iterations/neb0_image02_iter264_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  08:49:36
 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  0.457  0.267  0.489-   6 1.63   5 1.64
   2  0.533  0.493  0.366-   6 1.64   8 1.65
   3  0.311  0.356  0.699-   5 1.64   7 1.65
   4  0.256  0.610  0.608-  18 0.96   7 1.66
   5  0.326  0.241  0.584-   9 1.49  10 1.49   1 1.64   3 1.64
   6  0.584  0.350  0.428-  11 1.48  12 1.49   1 1.63   2 1.64
   7  0.243  0.502  0.733-  13 1.48  14 1.49   3 1.65   4 1.66
   8  0.563  0.655  0.356-  16 1.49  15 1.49  17 1.50   2 1.65
   9  0.346  0.110  0.653-   5 1.49
  10  0.205  0.239  0.498-   5 1.49
  11  0.642  0.268  0.318-   6 1.48
  12  0.682  0.376  0.537-   6 1.49
  13  0.097  0.485  0.750-   7 1.48
  14  0.311  0.553  0.855-   7 1.49
  15  0.438  0.722  0.311-   8 1.49
  16  0.674  0.682  0.261-   8 1.49
  17  0.602  0.708  0.491-   8 1.50
  18  0.340  0.655  0.594-   4 0.96
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    10.0000000000
  
  Lattice vectors:
  
 A1 = (  10.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  10.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  10.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

  direct lattice vectors                    reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.457045740  0.266585430  0.488996030
     0.533410110  0.492960150  0.365530550
     0.311068860  0.356182450  0.699265810
     0.256289500  0.609878680  0.607638260
     0.326408340  0.240606330  0.583977580
     0.583860310  0.349701010  0.427850730
     0.242609590  0.502450540  0.733308930
     0.563050490  0.654979610  0.356480210
     0.345713340  0.110443040  0.652853750
     0.205242990  0.238695300  0.497891740
     0.641681700  0.268083660  0.318266660
     0.682186360  0.376228360  0.536759740
     0.096517300  0.485483290  0.750220830
     0.310863610  0.553432640  0.855282640
     0.437575950  0.721785830  0.311156270
     0.673978930  0.682220200  0.260627320
     0.602127320  0.708091020  0.490868890
     0.340455930  0.654710630  0.594081930

  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) 
   0.45704574  0.26658543  0.48899603
   0.53341011  0.49296015  0.36553055
   0.31106886  0.35618245  0.69926581
   0.25628950  0.60987868  0.60763826
   0.32640834  0.24060633  0.58397758
   0.58386031  0.34970101  0.42785073
   0.24260959  0.50245054  0.73330893
   0.56305049  0.65497961  0.35648021
   0.34571334  0.11044304  0.65285375
   0.20524299  0.23869530  0.49789174
   0.64168170  0.26808366  0.31826666
   0.68218636  0.37622836  0.53675974
   0.09651730  0.48548329  0.75022083
   0.31086361  0.55343264  0.85528264
   0.43757595  0.72178583  0.31115627
   0.67397893  0.68222020  0.26062732
   0.60212732  0.70809102  0.49086889
   0.34045593  0.65471063  0.59408193
 
 position of ions in cartesian coordinates  (Angst):
   4.57045740  2.66585430  4.88996030
   5.33410110  4.92960150  3.65530550
   3.11068860  3.56182450  6.99265810
   2.56289500  6.09878680  6.07638260
   3.26408340  2.40606330  5.83977580
   5.83860310  3.49701010  4.27850730
   2.42609590  5.02450540  7.33308930
   5.63050490  6.54979610  3.56480210
   3.45713340  1.10443040  6.52853750
   2.05242990  2.38695300  4.97891740
   6.41681700  2.68083660  3.18266660
   6.82186360  3.76228360  5.36759740
   0.96517300  4.85483290  7.50220830
   3.10863610  5.53432640  8.55282640
   4.37575950  7.21785830  3.11156270
   6.73978930  6.82220200  2.60627320
   6.02127320  7.08091020  4.90868890
   3.40455930  6.54710630  5.94081930
 


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


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

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

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

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

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


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

   base      :      30000. kBytes
   nonlr-proj:       1515. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =100   NGY  =100   NGZ  =100)
  gives a total of  35937 points

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


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


 Maximum index for non-local projection operator         1340
 Maximum index for augmentation-charges         4063 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.3661588E+03  (-0.1429925E+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  =       833.09406974
  -Hartree energ DENC   =     -2627.32706765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.82178326
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.00612179
  eigenvalues    EBANDS =      -272.14865718
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       366.15882437 eV

  energy without entropy =      366.16494616  energy(sigma->0) =      366.16086496


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




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



 eigenvalue-minimisations  :   869
 total energy-change (2. order) :-0.3654323E+03  (-0.3547264E+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  =       833.09406974
  -Hartree energ DENC   =     -2627.32706765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.82178326
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00168686
  eigenvalues    EBANDS =      -637.58878958
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         0.72650062 eV

  energy without entropy =        0.72481375  energy(sigma->0) =        0.72593833


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




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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.9633571E+02  (-0.9600432E+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  =       833.09406974
  -Hartree energ DENC   =     -2627.32706765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.82178326
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02148437
  eigenvalues    EBANDS =      -733.94429874
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.60921103 eV

  energy without entropy =      -95.63069540  energy(sigma->0) =      -95.61637249


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.4654695E+01  (-0.4644754E+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  =       833.09406974
  -Hartree energ DENC   =     -2627.32706765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.82178326
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02762918
  eigenvalues    EBANDS =      -738.60513836
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.26390585 eV

  energy without entropy =     -100.29153502  energy(sigma->0) =     -100.27311557


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.9281069E-01  (-0.9278071E-01)
 number of electron      49.9999978 magnetization 
 augmentation part        2.6723742 magnetization 

 Broyden mixing:
  rms(total) = 0.22232E+01    rms(broyden)= 0.22222E+01
  rms(prec ) = 0.27353E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2627.32706765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.82178326
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02730596
  eigenvalues    EBANDS =      -738.69762583
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.35671654 eV

  energy without entropy =     -100.38402250  energy(sigma->0) =     -100.36581852


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




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



 eigenvalue-minimisations  :   677
 total energy-change (2. order) : 0.8678116E+01  (-0.3095988E+01)
 number of electron      49.9999982 magnetization 
 augmentation part        2.1094137 magnetization 

 Broyden mixing:
  rms(total) = 0.11726E+01    rms(broyden)= 0.11722E+01
  rms(prec ) = 0.13056E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1666
  1.1666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2730.58316797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.61360359
  PAW double counting   =      3105.39731953    -3043.81398629
  entropy T*S    EENTRO =         0.02405830
  eigenvalues    EBANDS =      -632.04564857
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.67860048 eV

  energy without entropy =      -91.70265877  energy(sigma->0) =      -91.68661991


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8240412E+00  (-0.1812845E+00)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0214621 magnetization 

 Broyden mixing:
  rms(total) = 0.48484E+00    rms(broyden)= 0.48477E+00
  rms(prec ) = 0.59081E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2589
  1.1421  1.3757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2756.87881516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.71861222
  PAW double counting   =      4737.89982867    -4676.42663410
  entropy T*S    EENTRO =         0.02127316
  eigenvalues    EBANDS =      -606.91804500
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.85455929 eV

  energy without entropy =      -90.87583244  energy(sigma->0) =      -90.86165034


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.3805654E+00  (-0.5546521E-01)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0447089 magnetization 

 Broyden mixing:
  rms(total) = 0.16931E+00    rms(broyden)= 0.16929E+00
  rms(prec ) = 0.22922E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4666
  2.1983  1.1007  1.1007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2771.67665282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.95458657
  PAW double counting   =      5447.77475302    -5386.30195276
  entropy T*S    EENTRO =         0.02025615
  eigenvalues    EBANDS =      -592.97420492
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.47399384 eV

  energy without entropy =      -90.49424999  energy(sigma->0) =      -90.48074589


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8425816E-01  (-0.1344942E-01)
 number of electron      49.9999981 magnetization 
 augmentation part        2.0481539 magnetization 

 Broyden mixing:
  rms(total) = 0.42658E-01    rms(broyden)= 0.42635E-01
  rms(prec ) = 0.83763E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5428
  2.4126  1.1065  1.1065  1.5457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2787.58009358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.99164092
  PAW double counting   =      5756.95842842    -5695.54106028
  entropy T*S    EENTRO =         0.01980399
  eigenvalues    EBANDS =      -577.96767608
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38973568 eV

  energy without entropy =      -90.40953967  energy(sigma->0) =      -90.39633701


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.4297627E-02  (-0.4893579E-02)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0373462 magnetization 

 Broyden mixing:
  rms(total) = 0.32871E-01    rms(broyden)= 0.32857E-01
  rms(prec ) = 0.54065E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5357
  2.2558  2.2558  0.9195  1.1237  1.1237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2796.40209662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.37322292
  PAW double counting   =      5798.03102441    -5736.62882466
  entropy T*S    EENTRO =         0.01937480
  eigenvalues    EBANDS =      -569.50735984
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38543805 eV

  energy without entropy =      -90.40481286  energy(sigma->0) =      -90.39189632


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




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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.3799791E-02  (-0.7845709E-03)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0405841 magnetization 

 Broyden mixing:
  rms(total) = 0.11772E-01    rms(broyden)= 0.11770E-01
  rms(prec ) = 0.30660E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5436
  2.6434  2.0509  1.0402  1.1131  1.2070  1.2070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2796.76955779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.29240134
  PAW double counting   =      5740.37025280    -5678.93326368
  entropy T*S    EENTRO =         0.01910047
  eigenvalues    EBANDS =      -569.09739192
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38923784 eV

  energy without entropy =      -90.40833832  energy(sigma->0) =      -90.39560467


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




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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.3192884E-02  (-0.6918090E-03)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0445697 magnetization 

 Broyden mixing:
  rms(total) = 0.13978E-01    rms(broyden)= 0.13969E-01
  rms(prec ) = 0.24049E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5119
  2.6339  2.6339  1.1456  1.1456  0.9795  1.0225  1.0225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2799.16954876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36513735
  PAW double counting   =      5740.60463483    -5679.15575877
  entropy T*S    EENTRO =         0.01872864
  eigenvalues    EBANDS =      -566.78484495
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39243073 eV

  energy without entropy =      -90.41115937  energy(sigma->0) =      -90.39867361


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




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



 eigenvalue-minimisations  :   877
 total energy-change (2. order) :-0.2391630E-02  (-0.2068647E-03)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0421385 magnetization 

 Broyden mixing:
  rms(total) = 0.79689E-02    rms(broyden)= 0.79663E-02
  rms(prec ) = 0.14947E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6236
  3.2430  2.5151  2.0045  0.9371  1.0860  1.0860  1.0584  1.0584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2800.19503466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36631381
  PAW double counting   =      5727.11381490    -5665.66409036
  entropy T*S    EENTRO =         0.01871838
  eigenvalues    EBANDS =      -565.76376536
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39482236 eV

  energy without entropy =      -90.41354073  energy(sigma->0) =      -90.40106182


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




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



 eigenvalue-minimisations  :   615
 total energy-change (2. order) :-0.3131152E-02  (-0.1383819E-03)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0407864 magnetization 

 Broyden mixing:
  rms(total) = 0.72671E-02    rms(broyden)= 0.72646E-02
  rms(prec ) = 0.10502E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6926
  4.2445  2.4268  2.4268  1.1609  1.1609  1.0783  0.8947  0.9201  0.9201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2801.67355019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40713233
  PAW double counting   =      5737.82868746    -5676.37885386
  entropy T*S    EENTRO =         0.01856784
  eigenvalues    EBANDS =      -564.32915802
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39795351 eV

  energy without entropy =      -90.41652135  energy(sigma->0) =      -90.40414279


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.1700375E-02  (-0.2822736E-04)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0400502 magnetization 

 Broyden mixing:
  rms(total) = 0.58287E-02    rms(broyden)= 0.58281E-02
  rms(prec ) = 0.81450E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7634
  5.0661  2.6217  2.4106  1.4182  1.0541  1.0541  1.0949  1.0949  0.9095  0.9095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2802.16475518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41867005
  PAW double counting   =      5739.48908175    -5678.04111577
  entropy T*S    EENTRO =         0.01847977
  eigenvalues    EBANDS =      -563.84923543
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39965388 eV

  energy without entropy =      -90.41813366  energy(sigma->0) =      -90.40581381


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




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



 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1405501E-02  (-0.1059607E-03)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0423540 magnetization 

 Broyden mixing:
  rms(total) = 0.35652E-02    rms(broyden)= 0.35588E-02
  rms(prec ) = 0.49629E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8384
  5.9977  2.8235  2.5217  1.8040  1.0245  1.0245  1.1254  1.1254  0.9426  0.9426
  0.8900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2802.04707125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40046370
  PAW double counting   =      5732.39551815    -5670.94305838
  entropy T*S    EENTRO =         0.01845153
  eigenvalues    EBANDS =      -563.95458406
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40105938 eV

  energy without entropy =      -90.41951091  energy(sigma->0) =      -90.40720989


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




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



 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.6351895E-03  (-0.1190407E-04)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0422716 magnetization 

 Broyden mixing:
  rms(total) = 0.31620E-02    rms(broyden)= 0.31619E-02
  rms(prec ) = 0.39565E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8342
  6.2614  2.9683  2.3643  2.1587  1.0503  1.0503  1.1704  1.1704  0.9656  0.9656
  0.9613  0.9242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2802.09283203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39947189
  PAW double counting   =      5733.82757053    -5672.37603725
  entropy T*S    EENTRO =         0.01847652
  eigenvalues    EBANDS =      -563.90756518
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40169457 eV

  energy without entropy =      -90.42017109  energy(sigma->0) =      -90.40785341


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




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



 eigenvalue-minimisations  :   661
 total energy-change (2. order) :-0.3430180E-03  (-0.1017542E-04)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0420847 magnetization 

 Broyden mixing:
  rms(total) = 0.12636E-02    rms(broyden)= 0.12623E-02
  rms(prec ) = 0.16724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9641
  7.0684  3.7062  2.5990  2.2229  1.7572  1.0694  1.0694  1.1515  1.1515  0.9697
  0.9697  0.8992  0.8992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2802.05093763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39595727
  PAW double counting   =      5735.31902419    -5673.86708290
  entropy T*S    EENTRO =         0.01846720
  eigenvalues    EBANDS =      -563.94668665
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40203759 eV

  energy without entropy =      -90.42050479  energy(sigma->0) =      -90.40819333


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




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



 eigenvalue-minimisations  :   647
 total energy-change (2. order) :-0.1669838E-03  (-0.5627588E-05)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0414917 magnetization 

 Broyden mixing:
  rms(total) = 0.87578E-03    rms(broyden)= 0.87466E-03
  rms(prec ) = 0.10939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9170
  7.2029  3.9048  2.6115  2.2895  1.7063  1.0664  1.0664  1.0926  1.0926  1.0796
  1.0796  0.9705  0.8608  0.8147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2802.11009021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40014641
  PAW double counting   =      5738.42271748    -5676.97182730
  entropy T*S    EENTRO =         0.01846219
  eigenvalues    EBANDS =      -563.89083408
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40220458 eV

  energy without entropy =      -90.42066677  energy(sigma->0) =      -90.40835864


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




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



 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.2858081E-04  (-0.3809367E-06)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0415254 magnetization 

 Broyden mixing:
  rms(total) = 0.69887E-03    rms(broyden)= 0.69882E-03
  rms(prec ) = 0.86270E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9653
  7.4967  4.0895  2.5619  2.5619  1.7444  1.7444  1.0876  1.0876  1.1650  1.1650
  1.0485  1.0485  0.9887  0.8451  0.8451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2802.09094487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39901507
  PAW double counting   =      5737.56128831    -5676.11022689
  entropy T*S    EENTRO =         0.01847487
  eigenvalues    EBANDS =      -563.90906057
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40223316 eV

  energy without entropy =      -90.42070803  energy(sigma->0) =      -90.40839145


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




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



 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4299208E-04  (-0.1159912E-05)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0416494 magnetization 

 Broyden mixing:
  rms(total) = 0.30436E-03    rms(broyden)= 0.30406E-03
  rms(prec ) = 0.38741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9523
  7.6409  4.3111  2.8803  2.8803  2.0208  1.6294  1.0789  1.0789  1.0644  1.0644
  1.0983  1.0983  0.9331  0.8548  0.8016  0.8016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2802.06887332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39812308
  PAW double counting   =      5735.90391528    -5674.45261815
  entropy T*S    EENTRO =         0.01848122
  eigenvalues    EBANDS =      -563.93052519
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40227615 eV

  energy without entropy =      -90.42075737  energy(sigma->0) =      -90.40843656


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




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



 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4896049E-05  (-0.4222516E-06)
 number of electron      49.9999982 magnetization 
 augmentation part        2.0416494 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       833.09406974
  -Hartree energ DENC   =     -2802.06971921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39824036
  PAW double counting   =      5735.95743387    -5674.50609972
  entropy T*S    EENTRO =         0.01847178
  eigenvalues    EBANDS =      -563.92982904
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40228104 eV

  energy without entropy =      -90.42075282  energy(sigma->0) =      -90.40843830


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




 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 -79.7156       2 -79.7183       3 -79.6266       4 -79.6366       5 -93.0714
       6 -93.1327       7 -92.9762       8 -92.8707       9 -39.6162      10 -39.6075
      11 -39.6657      12 -39.6644      13 -39.6227      14 -39.6510      15 -39.8217
      16 -39.8175      17 -39.8711      18 -44.0620
 
 
 
 E-fermi :  -5.8075     XC(G=0):  -2.6763     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2219      2.00000
      2     -24.0304      2.00000
      3     -23.6845      2.00000
      4     -23.3563      2.00000
      5     -14.1288      2.00000
      6     -13.3606      2.00000
      7     -12.6464      2.00000
      8     -11.6369      2.00000
      9     -10.5701      2.00000
     10      -9.7187      2.00000
     11      -9.4752      2.00000
     12      -9.2772      2.00000
     13      -9.0243      2.00000
     14      -8.6581      2.00000
     15      -8.4432      2.00000
     16      -8.2090      2.00000
     17      -7.9661      2.00000
     18      -7.6826      2.00000
     19      -7.1646      2.00000
     20      -6.8372      2.00000
     21      -6.7498      2.00000
     22      -6.5530      2.00000
     23      -6.4140      2.00016
     24      -6.1784      2.02485
     25      -5.9643      1.97166
     26      -0.1308      0.00000
     27       0.0888      0.00000
     28       0.5245      0.00000
     29       0.6002      0.00000
     30       0.7095      0.00000
     31       1.1087      0.00000
     32       1.3952      0.00000
     33       1.4769      0.00000
     34       1.5522      0.00000
     35       1.7133      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2224      2.00000
      2     -24.0309      2.00000
      3     -23.6851      2.00000
      4     -23.3568      2.00000
      5     -14.1290      2.00000
      6     -13.3610      2.00000
      7     -12.6469      2.00000
      8     -11.6372      2.00000
      9     -10.5698      2.00000
     10      -9.7185      2.00000
     11      -9.4778      2.00000
     12      -9.2774      2.00000
     13      -9.0239      2.00000
     14      -8.6586      2.00000
     15      -8.4435      2.00000
     16      -8.2084      2.00000
     17      -7.9670      2.00000
     18      -7.6836      2.00000
     19      -7.1671      2.00000
     20      -6.8386      2.00000
     21      -6.7503      2.00000
     22      -6.5538      2.00000
     23      -6.4169      2.00014
     24      -6.1719      2.02719
     25      -5.9705      1.98747
     26      -0.0964      0.00000
     27       0.1694      0.00000
     28       0.5519      0.00000
     29       0.6274      0.00000
     30       0.7574      0.00000
     31       0.8781      0.00000
     32       1.2572      0.00000
     33       1.4313      0.00000
     34       1.6068      0.00000
     35       1.7029      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2223      2.00000
      2     -24.0309      2.00000
      3     -23.6851      2.00000
      4     -23.3567      2.00000
      5     -14.1287      2.00000
      6     -13.3608      2.00000
      7     -12.6476      2.00000
      8     -11.6374      2.00000
      9     -10.5679      2.00000
     10      -9.7205      2.00000
     11      -9.4757      2.00000
     12      -9.2785      2.00000
     13      -9.0243      2.00000
     14      -8.6575      2.00000
     15      -8.4437      2.00000
     16      -8.2112      2.00000
     17      -7.9697      2.00000
     18      -7.6814      2.00000
     19      -7.1647      2.00000
     20      -6.8389      2.00000
     21      -6.7528      2.00000
     22      -6.5558      2.00000
     23      -6.4112      2.00017
     24      -6.1798      2.02437
     25      -5.9606      1.96123
     26      -0.1166      0.00000
     27       0.1857      0.00000
     28       0.5167      0.00000
     29       0.6042      0.00000
     30       0.8323      0.00000
     31       1.0107      0.00000
     32       1.0502      0.00000
     33       1.3991      0.00000
     34       1.5602      0.00000
     35       1.6963      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2224      2.00000
      2     -24.0309      2.00000
      3     -23.6851      2.00000
      4     -23.3567      2.00000
      5     -14.1291      2.00000
      6     -13.3607      2.00000
      7     -12.6470      2.00000
      8     -11.6375      2.00000
      9     -10.5701      2.00000
     10      -9.7194      2.00000
     11      -9.4757      2.00000
     12      -9.2788      2.00000
     13      -9.0234      2.00000
     14      -8.6579      2.00000
     15      -8.4438      2.00000
     16      -8.2102      2.00000
     17      -7.9673      2.00000
     18      -7.6829      2.00000
     19      -7.1663      2.00000
     20      -6.8361      2.00000
     21      -6.7505      2.00000
     22      -6.5536      2.00000
     23      -6.4154      2.00015
     24      -6.1796      2.02444
     25      -5.9648      1.97309
     26      -0.1023      0.00000
     27       0.1658      0.00000
     28       0.5197      0.00000
     29       0.5849      0.00000
     30       0.7586      0.00000
     31       1.0013      0.00000
     32       1.1873      0.00000
     33       1.4251      0.00000
     34       1.5399      0.00000
     35       1.6599      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2224      2.00000
      2     -24.0310      2.00000
      3     -23.6850      2.00000
      4     -23.3568      2.00000
      5     -14.1287      2.00000
      6     -13.3608      2.00000
      7     -12.6478      2.00000
      8     -11.6372      2.00000
      9     -10.5673      2.00000
     10      -9.7197      2.00000
     11      -9.4780      2.00000
     12      -9.2783      2.00000
     13      -9.0234      2.00000
     14      -8.6574      2.00000
     15      -8.4436      2.00000
     16      -8.2103      2.00000
     17      -7.9699      2.00000
     18      -7.6816      2.00000
     19      -7.1665      2.00000
     20      -6.8394      2.00000
     21      -6.7524      2.00000
     22      -6.5555      2.00000
     23      -6.4132      2.00016
     24      -6.1726      2.02694
     25      -5.9661      1.97641
     26      -0.0799      0.00000
     27       0.2262      0.00000
     28       0.5459      0.00000
     29       0.6894      0.00000
     30       0.8206      0.00000
     31       0.9465      0.00000
     32       1.1539      0.00000
     33       1.2966      0.00000
     34       1.4861      0.00000
     35       1.5823      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2224      2.00000
      2     -24.0309      2.00000
      3     -23.6851      2.00000
      4     -23.3567      2.00000
      5     -14.1288      2.00000
      6     -13.3605      2.00000
      7     -12.6478      2.00000
      8     -11.6376      2.00000
      9     -10.5675      2.00000
     10      -9.7208      2.00000
     11      -9.4758      2.00000
     12      -9.2797      2.00000
     13      -9.0227      2.00000
     14      -8.6565      2.00000
     15      -8.4439      2.00000
     16      -8.2119      2.00000
     17      -7.9703      2.00000
     18      -7.6810      2.00000
     19      -7.1656      2.00000
     20      -6.8368      2.00000
     21      -6.7528      2.00000
     22      -6.5557      2.00000
     23      -6.4119      2.00017
     24      -6.1804      2.02416
     25      -5.9603      1.96035
     26      -0.0985      0.00000
     27       0.2267      0.00000
     28       0.5657      0.00000
     29       0.6317      0.00000
     30       0.8108      0.00000
     31       1.0067      0.00000
     32       1.1151      0.00000
     33       1.2295      0.00000
     34       1.5089      0.00000
     35       1.6535      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2224      2.00000
      2     -24.0308      2.00000
      3     -23.6850      2.00000
      4     -23.3568      2.00000
      5     -14.1291      2.00000
      6     -13.3607      2.00000
      7     -12.6470      2.00000
      8     -11.6373      2.00000
      9     -10.5695      2.00000
     10      -9.7186      2.00000
     11      -9.4779      2.00000
     12      -9.2785      2.00000
     13      -9.0225      2.00000
     14      -8.6576      2.00000
     15      -8.4437      2.00000
     16      -8.2093      2.00000
     17      -7.9674      2.00000
     18      -7.6830      2.00000
     19      -7.1682      2.00000
     20      -6.8368      2.00000
     21      -6.7504      2.00000
     22      -6.5537      2.00000
     23      -6.4175      2.00014
     24      -6.1720      2.02715
     25      -5.9705      1.98759
     26      -0.0778      0.00000
     27       0.2202      0.00000
     28       0.5881      0.00000
     29       0.6474      0.00000
     30       0.7737      0.00000
     31       0.9907      0.00000
     32       1.2093      0.00000
     33       1.3075      0.00000
     34       1.4358      0.00000
     35       1.6118      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2219      2.00000
      2     -24.0306      2.00000
      3     -23.6847      2.00000
      4     -23.3563      2.00000
      5     -14.1287      2.00000
      6     -13.3603      2.00000
      7     -12.6477      2.00000
      8     -11.6371      2.00000
      9     -10.5667      2.00000
     10      -9.7197      2.00000
     11      -9.4778      2.00000
     12      -9.2791      2.00000
     13      -9.0216      2.00000
     14      -8.6560      2.00000
     15      -8.4434      2.00000
     16      -8.2105      2.00000
     17      -7.9701      2.00000
     18      -7.6806      2.00000
     19      -7.1669      2.00000
     20      -6.8371      2.00000
     21      -6.7520      2.00000
     22      -6.5550      2.00000
     23      -6.4135      2.00016
     24      -6.1722      2.02709
     25      -5.9655      1.97475
     26      -0.0558      0.00000
     27       0.2618      0.00000
     28       0.5230      0.00000
     29       0.6927      0.00000
     30       0.9158      0.00000
     31       1.0691      0.00000
     32       1.1202      0.00000
     33       1.3104      0.00000
     34       1.3536      0.00000
     35       1.5398      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
 13.687 -16.770  -0.028  -0.017   0.002   0.036   0.021  -0.002
-16.770  20.579   0.036   0.021  -0.002  -0.046  -0.027   0.002
 -0.028   0.036 -10.251   0.026  -0.048  12.663  -0.035   0.064
 -0.017   0.021   0.026 -10.266   0.070  -0.035  12.683  -0.093
  0.002  -0.002  -0.048   0.070 -10.338   0.064  -0.093  12.779
  0.036  -0.046  12.663  -0.035   0.064 -15.561   0.047  -0.086
  0.021  -0.027  -0.035  12.683  -0.093   0.047 -15.589   0.125
 -0.002   0.002   0.064  -0.093  12.779  -0.086   0.125 -15.717
 total augmentation occupancy for first ion, spin component:           1
  3.030   0.584   0.098   0.057  -0.006   0.039   0.023  -0.002
  0.584   0.140   0.092   0.053  -0.005   0.017   0.010  -0.001
  0.098   0.092   2.278  -0.052   0.098   0.282  -0.035   0.065
  0.057   0.053  -0.052   2.319  -0.141  -0.035   0.304  -0.095
 -0.006  -0.005   0.098  -0.141   2.453   0.065  -0.096   0.399
  0.039   0.017   0.282  -0.035   0.065   0.039  -0.010   0.019
  0.023   0.010  -0.035   0.304  -0.096  -0.010   0.046  -0.027
 -0.002  -0.001   0.065  -0.095   0.399   0.019  -0.027   0.074


------------------------ 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       6.62636   829.32804    -2.86240    11.20805  -164.94760  -605.57926
  Hartree   743.37851  1288.12611   770.58404   -24.99599   -95.70126  -426.86615
  E(xc)    -204.18781  -203.61397  -204.38882     0.17013    -0.19598    -0.34804
  Local   -1325.10233 -2676.13110 -1359.71045    25.46456   251.96883  1016.33530
  n-local    16.94775    16.43037    16.29418     0.25924    -0.08511    -0.29421
  augment     6.93745     6.74543     8.02244    -0.68298     0.41978     0.64651
  Kinetic   745.23123   728.73330   761.58210   -11.30026     8.60313    15.89543
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.6357875     -2.8487675     -2.9458494      0.1227543      0.0617955     -0.2104252
  in kB       -4.2229991     -4.5642307     -4.7197731      0.1966742      0.0990074     -0.3371385
  external PRESSURE =      -4.5023343 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
 -----------------------------------------------------------------------------------------------
   -.345E+02 0.152E+03 0.550E+02   0.352E+02 -.164E+03 -.618E+02   -.574E+00 0.117E+02 0.675E+01   0.522E-05 -.372E-03 0.718E-03
   -.136E+02 -.431E+02 0.123E+03   -.222E+01 0.391E+02 -.134E+03   0.159E+02 0.402E+01 0.108E+02   0.721E-03 0.245E-03 0.210E-03
   0.167E+02 0.715E+02 -.161E+03   -.663E+01 -.767E+02 0.177E+03   -.100E+02 0.539E+01 -.162E+02   0.979E-04 -.699E-03 0.407E-03
   0.110E+03 -.150E+03 0.495E+02   -.143E+03 0.152E+03 -.680E+02   0.335E+02 -.216E+01 0.186E+02   -.470E-03 0.942E-03 -.110E-03
   0.912E+02 0.146E+03 0.215E+00   -.940E+02 -.149E+03 -.397E+00   0.273E+01 0.259E+01 0.180E+00   -.101E-02 -.227E-03 0.132E-02
   -.155E+03 0.643E+02 0.298E+02   0.158E+03 -.652E+02 -.297E+02   -.388E+01 0.880E+00 -.417E-01   0.139E-02 -.372E-03 0.125E-03
   0.844E+02 -.474E+02 -.141E+03   -.861E+02 0.491E+02 0.143E+03   0.177E+01 -.165E+01 -.232E+01   0.663E-04 0.263E-03 -.515E-03
   -.474E+02 -.141E+03 0.442E+02   0.480E+02 0.144E+03 -.443E+02   -.613E+00 -.312E+01 0.109E+00   0.189E-03 0.119E-02 -.356E-04
   0.202E+01 0.458E+02 -.217E+02   -.160E+01 -.486E+02 0.232E+02   -.410E+00 0.280E+01 -.148E+01   -.751E-04 -.101E-03 0.113E-03
   0.440E+02 0.175E+02 0.260E+02   -.466E+02 -.176E+02 -.279E+02   0.258E+01 0.475E-01 0.184E+01   -.103E-03 -.654E-04 0.109E-03
   -.292E+02 0.291E+02 0.349E+02   0.304E+02 -.308E+02 -.373E+02   -.124E+01 0.177E+01 0.238E+01   0.113E-03 -.134E-03 -.654E-04
   -.435E+02 0.628E+00 -.276E+02   0.456E+02 -.897E-01 0.299E+02   -.207E+01 -.543E+00 -.230E+01   0.127E-03 -.396E-04 0.111E-03
   0.485E+02 0.469E-01 -.185E+02   -.517E+02 -.419E+00 0.189E+02   0.319E+01 0.357E+00 -.357E+00   -.698E-04 0.520E-05 0.942E-05
   -.986E+01 -.194E+02 -.445E+02   0.113E+02 0.204E+02 0.472E+02   -.144E+01 -.108E+01 -.260E+01   0.187E-04 0.636E-04 0.465E-04
   0.235E+02 -.292E+02 0.212E+02   -.261E+02 0.306E+02 -.222E+02   0.264E+01 -.139E+01 0.963E+00   -.180E-04 0.147E-03 -.147E-05
   -.308E+02 -.185E+02 0.276E+02   0.331E+02 0.191E+02 -.296E+02   -.232E+01 -.572E+00 0.200E+01   0.360E-04 0.119E-03 -.598E-04
   -.203E+02 -.280E+02 -.252E+02   0.211E+02 0.291E+02 0.280E+02   -.843E+00 -.110E+01 -.272E+01   -.802E-05 0.130E-03 0.834E-04
   -.676E+02 -.630E+02 0.103E+02   0.753E+02 0.673E+02 -.117E+02   -.732E+01 -.410E+01 0.139E+01   -.614E-03 -.190E-03 0.134E-03
 -----------------------------------------------------------------------------------------------
   -.315E+02 -.138E+02 -.170E+02   0.000E+00 -.426E-13 0.941E-13   0.315E+02 0.138E+02 0.170E+02   0.392E-03 0.908E-03 0.260E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.57046      2.66585      4.88996         0.047823      0.019208     -0.048182
      5.33410      4.92960      3.65531         0.029813      0.045780      0.002961
      3.11069      3.56182      6.99266         0.018678      0.139764      0.069666
      2.56290      6.09879      6.07638        -0.298736     -0.226910      0.162980
      3.26408      2.40606      5.83978        -0.027589     -0.094474     -0.000945
      5.83860      3.49701      4.27851        -0.031127     -0.024388      0.023951
      2.42610      5.02451      7.33309         0.029715      0.034507     -0.173162
      5.63050      6.54980      3.56480        -0.034408     -0.034365     -0.057443
      3.45713      1.10443      6.52854         0.017953     -0.014300      0.023056
      2.05243      2.38695      4.97892        -0.041478      0.011008     -0.052025
      6.41682      2.68084      3.18267         0.021837     -0.018651     -0.010668
      6.82186      3.76228      5.36760         0.019511     -0.004870      0.004239
      0.96517      4.85483      7.50221        -0.072627     -0.015243      0.047021
      3.10864      5.53433      8.55283         0.005312     -0.010681      0.017703
      4.37576      7.21786      3.11156         0.044288      0.000127      0.012434
      6.73979      6.82220      2.60627        -0.011856      0.017088     -0.014015
      6.02127      7.08091      4.90869        -0.038042     -0.006235      0.029975
      3.40456      6.54711      5.94082         0.320932      0.182636     -0.037546
 -----------------------------------------------------------------------------------
    total drift:                                0.012313      0.007724      0.004321


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.4022810448 eV

  energy  without entropy=      -90.4207528207  energy(sigma->0) =      -90.40843830
 


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




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



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        1.232   2.986   0.004   4.222
    2        1.235   2.972   0.005   4.212
    3        1.237   2.971   0.005   4.213
    4        1.246   2.946   0.011   4.202
    5        0.671   0.961   0.312   1.943
    6        0.670   0.960   0.311   1.941
    7        0.676   0.960   0.296   1.931
    8        0.687   0.979   0.203   1.869
    9        0.153   0.001   0.000   0.153
   10        0.152   0.001   0.000   0.153
   11        0.153   0.001   0.000   0.153
   12        0.152   0.001   0.000   0.153
   13        0.153   0.001   0.000   0.154
   14        0.152   0.001   0.000   0.153
   15        0.150   0.001   0.000   0.151
   16        0.151   0.001   0.000   0.151
   17        0.151   0.001   0.000   0.151
   18        0.156   0.006   0.000   0.163
--------------------------------------------------
tot           9.18   15.75    1.15   26.07
 

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

   base      :      30000. kBytes
   nonlr-proj:       1515. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      156.989
                            User time (sec):      156.230
                          System time (sec):        0.760
                         Elapsed time (sec):      157.113
  
                   Maximum memory used (kb):      893216.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       154836
                          Major page faults:            0
                 Voluntary context switches:         2424