458      2.00000
      2     -24.1576      2.00000
      3     -23.6276      2.00000
      4     -22.9994      2.00000
      5     -14.6806      2.00000
      6     -13.4590      2.00000
      7     -13.1201      2.00000
      8     -11.7384      2.00000
      9     -10.6010      2.00000
     10     -10.2774      2.00000
     11      -9.6485      2.00000
     12      -9.3040      2.00000
     13      -9.2196      2.00000
     14      -8.8590      2.00000
     15      -8.4643      2.00000
     16      -8.3371      2.00000
     17      -8.1798      2.00000
     18      -7.5426      2.00000
     19      -7.3302      2.00000
     20      -7.0155      2.00000
     21      -6.7388      2.00000
     22      -6.4226      2.00000
     23      -6.2082      2.00000
     24      -5.7320      2.00049
     25      -5.3394      2.00734
     26       0.0398     -0.00000
     27       0.1628      0.00000
     28       0.3384      0.00000
     29       0.6287      0.00000
     30       0.8234      0.00000
     31       1.0259      0.00000
     32       1.1907      0.00000
     33       1.3564      0.00000
     34       1.4468      0.00000
     35       1.5281      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -25.1458      2.00000
      2     -24.1575      2.00000
      3     -23.6277      2.00000
      4     -22.9993      2.00000
      5     -14.6807      2.00000
      6     -13.4588      2.00000
      7     -13.1201      2.00000
      8     -11.7384      2.00000
      9     -10.6014      2.00000
     10     -10.2775      2.00000
     11      -9.6482      2.00000
     12      -9.3046      2.00000
     13      -9.2192      2.00000
     14      -8.8603      2.00000
     15      -8.4638      2.00000
     16      -8.3362      2.00000
     17      -8.1798      2.00000
     18      -7.5431      2.00000
     19      -7.3308      2.00000
     20      -7.0129      2.00000
     21      -6.7388      2.00000
     22      -6.4238      2.00000
     23      -6.2078      2.00000
     24      -5.7314      2.00050
     25      -5.3388      2.00605
     26      -0.0332     -0.00000
     27       0.1014     -0.00000
     28       0.3733      0.00000
     29       0.6837      0.00000
     30       0.9146      0.00000
     31       1.0660      0.00000
     32       1.2558      0.00000
     33       1.3119      0.00000
     34       1.4821      0.00000
     35       1.5350      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.1458      2.00000
      2     -24.1574      2.00000
      3     -23.6278      2.00000
      4     -22.9993      2.00000
      5     -14.6814      2.00000
      6     -13.4572      2.00000
      7     -13.1196      2.00000
      8     -11.7400      2.00000
      9     -10.6040      2.00000
     10     -10.2799      2.00000
     11      -9.6474      2.00000
     12      -9.2906      2.00000
     13      -9.2199      2.00000
     14      -8.8609      2.00000
     15      -8.4642      2.00000
     16      -8.3367      2.00000
     17      -8.1830      2.00000
     18      -7.5456      2.00000
     19      -7.3347      2.00000
     20      -7.0153      2.00000
     21      -6.7460      2.00000
     22      -6.4250      2.00000
     23      -6.2077      2.00000
     24      -5.7228      2.00062
     25      -5.3328      1.99281
     26       0.0146     -0.00000
     27       0.2264      0.00000
     28       0.2649      0.00000
     29       0.6312      0.00000
     30       0.8023      0.00000
     31       0.9473      0.00000
     32       1.2375      0.00000
     33       1.3622      0.00000
     34       1.5807      0.00000
     35       1.6236      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -25.1454      2.00000
      2     -24.1571      2.00000
      3     -23.6274      2.00000
      4     -22.9989      2.00000
      5     -14.6804      2.00000
      6     -13.4586      2.00000
      7     -13.1199      2.00000
      8     -11.7382      2.00000
      9     -10.6003      2.00000
     10     -10.2770      2.00000
     11      -9.6482      2.00000
     12      -9.3041      2.00000
     13      -9.2199      2.00000
     14      -8.8586      2.00000
     15      -8.4637      2.00000
     16      -8.3357      2.00000
     17      -8.1797      2.00000
     18      -7.5423      2.00000
     19      -7.3301      2.00000
     20      -7.0134      2.00000
     21      -6.7386      2.00000
     22      -6.4237      2.00000
     23      -6.2072      2.00000
     24      -5.7315      2.00049
     25      -5.3390      2.00638
     26       0.0316     -0.00000
     27       0.1390     -0.00000
     28       0.4172      0.00000
     29       0.6547      0.00000
     30       0.9241      0.00000
     31       1.1229      0.00000
     32       1.2209      0.00000
     33       1.2976      0.00000
     34       1.4381      0.00000
     35       1.5803      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
 13.656 -16.731  -0.048  -0.024   0.013   0.060   0.031  -0.016
-16.731  20.528   0.061   0.031  -0.016  -0.077  -0.039   0.021
 -0.048   0.061 -10.232   0.013  -0.040  12.636  -0.017   0.054
 -0.024   0.031   0.013 -10.226   0.061  -0.017  12.629  -0.081
  0.013  -0.016  -0.040   0.061 -10.309   0.054  -0.081  12.739
  0.060  -0.077  12.636  -0.017   0.054 -15.524   0.023  -0.072
  0.031  -0.039  -0.017  12.629  -0.081   0.023 -15.514   0.109
 -0.016   0.021   0.054  -0.081  12.739  -0.072   0.109 -15.661
 total augmentation occupancy for first ion, spin component:           1
  3.001   0.567   0.168   0.085  -0.049   0.068   0.034  -0.019
  0.567   0.140   0.157   0.078  -0.041   0.032   0.016  -0.008
  0.168   0.157   2.281  -0.029   0.075   0.293  -0.019   0.055
  0.085   0.078  -0.029   2.286  -0.115  -0.019   0.287  -0.082
 -0.049  -0.041   0.075  -0.115   2.435   0.055  -0.082   0.397
  0.068   0.032   0.293  -0.019   0.055   0.042  -0.006   0.016
  0.034   0.016  -0.019   0.287  -0.082  -0.006   0.042  -0.023
 -0.019  -0.008   0.055  -0.082   0.397   0.016  -0.023   0.073


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     7.53306     7.53306     7.53306
  Ewald      -8.36305  1348.85285  -201.87520   -84.48781  -116.61587  -702.25565
  Hartree   754.08086  1725.67396   622.69074   -50.25454   -68.63503  -483.45797
  E(xc)    -204.28350  -203.27373  -204.52355    -0.02889    -0.29846    -0.67468
  Local   -1330.94525 -3619.18684 -1015.30890   129.96346   177.66018  1169.00517
  n-local    12.98915    14.77465    16.19340    -2.11584     0.73606     1.92445
  augment     8.06416     5.99569     8.05564     0.63275     0.29896     0.40854
  Kinetic   758.80919   715.20052   765.09036     7.23817     6.04982    13.55212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.1153829     -4.4298468     -2.1444495      0.9473038     -0.8043448     -1.4980216
  in kB       -3.3892186     -7.0974001     -3.4357884      1.5177487     -1.2887031     -2.4000963
  external PRESSURE =      -4.6408024 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
 -----------------------------------------------------------------------------------------------
   -.509E+02 0.202E+03 0.724E+02   0.562E+02 -.222E+03 -.824E+02   -.494E+01 0.198E+02 0.982E+01   0.148E-03 -.128E-02 -.712E-03
   -.905E+02 -.361E+02 0.138E+03   0.834E+02 0.379E+02 -.146E+03   0.697E+01 -.140E+01 0.797E+01   -.531E-03 0.170E-03 -.561E-03
   0.598E+02 0.698E+02 -.190E+03   -.523E+02 -.775E+02 0.207E+03   -.756E+01 0.794E+01 -.174E+02   -.355E-04 -.227E-03 0.268E-03
   0.907E+02 -.112E+03 -.316E+01   -.814E+02 0.973E+02 -.721E+01   -.935E+01 0.143E+02 0.104E+02   0.171E-03 -.207E-03 -.658E-03
   0.119E+03 0.144E+03 -.150E+02   -.121E+03 -.146E+03 0.139E+02   0.207E+01 0.256E+01 0.110E+01   0.305E-03 -.374E-03 -.486E-03
   -.174E+03 0.686E+02 0.487E+02   0.178E+03 -.678E+02 -.486E+02   -.367E+01 -.793E+00 -.107E+00   -.505E-03 0.279E-03 -.270E-03
   0.103E+03 -.766E+02 -.144E+03   -.106E+03 0.777E+02 0.147E+03   0.246E+01 -.127E+01 -.273E+01   0.756E-04 0.589E-03 -.397E-03
   -.580E+02 -.148E+03 0.657E+02   0.666E+02 0.154E+03 -.697E+02   -.855E+01 -.608E+01 0.398E+01   -.154E-03 -.613E-03 -.331E-04
   0.109E+02 0.422E+02 -.287E+02   -.110E+02 -.449E+02 0.307E+02   0.776E-01 0.260E+01 -.194E+01   -.121E-04 -.143E-03 0.118E-04
   0.465E+02 0.154E+02 0.272E+02   -.492E+02 -.153E+02 -.293E+02   0.250E+01 -.148E+00 0.200E+01   -.904E-04 -.397E-04 -.104E-03
   -.321E+02 0.203E+02 0.406E+02   0.333E+02 -.214E+02 -.431E+02   -.134E+01 0.109E+01 0.263E+01   0.673E-04 -.928E-04 -.130E-03
   -.470E+02 0.571E+01 -.282E+02   0.491E+02 -.559E+01 0.305E+02   -.203E+01 -.212E+00 -.237E+01   0.113E-03 -.618E-05 0.558E-04
   0.518E+02 -.127E+02 -.129E+02   -.549E+02 0.131E+02 0.128E+02   0.313E+01 -.504E+00 0.150E+00   -.127E-03 0.371E-04 0.877E-05
   -.754E+01 -.222E+02 -.488E+02   0.882E+01 0.233E+02 0.513E+02   -.133E+01 -.118E+01 -.265E+01   0.406E-04 0.102E-03 0.127E-03
   0.115E+02 -.445E+02 0.197E+02   -.120E+02 0.462E+02 -.204E+02   0.958E+00 -.189E+01 0.397E+00   0.943E-05 0.499E-04 -.109E-04
   -.133E+02 -.236E+02 0.454E+02   0.142E+02 0.243E+02 -.485E+02   -.564E+00 -.690E+00 0.296E+01   0.465E-04 0.369E-04 -.789E-04
   -.385E+02 -.298E+02 -.215E+02   0.404E+02 0.309E+02 0.234E+02   -.194E+01 -.108E+01 -.211E+01   0.146E-04 0.689E-04 0.401E-05
   0.410E+02 -.899E+02 0.199E+02   -.428E+02 0.958E+02 -.216E+02   0.159E+01 -.601E+01 0.201E+01   0.762E-04 -.387E-03 0.139E-03
 -----------------------------------------------------------------------------------------------
   0.215E+02 -.270E+02 -.141E+02   -.711E-13 0.426E-13 0.675E-13   -.215E+02 0.270E+02 0.141E+02   -.387E-03 -.203E-02 -.283E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68753      2.23229      4.86189         0.344853      0.137285     -0.133329
      5.27849      4.77324      4.17592        -0.122832      0.435567     -0.094730
      3.28464      3.58043      6.74238        -0.038351      0.309531     -0.051744
      3.46291      5.98262      5.48880        -0.086605     -0.077207      0.070066
      3.31697      2.25607      5.74529        -0.033230      0.065011      0.058488
      5.89448      3.29363      4.43359        -0.096923      0.007624      0.049033
      2.89100      5.16462      6.83627        -0.252669     -0.152117      0.399802
      5.03565      6.44545      4.28690         0.045866      0.101728     -0.018959
      3.27564      1.06864      6.62630        -0.001041     -0.099828      0.031349
      2.15492      2.32790      4.82994        -0.151728     -0.028624     -0.071908
      6.52984      2.76872      3.18841        -0.090523     -0.007763      0.106424
      6.86622      3.38270      5.56019         0.064294     -0.089280      0.002405
      1.42000      5.39991      6.77521         0.015489     -0.106530      0.132621
      3.51357      5.72300      8.07412        -0.047567     -0.079343     -0.146425
      3.93666      7.67186      4.31658         0.447405     -0.197231     -0.257140
      5.33495      6.76890      2.86839         0.291481      0.017827     -0.173420
      5.98994      6.96187      5.32094        -0.042038     -0.045616     -0.214877
      3.22746      6.92333      5.17947        -0.245882     -0.191035      0.312344
 -----------------------------------------------------------------------------------
    total drift:                                0.008648      0.002042      0.022449


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -89.1389924118 eV

  energy  without entropy=      -89.1508397515  energy(sigma->0) =      -89.14294153
 


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




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



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        1.239   2.967   0.005   4.211
    2        1.232   2.975   0.004   4.212
    3        1.237   2.969   0.005   4.211
    4        1.249   2.962   0.008   4.218
    5        0.675   0.962   0.306   1.943
    6        0.669   0.953   0.309   1.931
    7        0.676   0.952   0.289   1.917
    8        0.659   0.887   0.225   1.771
    9        0.153   0.001   0.000   0.154
   10        0.153   0.001   0.000   0.154
   11        0.151   0.001   0.000   0.152
   12        0.152   0.001   0.000   0.153
   13        0.152   0.001   0.000   0.152
   14        0.151   0.001   0.000   0.151
   15        0.148   0.000   0.000   0.149
   16        0.153   0.001   0.000   0.153
   17        0.150   0.001   0.000   0.151
   18        0.134   0.006   0.000   0.140
--------------------------------------------------
tot           9.13   15.64    1.15   25.92
 

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

   base      :      30000. kBytes
   nonlr-proj:       1514. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      157.100
                            User time (sec):      156.272
                          System time (sec):        0.828
                         Elapsed time (sec):      157.203
  
                   Maximum memory used (kb):      890528.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       178474
                          Major page faults:            0
                 Voluntary context switches:         2510