iterations/neb0_image09_iter36_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 2024.09.29  22:08:43
 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  0.472  0.214  0.494-   6 1.64   5 1.65
   2  0.559  0.451  0.402-   8 1.64   6 1.65
   3  0.329  0.355  0.674-   5 1.63   7 1.65
   4  0.368  0.586  0.538-   7 1.65   8 1.65
   5  0.336  0.217  0.587-   9 1.48  10 1.49   3 1.63   1 1.65
   6  0.603  0.299  0.445-  11 1.48  12 1.49   1 1.64   2 1.65
   7  0.296  0.517  0.669-  13 1.48  14 1.48   4 1.65   3 1.65
   8  0.507  0.599  0.450-  16 1.49  17 1.50   2 1.64   4 1.65
   9  0.342  0.105  0.683-   5 1.48
  10  0.218  0.208  0.497-   5 1.49
  11  0.658  0.230  0.326-   6 1.48
  12  0.703  0.308  0.555-   6 1.49
  13  0.149  0.536  0.660-   7 1.48
  14  0.348  0.575  0.795-   7 1.48
  15  0.323  0.879  0.413-  18 0.76
  16  0.482  0.675  0.325-   8 1.49
  17  0.610  0.666  0.536-   8 1.50
  18  0.307  0.854  0.482-  15 0.76
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    10.0000000000
  
  Lattice vectors:
  
 A1 = (  10.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  10.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  10.0000000000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.471940040  0.213680990  0.494413320
     0.558533160  0.451265720  0.401829870
     0.329284690  0.355186950  0.673955000
     0.367747270  0.585613510  0.537544370
     0.335807830  0.217098000  0.587062160
     0.602604610  0.298597300  0.444878290
     0.296065510  0.516671560  0.668983800
     0.507169460  0.598940840  0.450494100
     0.341743980  0.104535540  0.683104090
     0.218050580  0.208302880  0.496641070
     0.658430650  0.229979520  0.326037100
     0.702580260  0.307977450  0.554781260
     0.149353720  0.536235830  0.659545510
     0.347619490  0.574722010  0.795426050
     0.323283820  0.879255020  0.412581190
     0.482367370  0.675228070  0.325422470
     0.610454560  0.665623690  0.536341930
     0.307049140  0.853603070  0.482016410

  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) 
   0.47194004  0.21368099  0.49441332
   0.55853316  0.45126572  0.40182987
   0.32928469  0.35518695  0.67395500
   0.36774727  0.58561351  0.53754437
   0.33580783  0.21709800  0.58706216
   0.60260461  0.29859730  0.44487829
   0.29606551  0.51667156  0.66898380
   0.50716946  0.59894084  0.45049410
   0.34174398  0.10453554  0.68310409
   0.21805058  0.20830288  0.49664107
   0.65843065  0.22997952  0.32603710
   0.70258026  0.30797745  0.55478126
   0.14935372  0.53623583  0.65954551
   0.34761949  0.57472201  0.79542605
   0.32328382  0.87925502  0.41258119
   0.48236737  0.67522807  0.32542247
   0.61045456  0.66562369  0.53634193
   0.30704914  0.85360307  0.48201641
 
 position of ions in cartesian coordinates  (Angst):
   4.71940040  2.13680990  4.94413320
   5.58533160  4.51265720  4.01829870
   3.29284690  3.55186950  6.73955000
   3.67747270  5.85613510  5.37544370
   3.35807830  2.17098000  5.87062160
   6.02604610  2.98597300  4.44878290
   2.96065510  5.16671560  6.68983800
   5.07169460  5.98940840  4.50494100
   3.41743980  1.04535540  6.83104090
   2.18050580  2.08302880  4.96641070
   6.58430650  2.29979520  3.26037100
   7.02580260  3.07977450  5.54781260
   1.49353720  5.36235830  6.59545510
   3.47619490  5.74722010  7.95426050
   3.23283820  8.79255020  4.12581190
   4.82367370  6.75228070  3.25422470
   6.10454560  6.65623690  5.36341930
   3.07049140  8.53603070  4.82016410
 


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


 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         1343
 Maximum index for augmentation-charges         4061 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.3748617E+03  (-0.1428239E+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  =      1082.50062897
  -Hartree energ DENC   =     -2873.54758650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10028653
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01560925
  eigenvalues    EBANDS =      -266.93204671
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       374.86170953 eV

  energy without entropy =      374.84610028  energy(sigma->0) =      374.85650644


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




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



 eigenvalue-minimisations  :   877
 total energy-change (2. order) :-0.3722800E+03  (-0.3598064E+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  =      1082.50062897
  -Hartree energ DENC   =     -2873.54758650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10028653
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00448616
  eigenvalues    EBANDS =      -639.20093116
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.58170198 eV

  energy without entropy =        2.57721582  energy(sigma->0) =        2.58020660


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




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



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.9932175E+02  (-0.9899200E+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  =      1082.50062897
  -Hartree energ DENC   =     -2873.54758650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10028653
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01417570
  eigenvalues    EBANDS =      -738.53237286
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -96.74005017 eV

  energy without entropy =      -96.75422587  energy(sigma->0) =      -96.74477541


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.4487612E+01  (-0.4478269E+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  =      1082.50062897
  -Hartree energ DENC   =     -2873.54758650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10028653
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01806792
  eigenvalues    EBANDS =      -743.02387709
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -101.22766218 eV

  energy without entropy =     -101.24573011  energy(sigma->0) =     -101.23368483


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.8872078E-01  (-0.8868068E-01)
 number of electron      49.9999942 magnetization 
 augmentation part        2.7000133 magnetization 

 Broyden mixing:
  rms(total) = 0.22723E+01    rms(broyden)= 0.22714E+01
  rms(prec ) = 0.27751E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -2873.54758650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10028653
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01776284
  eigenvalues    EBANDS =      -743.11229279
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -101.31638297 eV

  energy without entropy =     -101.33414581  energy(sigma->0) =     -101.32230391


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.8663061E+01  (-0.3084544E+01)
 number of electron      49.9999949 magnetization 
 augmentation part        2.1324747 magnetization 

 Broyden mixing:
  rms(total) = 0.11935E+01    rms(broyden)= 0.11931E+01
  rms(prec ) = 0.13258E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1907
  1.1907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -2975.56917924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.93067984
  PAW double counting   =      3161.45129754    -3099.84513226
  entropy T*S    EENTRO =         0.01674641
  eigenvalues    EBANDS =      -637.77351467
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -92.65332221 eV

  energy without entropy =      -92.67006862  energy(sigma->0) =      -92.65890434


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.8705108E+00  (-0.1716449E+00)
 number of electron      49.9999949 magnetization 
 augmentation part        2.0455659 magnetization 

 Broyden mixing:
  rms(total) = 0.47945E+00    rms(broyden)= 0.47938E+00
  rms(prec ) = 0.58343E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2752
  1.1135  1.4370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3002.11445499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.11671646
  PAW double counting   =      4890.37633598    -4828.89868708
  entropy T*S    EENTRO =         0.01490971
  eigenvalues    EBANDS =      -612.41341160
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.78281136 eV

  energy without entropy =      -91.79772107  energy(sigma->0) =      -91.78778126


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.3755242E+00  (-0.5428028E-01)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0646709 magnetization 

 Broyden mixing:
  rms(total) = 0.16408E+00    rms(broyden)= 0.16407E+00
  rms(prec ) = 0.22350E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4729
  2.1953  1.1118  1.1118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3017.76602166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.41402630
  PAW double counting   =      5659.76868619    -5598.30224645
  entropy T*S    EENTRO =         0.01385177
  eigenvalues    EBANDS =      -597.67136345
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.40728714 eV

  energy without entropy =      -91.42113891  energy(sigma->0) =      -91.41190439


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.8319028E-01  (-0.1314110E-01)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0668924 magnetization 

 Broyden mixing:
  rms(total) = 0.42463E-01    rms(broyden)= 0.42441E-01
  rms(prec ) = 0.86086E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5723
  2.4283  1.0964  1.0964  1.6680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3033.65279263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.42024072
  PAW double counting   =      5964.00696795    -5902.59408886
  entropy T*S    EENTRO =         0.01381188
  eigenvalues    EBANDS =      -582.65401609
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.32409686 eV

  energy without entropy =      -91.33790874  energy(sigma->0) =      -91.32870082


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




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



 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.9002162E-02  (-0.4358294E-02)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0564883 magnetization 

 Broyden mixing:
  rms(total) = 0.29905E-01    rms(broyden)= 0.29893E-01
  rms(prec ) = 0.53478E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6545
  2.4943  2.4943  0.9545  1.1648  1.1648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3043.46072898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.80271571
  PAW double counting   =      5976.78017152    -5915.38183359
  entropy T*S    EENTRO =         0.01406167
  eigenvalues    EBANDS =      -573.20526119
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.31509470 eV

  energy without entropy =      -91.32915637  energy(sigma->0) =      -91.31978192


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




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



 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.4516703E-02  (-0.1288036E-02)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0637745 magnetization 

 Broyden mixing:
  rms(total) = 0.14856E-01    rms(broyden)= 0.14847E-01
  rms(prec ) = 0.30238E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6376
  2.7500  2.0377  1.7657  0.9523  1.1601  1.1601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3044.92777494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.71492800
  PAW double counting   =      5893.85768738    -5832.41149855
  entropy T*S    EENTRO =         0.01400909
  eigenvalues    EBANDS =      -571.70274254
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.31961140 eV

  energy without entropy =      -91.33362048  energy(sigma->0) =      -91.32428109


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




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



 eigenvalue-minimisations  :   623
 total energy-change (2. order) :-0.2821597E-02  (-0.2585879E-03)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0635935 magnetization 

 Broyden mixing:
  rms(total) = 0.10370E-01    rms(broyden)= 0.10369E-01
  rms(prec ) = 0.19275E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7739
  3.5920  2.5213  2.0349  1.1485  1.1485  0.9799  0.9923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3047.81082116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.81431963
  PAW double counting   =      5913.82451669    -5852.37760114
  entropy T*S    EENTRO =         0.01398509
  eigenvalues    EBANDS =      -568.92261227
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.32243300 eV

  energy without entropy =      -91.33641809  energy(sigma->0) =      -91.32709469


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




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



 eigenvalue-minimisations  :   658
 total energy-change (2. order) :-0.3821664E-02  (-0.1538512E-03)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0614755 magnetization 

 Broyden mixing:
  rms(total) = 0.47002E-02    rms(broyden)= 0.46971E-02
  rms(prec ) = 0.92947E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7850
  3.9201  2.3729  2.3037  0.9486  1.2013  1.2013  1.1661  1.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3049.56127575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.83330713
  PAW double counting   =      5913.53065474    -5852.08311095
  entropy T*S    EENTRO =         0.01401523
  eigenvalues    EBANDS =      -567.19562522
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.32625466 eV

  energy without entropy =      -91.34026989  energy(sigma->0) =      -91.33092640


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




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



 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.3332453E-02  (-0.6619205E-04)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0614879 magnetization 

 Broyden mixing:
  rms(total) = 0.30787E-02    rms(broyden)= 0.30768E-02
  rms(prec ) = 0.56053E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9029
  5.4136  2.6534  2.3425  1.4905  0.9165  1.0710  1.0710  1.0840  1.0840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3050.07901771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.83566570
  PAW double counting   =      5917.75496478    -5856.30780902
  entropy T*S    EENTRO =         0.01403930
  eigenvalues    EBANDS =      -566.68321033
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.32958711 eV

  energy without entropy =      -91.34362641  energy(sigma->0) =      -91.33426688


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




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



 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1497539E-02  (-0.1817794E-04)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0609337 magnetization 

 Broyden mixing:
  rms(total) = 0.30769E-02    rms(broyden)= 0.30764E-02
  rms(prec ) = 0.45460E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9011
  5.8748  2.6969  2.3605  1.8020  0.9501  0.9501  1.1106  1.1106  1.0778  1.0778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3050.34435237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84045715
  PAW double counting   =      5920.25916796    -5858.81421326
  entropy T*S    EENTRO =         0.01403740
  eigenvalues    EBANDS =      -566.42196170
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33108465 eV

  energy without entropy =      -91.34512206  energy(sigma->0) =      -91.33576379


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




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



 eigenvalue-minimisations  :   671
 total energy-change (2. order) :-0.1214234E-02  (-0.2102171E-04)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0614099 magnetization 

 Broyden mixing:
  rms(total) = 0.13750E-02    rms(broyden)= 0.13733E-02
  rms(prec ) = 0.23132E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0075
  6.9030  3.1681  2.5137  1.9933  1.1585  1.1585  1.2460  0.9650  0.9650  1.0055
  1.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3050.28689292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.83212359
  PAW double counting   =      5916.37910347    -5854.93287468
  entropy T*S    EENTRO =         0.01402718
  eigenvalues    EBANDS =      -566.47356570
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33229889 eV

  energy without entropy =      -91.34632606  energy(sigma->0) =      -91.33697461


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




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



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.5997416E-03  (-0.6224034E-05)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0616718 magnetization 

 Broyden mixing:
  rms(total) = 0.12896E-02    rms(broyden)= 0.12894E-02
  rms(prec ) = 0.17254E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9961
  7.0220  3.3358  2.4861  2.2687  1.6328  1.1335  1.1335  0.9839  0.9839  0.9176
  1.0275  1.0275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3050.21575558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82736345
  PAW double counting   =      5915.41169409    -5853.96486526
  entropy T*S    EENTRO =         0.01402479
  eigenvalues    EBANDS =      -566.54114028
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33289863 eV

  energy without entropy =      -91.34692342  energy(sigma->0) =      -91.33757356


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




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



 eigenvalue-minimisations  :   589
 total energy-change (2. order) :-0.2537190E-03  (-0.4233441E-05)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0617469 magnetization 

 Broyden mixing:
  rms(total) = 0.98498E-03    rms(broyden)= 0.98448E-03
  rms(prec ) = 0.12450E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0517
  7.2656  4.0385  2.5245  2.5245  1.5716  1.3492  1.1956  1.1956  1.1104  0.9328
  0.9328  1.0157  1.0157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3050.17614285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82540811
  PAW double counting   =      5914.64049548    -5853.19323180
  entropy T*S    EENTRO =         0.01402868
  eigenvalues    EBANDS =      -566.57949013
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33315235 eV

  energy without entropy =      -91.34718102  energy(sigma->0) =      -91.33782857


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




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



 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9457388E-04  (-0.1737094E-05)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0615315 magnetization 

 Broyden mixing:
  rms(total) = 0.53574E-03    rms(broyden)= 0.53541E-03
  rms(prec ) = 0.69019E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0302
  7.6325  4.3454  2.6957  2.3227  1.8885  1.0348  1.0348  1.1968  1.1968  1.1562
  1.1562  0.9714  0.8957  0.8957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3050.20172563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82719565
  PAW double counting   =      5915.86189785    -5854.41519577
  entropy T*S    EENTRO =         0.01403306
  eigenvalues    EBANDS =      -566.55523225
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33324692 eV

  energy without entropy =      -91.34727998  energy(sigma->0) =      -91.33792461


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




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



 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.2056822E-04  (-0.5586844E-06)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0614233 magnetization 

 Broyden mixing:
  rms(total) = 0.33114E-03    rms(broyden)= 0.33098E-03
  rms(prec ) = 0.43415E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0098
  7.6362  4.5323  2.5443  2.5443  1.9480  1.2961  1.2961  1.0655  1.0655  1.1563
  1.1563  1.0300  0.9512  0.9623  0.9623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3050.21204984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82802634
  PAW double counting   =      5916.26763541    -5854.82102978
  entropy T*S    EENTRO =         0.01403148
  eigenvalues    EBANDS =      -566.54566127
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33326749 eV

  energy without entropy =      -91.34729897  energy(sigma->0) =      -91.33794465


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




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



 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.2026154E-04  (-0.7504783E-06)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0614878 magnetization 

 Broyden mixing:
  rms(total) = 0.31959E-03    rms(broyden)= 0.31925E-03
  rms(prec ) = 0.41464E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0205
  7.8717  4.7684  2.7051  2.7051  1.8581  1.8581  1.0914  1.0914  1.2144  1.2144
  1.1267  1.1267  0.9520  0.9520  0.8960  0.8960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3050.19545235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82722622
  PAW double counting   =      5915.64913273    -5854.20235640
  entropy T*S    EENTRO =         0.01402711
  eigenvalues    EBANDS =      -566.56164523
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33328775 eV

  energy without entropy =      -91.34731486  energy(sigma->0) =      -91.33796345


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




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



 eigenvalue-minimisations  :   461
 total energy-change (2. order) :-0.8614312E-05  (-0.2039861E-06)
 number of electron      49.9999950 magnetization 
 augmentation part        2.0614878 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1082.50062897
  -Hartree energ DENC   =     -3050.19874514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82736639
  PAW double counting   =      5915.69524843    -5854.24851754
  entropy T*S    EENTRO =         0.01402797
  eigenvalues    EBANDS =      -566.55845663
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33329636 eV

  energy without entropy =      -91.34732433  energy(sigma->0) =      -91.33797235


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




 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 -79.6637       2 -79.6836       3 -79.7511       4 -79.7577       5 -93.1087
       6 -93.0979       7 -93.2021       8 -93.1497       9 -39.6793      10 -39.6665
      11 -39.6876      12 -39.6299      13 -39.7481      14 -39.7302      15 -40.3490
      16 -39.6568      17 -39.6297      18 -40.3588
 
 
 
 E-fermi :  -5.7256     XC(G=0):  -2.5963     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3359      2.00000
      2     -23.8068      2.00000
      3     -23.7911      2.00000
      4     -23.2399      2.00000
      5     -14.2844      2.00000
      6     -13.0552      2.00000
      7     -13.0325      2.00000
      8     -11.0406      2.00000
      9     -10.3103      2.00000
     10      -9.6781      2.00000
     11      -9.4161      2.00000
     12      -9.2106      2.00000
     13      -9.1583      2.00000
     14      -8.9711      2.00000
     15      -8.7941      2.00000
     16      -8.4825      2.00000
     17      -8.1388      2.00000
     18      -7.6949      2.00000
     19      -7.5929      2.00000
     20      -7.1511      2.00000
     21      -6.9381      2.00000
     22      -6.8309      2.00000
     23      -6.2325      2.00198
     24      -6.1897      2.00497
     25      -5.8888      1.98814
     26       0.1901      0.00000
     27       0.3964      0.00000
     28       0.4854      0.00000
     29       0.6166      0.00000
     30       0.7400      0.00000
     31       1.2996      0.00000
     32       1.4168      0.00000
     33       1.4990      0.00000
     34       1.5332      0.00000
     35       1.7771      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3363      2.00000
      2     -23.8073      2.00000
      3     -23.7915      2.00000
      4     -23.2405      2.00000
      5     -14.2846      2.00000
      6     -13.0554      2.00000
      7     -13.0330      2.00000
      8     -11.0412      2.00000
      9     -10.3087      2.00000
     10      -9.6803      2.00000
     11      -9.4157      2.00000
     12      -9.2119      2.00000
     13      -9.1588      2.00000
     14      -8.9716      2.00000
     15      -8.7940      2.00000
     16      -8.4831      2.00000
     17      -8.1394      2.00000
     18      -7.6956      2.00000
     19      -7.5939      2.00000
     20      -7.1524      2.00000
     21      -6.9393      2.00000
     22      -6.8319      2.00000
     23      -6.2283      2.00218
     24      -6.1906      2.00488
     25      -5.8961      2.00470
     26       0.3230      0.00000
     27       0.3345      0.00000
     28       0.5972      0.00000
     29       0.6698      0.00000
     30       0.7114      0.00000
     31       0.9297      0.00000
     32       1.4578      0.00000
     33       1.4756      0.00000
     34       1.6777      0.00000
     35       1.7342      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3363      2.00000
      2     -23.8072      2.00000
      3     -23.7917      2.00000
      4     -23.2404      2.00000
      5     -14.2840      2.00000
      6     -13.0556      2.00000
      7     -13.0344      2.00000
      8     -11.0397      2.00000
      9     -10.2892      2.00000
     10      -9.6588      2.00000
     11      -9.4835      2.00000
     12      -9.2744      2.00000
     13      -9.1764      2.00000
     14      -8.9134      2.00000
     15      -8.7121      2.00000
     16      -8.4831      2.00000
     17      -8.1672      2.00000
     18      -7.6930      2.00000
     19      -7.5932      2.00000
     20      -7.1530      2.00000
     21      -6.9365      2.00000
     22      -6.8470      2.00000
     23      -6.2309      2.00205
     24      -6.1942      2.00454
     25      -5.8852      1.97919
     26       0.2716      0.00000
     27       0.4739      0.00000
     28       0.5327      0.00000
     29       0.6122      0.00000
     30       0.9422      0.00000
     31       1.1056      0.00000
     32       1.2799      0.00000
     33       1.3586      0.00000
     34       1.5646      0.00000
     35       1.7182      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3364      2.00000
      2     -23.8073      2.00000
      3     -23.7916      2.00000
      4     -23.2404      2.00000
      5     -14.2846      2.00000
      6     -13.0554      2.00000
      7     -13.0328      2.00000
      8     -11.0411      2.00000
      9     -10.3104      2.00000
     10      -9.6785      2.00000
     11      -9.4164      2.00000
     12      -9.2112      2.00000
     13      -9.1592      2.00000
     14      -8.9719      2.00000
     15      -8.7943      2.00000
     16      -8.4821      2.00000
     17      -8.1399      2.00000
     18      -7.6955      2.00000
     19      -7.5938      2.00000
     20      -7.1525      2.00000
     21      -6.9373      2.00000
     22      -6.8319      2.00000
     23      -6.2329      2.00196
     24      -6.1916      2.00478
     25      -5.8907      1.99258
     26       0.3183      0.00000
     27       0.4254      0.00000
     28       0.4927      0.00000
     29       0.6322      0.00000
     30       0.7520      0.00000
     31       0.8497      0.00000
     32       1.3111      0.00000
     33       1.6572      0.00000
     34       1.6795      0.00000
     35       1.7720      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3362      2.00000
      2     -23.8072      2.00000
      3     -23.7917      2.00000
      4     -23.2404      2.00000
      5     -14.2840      2.00000
      6     -13.0556      2.00000
      7     -13.0347      2.00000
      8     -11.0397      2.00000
      9     -10.2873      2.00000
     10      -9.6606      2.00000
     11      -9.4828      2.00000
     12      -9.2745      2.00000
     13      -9.1769      2.00000
     14      -8.9134      2.00000
     15      -8.7118      2.00000
     16      -8.4831      2.00000
     17      -8.1673      2.00000
     18      -7.6930      2.00000
     19      -7.5931      2.00000
     20      -7.1531      2.00000
     21      -6.9369      2.00000
     22      -6.8472      2.00000
     23      -6.2265      2.00227
     24      -6.1940      2.00456
     25      -5.8919      1.99546
     26       0.3467      0.00000
     27       0.5351      0.00000
     28       0.5708      0.00000
     29       0.6532      0.00000
     30       0.9255      0.00000
     31       1.0416      0.00000
     32       1.2280      0.00000
     33       1.3764      0.00000
     34       1.4854      0.00000
     35       1.5197      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.3363      2.00000
      2     -23.8073      2.00000
      3     -23.7916      2.00000
      4     -23.2404      2.00000
      5     -14.2840      2.00000
      6     -13.0555      2.00000
      7     -13.0345      2.00000
      8     -11.0398      2.00000
      9     -10.2889      2.00000
     10      -9.6588      2.00000
     11      -9.4834      2.00000
     12      -9.2742      2.00000
     13      -9.1772      2.00000
     14      -8.9135      2.00000
     15      -8.7120      2.00000
     16      -8.4821      2.00000
     17      -8.1678      2.00000
     18      -7.6931      2.00000
     19      -7.5931      2.00000
     20      -7.1531      2.00000
     21      -6.9350      2.00000
     22      -6.8470      2.00000
     23      -6.2305      2.00207
     24      -6.1953      2.00443
     25      -5.8863      1.98191
     26       0.3827      0.00000
     27       0.4198      0.00000
     28       0.5847      0.00000
     29       0.6806      0.00000
     30       0.8951      0.00000
     31       1.0270      0.00000
     32       1.2167      0.00000
     33       1.3494      0.00000
     34       1.5046      0.00000
     35       1.6916      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3363      2.00000
      2     -23.8073      2.00000
      3     -23.7915      2.00000
      4     -23.2405      2.00000
      5     -14.2846      2.00000
      6     -13.0554      2.00000
      7     -13.0329      2.00000
      8     -11.0412      2.00000
      9     -10.3084      2.00000
     10      -9.6801      2.00000
     11      -9.4157      2.00000
     12      -9.2120      2.00000
     13      -9.1593      2.00000
     14      -8.9718      2.00000
     15      -8.7940      2.00000
     16      -8.4820      2.00000
     17      -8.1398      2.00000
     18      -7.6956      2.00000
     19      -7.5939      2.00000
     20      -7.1528      2.00000
     21      -6.9380      2.00000
     22      -6.8317      2.00000
     23      -6.2280      2.00219
     24      -6.1915      2.00479
     25      -5.8973      2.00719
     26       0.3120      0.00000
     27       0.3862      0.00000
     28       0.5577      0.00000
     29       0.6866      0.00000
     30       0.8591      0.00000
     31       1.0294      0.00000
     32       1.2015      0.00000
     33       1.4483      0.00000
     34       1.5819      0.00000
     35       1.7968      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.3359      2.00000
      2     -23.8069      2.00000
      3     -23.7912      2.00000
      4     -23.2401      2.00000
      5     -14.2839      2.00000
      6     -13.0553      2.00000
      7     -13.0345      2.00000
      8     -11.0392      2.00000
      9     -10.2868      2.00000
     10      -9.6602      2.00000
     11      -9.4823      2.00000
     12      -9.2741      2.00000
     13      -9.1773      2.00000
     14      -8.9130      2.00000
     15      -8.7114      2.00000
     16      -8.4818      2.00000
     17      -8.1676      2.00000
     18      -7.6925      2.00000
     19      -7.5927      2.00000
     20      -7.1528      2.00000
     21      -6.9353      2.00000
     22      -6.8461      2.00000
     23      -6.2255      2.00232
     24      -6.1948      2.00448
     25      -5.8923      1.99638
     26       0.3727      0.00000
     27       0.5101      0.00000
     28       0.5658      0.00000
     29       0.6755      0.00000
     30       1.0036      0.00000
     31       1.1649      0.00000
     32       1.2081      0.00000
     33       1.3522      0.00000
     34       1.5206      0.00000
     35       1.6235      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
 13.676 -16.756  -0.042  -0.020   0.001   0.053   0.025  -0.001
-16.756  20.561   0.054   0.026  -0.001  -0.068  -0.032   0.001
 -0.042   0.054 -10.242   0.013  -0.037  12.651  -0.017   0.049
 -0.020   0.026   0.013 -10.250   0.065  -0.017  12.661  -0.087
  0.001  -0.001  -0.037   0.065 -10.337   0.049  -0.087  12.778
  0.053  -0.068  12.651  -0.017   0.049 -15.545   0.023  -0.066
  0.025  -0.032  -0.017  12.661  -0.087   0.023 -15.558   0.117
 -0.001   0.001   0.049  -0.087  12.778  -0.066   0.117 -15.715
 total augmentation occupancy for first ion, spin component:           1
  3.017   0.576   0.150   0.067  -0.001   0.061   0.027  -0.001
  0.576   0.141   0.137   0.065  -0.003   0.028   0.013  -0.001
  0.150   0.137   2.269  -0.029   0.074   0.279  -0.018   0.050
  0.067   0.065  -0.029   2.302  -0.127  -0.018   0.294  -0.089
 -0.001  -0.003   0.074  -0.127   2.459   0.050  -0.089   0.410
  0.061   0.028   0.279  -0.018   0.050   0.039  -0.005   0.014
  0.027   0.013  -0.018   0.294  -0.089  -0.005   0.044  -0.025
 -0.001  -0.001   0.050  -0.089   0.410   0.014  -0.025   0.076


------------------------ 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      78.06077  1259.41530  -254.97756   -80.06413   -58.80047  -729.92554
  Hartree   787.89552  1706.87908   555.43047   -59.24400   -41.28216  -472.73236
  E(xc)    -204.64261  -204.05795  -204.72475    -0.05806    -0.10675    -0.62794
  Local   -1446.60831 -3526.39280  -885.71303   138.15248    96.74613  1178.35795
  n-local    15.18917    14.47845    15.14908     0.17532     0.60277     0.42368
  augment     7.62822     6.99349     7.88419     0.03049     0.02646     0.78763
  Kinetic   752.07540   733.20154   756.02366     0.72367     3.06251    23.94436
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.8687786     -1.9498475     -3.3948843     -0.2842302      0.2484979      0.2277792
  in kB       -4.5962920     -3.1240014     -5.4392066     -0.4553873      0.3981376      0.3649426
  external PRESSURE =      -4.3865000 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
 -----------------------------------------------------------------------------------------------
   -.341E+02 0.190E+03 0.584E+02   0.344E+02 -.208E+03 -.666E+02   -.455E+00 0.172E+02 0.834E+01   0.130E-03 0.570E-03 0.342E-03
   -.117E+03 -.395E+02 0.167E+03   0.119E+03 0.399E+02 -.186E+03   -.124E+01 -.598E+00 0.185E+02   0.262E-03 0.239E-03 -.555E-03
   0.710E+02 0.508E+02 -.190E+03   -.658E+02 -.544E+02 0.209E+03   -.520E+01 0.404E+01 -.184E+02   -.155E-03 0.453E-04 0.606E-03
   0.973E+02 -.158E+03 0.216E+02   -.110E+03 0.169E+03 -.305E+02   0.130E+02 -.105E+02 0.897E+01   0.148E-06 0.174E-03 0.149E-03
   0.113E+03 0.143E+03 -.254E+02   -.116E+03 -.145E+03 0.258E+02   0.264E+01 0.176E+01 -.584E+00   -.131E-02 0.453E-03 0.125E-02
   -.170E+03 0.763E+02 0.420E+02   0.174E+03 -.775E+02 -.417E+02   -.309E+01 0.132E+01 -.321E+00   0.108E-02 0.149E-02 -.660E-03
   0.110E+03 -.894E+02 -.128E+03   -.113E+03 0.908E+02 0.131E+03   0.215E+01 -.156E+01 -.280E+01   0.752E-04 -.429E-03 0.206E-03
   -.809E+02 -.154E+03 0.568E+02   0.830E+02 0.156E+03 -.578E+02   -.212E+01 -.243E+01 0.103E+01   0.248E-03 -.538E-03 -.270E-03
   0.774E+01 0.403E+02 -.333E+02   -.761E+01 -.428E+02 0.354E+02   -.139E+00 0.245E+01 -.210E+01   -.827E-04 -.363E-04 0.892E-04
   0.460E+02 0.172E+02 0.247E+02   -.486E+02 -.174E+02 -.266E+02   0.251E+01 0.197E+00 0.194E+01   -.106E-03 0.108E-04 0.491E-04
   -.301E+02 0.256E+02 0.393E+02   0.313E+02 -.271E+02 -.419E+02   -.122E+01 0.151E+01 0.259E+01   0.838E-04 0.401E-04 -.966E-04
   -.462E+02 0.678E+01 -.279E+02   0.484E+02 -.661E+01 0.303E+02   -.213E+01 -.200E+00 -.232E+01   0.850E-04 0.806E-04 0.239E-04
   0.514E+02 -.140E+02 -.958E+01   -.546E+02 0.144E+02 0.928E+01   0.318E+01 -.417E+00 0.179E+00   -.866E-05 -.239E-04 0.599E-04
   -.427E+01 -.244E+02 -.486E+02   0.547E+01 0.257E+02 0.514E+02   -.109E+01 -.124E+01 -.275E+01   -.205E-05 -.323E-05 0.302E-04
   0.534E+01 -.122E+02 0.288E+02   -.435E+01 0.139E+02 -.331E+02   -.105E+01 -.166E+01 0.455E+01   0.250E-04 -.149E-04 0.216E-04
   -.593E+00 -.317E+02 0.434E+02   -.201E-01 0.334E+02 -.460E+02   0.511E+00 -.163E+01 0.272E+01   0.396E-04 -.942E-05 -.378E-04
   -.395E+02 -.319E+02 -.193E+02   0.415E+02 0.332E+02 0.210E+02   -.213E+01 -.139E+01 -.177E+01   -.152E-04 -.216E-04 -.966E-05
   0.159E+02 -.403E+01 -.128E+02   -.169E+02 0.243E+01 0.172E+02   0.108E+01 0.170E+01 -.453E+01   0.323E-04 0.233E-05 0.103E-04
 -----------------------------------------------------------------------------------------------
   -.523E+01 -.855E+01 -.132E+02   0.142E-13 0.533E-14 -.355E-13   0.522E+01 0.852E+01 0.132E+02   0.376E-03 0.203E-02 0.121E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71940      2.13681      4.94413        -0.185063     -0.141058      0.109350
      5.58533      4.51266      4.01830         0.149556     -0.183707     -0.008617
      3.29285      3.55187      6.73955        -0.060286      0.409921      0.186364
      3.67747      5.85614      5.37544        -0.055078      0.004175      0.103915
      3.35808      2.17098      5.87062         0.147489     -0.249615     -0.217453
      6.02605      2.98597      4.44878         0.064326      0.156333     -0.048776
      2.96066      5.16672      6.68984         0.071880     -0.153489     -0.051519
      5.07169      5.98941      4.50494         0.032770      0.138859      0.008834
      3.41744      1.04536      6.83104        -0.011465     -0.075396      0.029914
      2.18051      2.08303      4.96641        -0.034278     -0.017258     -0.018962
      6.58431      2.29980      3.26037         0.006249      0.011036     -0.055160
      7.02580      3.07977      5.54781         0.020670     -0.030259      0.054288
      1.49354      5.36236      6.59546        -0.054554      0.045060     -0.124227
      3.47619      5.74722      7.95426         0.109764      0.065843     -0.003710
      3.23284      8.79255      4.12581        -0.057616     -0.023482      0.208160
      4.82367      6.75228      3.25422        -0.100745      0.040426      0.112715
      6.10455      6.65624      5.36342        -0.074440     -0.103184     -0.072576
      3.07049      8.53603      4.82016         0.030817      0.105796     -0.212539
 -----------------------------------------------------------------------------------
    total drift:                               -0.014366     -0.027957     -0.009327


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -91.3332963645 eV

  energy  without entropy=      -91.3473243336  energy(sigma->0) =      -91.33797235
 


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




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



volume of typ            1:     0.7 %

volume of typ            2:     2.3 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.236   2.977   0.005   4.218
    2        1.236   2.976   0.005   4.217
    3        1.237   2.976   0.005   4.218
    4        1.236   2.970   0.005   4.211
    5        0.674   0.962   0.310   1.945
    6        0.672   0.961   0.309   1.942
    7        0.672   0.955   0.302   1.929
    8        0.672   0.954   0.305   1.930
    9        0.153   0.001   0.000   0.154
   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   0.153
   14        0.153   0.001   0.000   0.153
   15        0.156   0.001   0.000   0.157
   16        0.152   0.001   0.000   0.153
   17        0.151   0.001   0.000   0.151
   18        0.155   0.001   0.000   0.157
--------------------------------------------------
tot           9.16   15.74    1.25   26.15
 

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

   base      :      30000. kBytes
   nonlr-proj:       1515. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      157.741
                            User time (sec):      156.849
                          System time (sec):        0.892
                         Elapsed time (sec):      158.330
  
                   Maximum memory used (kb):      885252.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       170878
                          Major page faults:            0
                 Voluntary context switches:         4366