./iterations/neb0_image06_iter122_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  02:10:13
 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  0.470  0.228  0.490-   5 1.64   6 1.64
   2  0.558  0.472  0.417-   6 1.62   8 1.63
   3  0.322  0.354  0.676-   7 1.64   5 1.64
   4  0.352  0.577  0.527-   7 1.65   8 1.70
   5  0.330  0.224  0.575-   9 1.49  10 1.49   1 1.64   3 1.64
   6  0.600  0.319  0.449-  11 1.48  12 1.49   2 1.62   1 1.64
   7  0.293  0.516  0.668-  13 1.49  14 1.49   3 1.64   4 1.65
   8  0.495  0.620  0.445-  16 1.51  17 1.51   2 1.63   4 1.70
   9  0.329  0.101  0.658-   5 1.49
  10  0.214  0.226  0.480-   5 1.49
  11  0.654  0.264  0.323-   6 1.48
  12  0.698  0.322  0.560-   6 1.49
  13  0.146  0.537  0.675-   7 1.49
  14  0.361  0.578  0.785-   7 1.49
  15  0.379  0.802  0.464-
  16  0.488  0.680  0.307-   8 1.51
  17  0.591  0.699  0.531-   8 1.51
  18  0.329  0.754  0.501-
 
  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)
     0.470153790  0.227719740  0.489859440
     0.558029830  0.472168080  0.417407360
     0.322436880  0.353963760  0.675623630
     0.351727640  0.576625560  0.526715130
     0.329826440  0.224288410  0.574763050
     0.600072170  0.319310190  0.448877420
     0.292995320  0.515501040  0.668305680
     0.494661600  0.620096870  0.445395820
     0.328934620  0.100877420  0.657570130
     0.214032740  0.226122620  0.480272320
     0.654397890  0.263717780  0.323354620
     0.698280100  0.322117150  0.560428250
     0.145741370  0.537177850  0.674670510
     0.361426170  0.577966020  0.785204760
     0.379229140  0.801518430  0.463869430
     0.487994720  0.680322330  0.307370920
     0.591273740  0.698902350  0.530783150
     0.328871930  0.754122310  0.500586370

  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) 
   0.47015379  0.22771974  0.48985944
   0.55802983  0.47216808  0.41740736
   0.32243688  0.35396376  0.67562363
   0.35172764  0.57662556  0.52671513
   0.32982644  0.22428841  0.57476305
   0.60007217  0.31931019  0.44887742
   0.29299532  0.51550104  0.66830568
   0.49466160  0.62009687  0.44539582
   0.32893462  0.10087742  0.65757013
   0.21403274  0.22612262  0.48027232
   0.65439789  0.26371778  0.32335462
   0.69828010  0.32211715  0.56042825
   0.14574137  0.53717785  0.67467051
   0.36142617  0.57796602  0.78520476
   0.37922914  0.80151843  0.46386943
   0.48799472  0.68032233  0.30737092
   0.59127374  0.69890235  0.53078315
   0.32887193  0.75412231  0.50058637
 
 position of ions in cartesian coordinates  (Angst):
   4.70153790  2.27719740  4.89859440
   5.58029830  4.72168080  4.17407360
   3.22436880  3.53963760  6.75623630
   3.51727640  5.76625560  5.26715130
   3.29826440  2.24288410  5.74763050
   6.00072170  3.19310190  4.48877420
   2.92995320  5.15501040  6.68305680
   4.94661600  6.20096870  4.45395820
   3.28934620  1.00877420  6.57570130
   2.14032740  2.26122620  4.80272320
   6.54397890  2.63717780  3.23354620
   6.98280100  3.22117150  5.60428250
   1.45741370  5.37177850  6.74670510
   3.61426170  5.77966020  7.85204760
   3.79229140  8.01518430  4.63869430
   4.87994720  6.80322330  3.07370920
   5.91273740  6.98902350  5.30783150
   3.28871930  7.54122310  5.00586370
 


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


 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   218270. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1520. 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         1352
 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  :   632
 total energy-change (2. order) : 0.3757558E+03  (-0.1431097E+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  =      1156.93845213
  -Hartree energ DENC   =     -2946.79512080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.60097244
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.00018064
  eigenvalues    EBANDS =      -267.71311847
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       375.75582265 eV

  energy without entropy =      375.75600329  energy(sigma->0) =      375.75588286


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




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



 eigenvalue-minimisations  :   882
 total energy-change (2. order) :-0.3720064E+03  (-0.3600514E+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  =      1156.93845213
  -Hartree energ DENC   =     -2946.79512080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.60097244
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00744168
  eigenvalues    EBANDS =      -639.72718853
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.74937491 eV

  energy without entropy =        3.74193323  energy(sigma->0) =        3.74689435


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




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



 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.9927912E+02  (-0.9895273E+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  =      1156.93845213
  -Hartree energ DENC   =     -2946.79512080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.60097244
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01716284
  eigenvalues    EBANDS =      -739.01603370
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.52974910 eV

  energy without entropy =      -95.54691194  energy(sigma->0) =      -95.53547005


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.4776345E+01  (-0.4764383E+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  =      1156.93845213
  -Hartree energ DENC   =     -2946.79512080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.60097244
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02362176
  eigenvalues    EBANDS =      -743.79883769
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.30609417 eV

  energy without entropy =     -100.32971593  energy(sigma->0) =     -100.31396809


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.9846717E-01  (-0.9841852E-01)
 number of electron      50.0000056 magnetization 
 augmentation part        2.7015097 magnetization 

 Broyden mixing:
  rms(total) = 0.22625E+01    rms(broyden)= 0.22617E+01
  rms(prec ) = 0.27635E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -2946.79512080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.60097244
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02317982
  eigenvalues    EBANDS =      -743.89686292
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.40456134 eV

  energy without entropy =     -100.42774116  energy(sigma->0) =     -100.41228794


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




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



 eigenvalue-minimisations  :   698
 total energy-change (2. order) : 0.8593344E+01  (-0.3077715E+01)
 number of electron      50.0000049 magnetization 
 augmentation part        2.1391622 magnetization 

 Broyden mixing:
  rms(total) = 0.11790E+01    rms(broyden)= 0.11786E+01
  rms(prec ) = 0.13094E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1933
  1.1933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3049.36599662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.30963539
  PAW double counting   =      3151.25552148    -3089.64408164
  entropy T*S    EENTRO =         0.03227387
  eigenvalues    EBANDS =      -637.97217297
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.81121717 eV

  energy without entropy =      -91.84349104  energy(sigma->0) =      -91.82197513


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8154320E+00  (-0.1753235E+00)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0466630 magnetization 

 Broyden mixing:
  rms(total) = 0.48004E+00    rms(broyden)= 0.47997E+00
  rms(prec ) = 0.58436E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2696
  1.1299  1.4092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3077.09070646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.44965045
  PAW double counting   =      4861.47312178    -4799.99393811
  entropy T*S    EENTRO =         0.03091987
  eigenvalues    EBANDS =      -611.43843606
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.99578521 eV

  energy without entropy =      -91.02670507  energy(sigma->0) =      -91.00609183


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.3770722E+00  (-0.4943755E-01)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0660808 magnetization 

 Broyden mixing:
  rms(total) = 0.16892E+00    rms(broyden)= 0.16891E+00
  rms(prec ) = 0.23040E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4748
  2.2017  1.1113  1.1113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3092.71866252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.67139977
  PAW double counting   =      5596.85986796    -5535.38148111
  entropy T*S    EENTRO =         0.02630883
  eigenvalues    EBANDS =      -596.64974921
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.61871296 eV

  energy without entropy =      -90.64502179  energy(sigma->0) =      -90.62748257


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.9234426E-01  (-0.1386710E-01)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0692444 magnetization 

 Broyden mixing:
  rms(total) = 0.41853E-01    rms(broyden)= 0.41832E-01
  rms(prec ) = 0.86365E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5389
  2.3735  1.1033  1.1033  1.5755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3109.10987044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.68528227
  PAW double counting   =      5911.30271849    -5849.87489879
  entropy T*S    EENTRO =         0.02384579
  eigenvalues    EBANDS =      -581.12704936
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52636871 eV

  energy without entropy =      -90.55021450  energy(sigma->0) =      -90.53431730


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




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



 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.8838815E-02  (-0.3810320E-02)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0600779 magnetization 

 Broyden mixing:
  rms(total) = 0.29487E-01    rms(broyden)= 0.29476E-01
  rms(prec ) = 0.54997E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6376
  2.4342  2.4342  0.9655  1.1771  1.1771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3118.07691205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.03264336
  PAW double counting   =      5921.06431448    -5859.64867996
  entropy T*S    EENTRO =         0.02420243
  eigenvalues    EBANDS =      -572.48670147
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.51752989 eV

  energy without entropy =      -90.54173232  energy(sigma->0) =      -90.52559737


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




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



 eigenvalue-minimisations  :   602
 total energy-change (2. order) :-0.4372003E-02  (-0.1436673E-02)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0674753 magnetization 

 Broyden mixing:
  rms(total) = 0.17803E-01    rms(broyden)= 0.17790E-01
  rms(prec ) = 0.33104E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5331
  2.5525  2.2952  1.0341  1.0341  1.1414  1.1414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3120.59203415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.99633245
  PAW double counting   =      5845.88252168    -5784.42126756
  entropy T*S    EENTRO =         0.02551535
  eigenvalues    EBANDS =      -569.98657299
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52190189 eV

  energy without entropy =      -90.54741724  energy(sigma->0) =      -90.53040701


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




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



 eigenvalue-minimisations  :   690
 total energy-change (2. order) :-0.1076309E-02  (-0.2381375E-03)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0650254 magnetization 

 Broyden mixing:
  rms(total) = 0.11985E-01    rms(broyden)= 0.11984E-01
  rms(prec ) = 0.24367E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6107
  2.7148  2.7148  0.9480  1.2660  1.2660  1.1826  1.1826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3122.56571435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.07332465
  PAW double counting   =      5863.93260362    -5802.47724761
  entropy T*S    EENTRO =         0.02508875
  eigenvalues    EBANDS =      -568.08463658
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52297820 eV

  energy without entropy =      -90.54806695  energy(sigma->0) =      -90.53134112


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




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



 eigenvalue-minimisations  :   686
 total energy-change (2. order) :-0.5077535E-02  (-0.5144794E-03)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0637802 magnetization 

 Broyden mixing:
  rms(total) = 0.98560E-02    rms(broyden)= 0.98469E-02
  rms(prec ) = 0.15547E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5972
  3.3106  2.5266  1.7909  0.9097  1.1040  1.1040  1.0157  1.0157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3124.65681391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.08981085
  PAW double counting   =      5855.27628046    -5793.80926304
  entropy T*S    EENTRO =         0.02393049
  eigenvalues    EBANDS =      -566.02560391
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52805574 eV

  energy without entropy =      -90.55198622  energy(sigma->0) =      -90.53603257


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




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



 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.1165832E-02  (-0.7083243E-04)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0641278 magnetization 

 Broyden mixing:
  rms(total) = 0.76574E-02    rms(broyden)= 0.76572E-02
  rms(prec ) = 0.11856E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6797
  4.1232  2.5765  2.1825  1.1438  1.1438  0.9602  0.9602  1.0137  1.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3125.29030262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.10498887
  PAW double counting   =      5860.00605449    -5798.53880528
  entropy T*S    EENTRO =         0.02431762
  eigenvalues    EBANDS =      -565.40907798
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52922157 eV

  energy without entropy =      -90.55353919  energy(sigma->0) =      -90.53732744


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




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



 eigenvalue-minimisations  :   661
 total energy-change (2. order) :-0.2369450E-02  (-0.1065538E-03)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0634396 magnetization 

 Broyden mixing:
  rms(total) = 0.26783E-02    rms(broyden)= 0.26705E-02
  rms(prec ) = 0.54761E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8058
  5.3933  2.7345  2.1242  1.4795  1.1206  1.1206  0.9626  0.9626  1.0798  1.0798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3125.94343465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.11633373
  PAW double counting   =      5863.28165894    -5801.81751617
  entropy T*S    EENTRO =         0.02491491
  eigenvalues    EBANDS =      -564.76715110
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.53159102 eV

  energy without entropy =      -90.55650593  energy(sigma->0) =      -90.53989599


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




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



 eigenvalue-minimisations  :   650
 total energy-change (2. order) :-0.2370307E-02  (-0.3543352E-04)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0636989 magnetization 

 Broyden mixing:
  rms(total) = 0.31283E-02    rms(broyden)= 0.31275E-02
  rms(prec ) = 0.44355E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8378
  5.9726  2.6474  2.6474  1.6888  1.0401  1.0401  0.9027  1.0522  1.0522  1.0859
  1.0859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3126.04410893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.10789747
  PAW double counting   =      5860.15382828    -5798.69058577
  entropy T*S    EENTRO =         0.02504165
  eigenvalues    EBANDS =      -564.65963735
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.53396133 eV

  energy without entropy =      -90.55900298  energy(sigma->0) =      -90.54230855


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




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



 eigenvalue-minimisations  :   605
 total energy-change (2. order) :-0.1008188E-02  (-0.6072372E-05)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0636182 magnetization 

 Broyden mixing:
  rms(total) = 0.22499E-02    rms(broyden)= 0.22498E-02
  rms(prec ) = 0.30856E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9473
  6.8716  3.1227  2.2893  2.2893  1.1081  1.1081  1.1277  1.1277  1.2106  1.2106
  0.9512  0.9512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3126.15926521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.11073057
  PAW double counting   =      5862.55743788    -5801.09541550
  entropy T*S    EENTRO =         0.02491146
  eigenvalues    EBANDS =      -564.54697205
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.53496951 eV

  energy without entropy =      -90.55988098  energy(sigma->0) =      -90.54327334


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




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



 eigenvalue-minimisations  :   634
 total energy-change (2. order) :-0.6046094E-03  (-0.2218094E-04)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0639980 magnetization 

 Broyden mixing:
  rms(total) = 0.14792E-02    rms(broyden)= 0.14764E-02
  rms(prec ) = 0.19299E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9372
  7.2542  3.5671  2.6290  2.1153  1.1143  1.1143  1.3395  1.0998  1.0998  0.9586
  0.9586  0.9663  0.9663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3126.02637327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.10239847
  PAW double counting   =      5860.56450572    -5799.10135715
  entropy T*S    EENTRO =         0.02459989
  eigenvalues    EBANDS =      -564.67295110
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.53557412 eV

  energy without entropy =      -90.56017401  energy(sigma->0) =      -90.54377409


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




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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1184106E-03  (-0.2824018E-05)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0638520 magnetization 

 Broyden mixing:
  rms(total) = 0.10574E-02    rms(broyden)= 0.10573E-02
  rms(prec ) = 0.13017E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9402
  7.5044  3.7760  2.6020  2.2520  1.1492  1.1492  1.4571  1.1683  1.1683  1.1330
  1.1330  0.9249  0.8725  0.8725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3126.05729825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.10419460
  PAW double counting   =      5861.27802442    -5799.81547733
  entropy T*S    EENTRO =         0.02469988
  eigenvalues    EBANDS =      -564.64343918
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.53569253 eV

  energy without entropy =      -90.56039242  energy(sigma->0) =      -90.54392583


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




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



 eigenvalue-minimisations  :   543
 total energy-change (2. order) :-0.9560515E-04  (-0.2799321E-05)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0637387 magnetization 

 Broyden mixing:
  rms(total) = 0.38636E-03    rms(broyden)= 0.38491E-03
  rms(prec ) = 0.52667E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9616
  7.5707  4.4260  2.6351  2.4433  1.8862  1.1356  1.1356  1.1199  1.1199  1.0967
  1.0967  0.9528  0.9528  0.9263  0.9263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3126.04226654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.10350350
  PAW double counting   =      5860.95640017    -5799.49361421
  entropy T*S    EENTRO =         0.02476747
  eigenvalues    EBANDS =      -564.65818185
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.53578814 eV

  energy without entropy =      -90.56055561  energy(sigma->0) =      -90.54404396


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




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



 eigenvalue-minimisations  :   453
 total energy-change (2. order) :-0.4309004E-04  (-0.3584409E-06)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0637438 magnetization 

 Broyden mixing:
  rms(total) = 0.21005E-03    rms(broyden)= 0.21000E-03
  rms(prec ) = 0.29620E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9778
  7.8104  4.7761  2.7198  2.5688  2.0062  1.1416  1.1416  1.4218  1.0428  1.0428
  1.1251  1.1251  0.9881  0.9621  0.9621  0.8113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3126.02898667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.10315175
  PAW double counting   =      5861.11585607    -5799.65290838
  entropy T*S    EENTRO =         0.02472942
  eigenvalues    EBANDS =      -564.67127675
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.53583123 eV

  energy without entropy =      -90.56056065  energy(sigma->0) =      -90.54407437


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




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



 eigenvalue-minimisations  :   466
 total energy-change (2. order) :-0.1640254E-04  (-0.2944239E-06)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0637598 magnetization 

 Broyden mixing:
  rms(total) = 0.12286E-03    rms(broyden)= 0.12266E-03
  rms(prec ) = 0.17045E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9333
  7.8127  4.8236  2.7438  2.5443  1.9936  1.6403  1.1307  1.1307  1.0122  1.0122
  1.1133  1.1133  1.0206  1.0206  0.9356  0.9094  0.9094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3126.02881286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.10324818
  PAW double counting   =      5861.10927351    -5799.64627438
  entropy T*S    EENTRO =         0.02470502
  eigenvalues    EBANDS =      -564.67159041
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.53584763 eV

  energy without entropy =      -90.56055265  energy(sigma->0) =      -90.54408264


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------



 eigenvalue-minimisations  :   433
 total energy-change (2. order) :-0.6055695E-05  (-0.8267576E-07)
 number of electron      50.0000048 magnetization 
 augmentation part        2.0637598 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1156.93845213
  -Hartree energ DENC   =     -3126.02743101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.10311179
  PAW double counting   =      5860.92871416    -5799.46567026
  entropy T*S    EENTRO =         0.02469026
  eigenvalues    EBANDS =      -564.67287195
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.53585369 eV

  energy without entropy =      -90.56054394  energy(sigma->0) =      -90.54408377


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




 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 -79.6581       2 -79.5722       3 -79.5859       4 -79.5834       5 -93.0735
       6 -93.0046       7 -93.0801       8 -93.3999       9 -39.6320      10 -39.6117
      11 -39.6294      12 -39.6706      13 -39.5989      14 -39.5915      15 -40.6376
      16 -39.8275      17 -39.7623      18 -41.0588
 
 
 
 E-fermi :  -5.7314     XC(G=0):  -2.5636     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2841      2.00000
      2     -23.7481      2.00000
      3     -23.6818      2.00000
      4     -23.1150      2.00000
      5     -14.2993      2.00000
      6     -13.0867      2.00000
      7     -12.9680      2.00000
      8     -11.2699      2.00000
      9     -10.7197      2.00000
     10      -9.8531      2.00000
     11      -9.5887      2.00000
     12      -9.2333      2.00000
     13      -9.1843      2.00000
     14      -8.7538      2.00000
     15      -8.5806      2.00000
     16      -8.3792      2.00000
     17      -8.1471      2.00000
     18      -7.5037      2.00000
     19      -7.4235      2.00000
     20      -7.0515      2.00000
     21      -6.9900      2.00000
     22      -6.3343      2.00017
     23      -6.2110      2.00360
     24      -6.0315      2.05524
     25      -5.8789      1.94458
     26       0.0506      0.00000
     27       0.2509      0.00000
     28       0.4337      0.00000
     29       0.6583      0.00000
     30       0.8826      0.00000
     31       1.3623      0.00000
     32       1.4112      0.00000
     33       1.4423      0.00000
     34       1.5813      0.00000
     35       1.6857      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2844      2.00000
      2     -23.7487      2.00000
      3     -23.6823      2.00000
      4     -23.1155      2.00000
      5     -14.2994      2.00000
      6     -13.0870      2.00000
      7     -12.9684      2.00000
      8     -11.2704      2.00000
      9     -10.7198      2.00000
     10      -9.8521      2.00000
     11      -9.5901      2.00000
     12      -9.2344      2.00000
     13      -9.1855      2.00000
     14      -8.7530      2.00000
     15      -8.5815      2.00000
     16      -8.3792      2.00000
     17      -8.1476      2.00000
     18      -7.5045      2.00000
     19      -7.4247      2.00000
     20      -7.0522      2.00000
     21      -6.9912      2.00000
     22      -6.3354      2.00017
     23      -6.2119      2.00354
     24      -6.0294      2.05615
     25      -5.8838      1.95955
     26       0.2286      0.00000
     27       0.2428      0.00000
     28       0.4396      0.00000
     29       0.6830      0.00000
     30       0.8398      0.00000
     31       1.0346      0.00000
     32       1.3748      0.00000
     33       1.4347      0.00000
     34       1.5749      0.00000
     35       1.7432      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2845      2.00000
      2     -23.7487      2.00000
      3     -23.6822      2.00000
      4     -23.1155      2.00000
      5     -14.2979      2.00000
      6     -13.0917      2.00000
      7     -12.9687      2.00000
      8     -11.2594      2.00000
      9     -10.7144      2.00000
     10      -9.8761      2.00000
     11      -9.5930      2.00000
     12      -9.2434      2.00000
     13      -9.1825      2.00000
     14      -8.7547      2.00000
     15      -8.5725      2.00000
     16      -8.3502      2.00000
     17      -8.1615      2.00000
     18      -7.4991      2.00000
     19      -7.4164      2.00000
     20      -7.0508      2.00000
     21      -6.9901      2.00000
     22      -6.3338      2.00017
     23      -6.2377      2.00201
     24      -6.0391      2.05177
     25      -5.8725      1.92384
     26       0.1463      0.00000
     27       0.3275      0.00000
     28       0.4762      0.00000
     29       0.6271      0.00000
     30       0.9499      0.00000
     31       1.2361      0.00000
     32       1.2683      0.00000
     33       1.4460      0.00000
     34       1.6872      0.00000
     35       1.7157      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2845      2.00000
      2     -23.7486      2.00000
      3     -23.6822      2.00000
      4     -23.1155      2.00000
      5     -14.2995      2.00000
      6     -13.0869      2.00000
      7     -12.9683      2.00000
      8     -11.2704      2.00000
      9     -10.7201      2.00000
     10      -9.8534      2.00000
     11      -9.5893      2.00000
     12      -9.2338      2.00000
     13      -9.1856      2.00000
     14      -8.7539      2.00000
     15      -8.5802      2.00000
     16      -8.3796      2.00000
     17      -8.1481      2.00000
     18      -7.5043      2.00000
     19      -7.4242      2.00000
     20      -7.0527      2.00000
     21      -6.9892      2.00000
     22      -6.3352      2.00017
     23      -6.2131      2.00345
     24      -6.0319      2.05506
     25      -5.8804      1.94940
     26       0.1688      0.00000
     27       0.2459      0.00000
     28       0.5251      0.00000
     29       0.6568      0.00000
     30       0.8192      0.00000
     31       0.8860      0.00000
     32       1.3535      0.00000
     33       1.4809      0.00000
     34       1.7149      0.00000
     35       1.8488      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2844      2.00000
      2     -23.7488      2.00000
      3     -23.6822      2.00000
      4     -23.1154      2.00000
      5     -14.2979      2.00000
      6     -13.0918      2.00000
      7     -12.9688      2.00000
      8     -11.2593      2.00000
      9     -10.7140      2.00000
     10      -9.8747      2.00000
     11      -9.5940      2.00000
     12      -9.2441      2.00000
     13      -9.1833      2.00000
     14      -8.7533      2.00000
     15      -8.5731      2.00000
     16      -8.3497      2.00000
     17      -8.1617      2.00000
     18      -7.4989      2.00000
     19      -7.4171      2.00000
     20      -7.0507      2.00000
     21      -6.9906      2.00000
     22      -6.3335      2.00018
     23      -6.2379      2.00200
     24      -6.0365      2.05300
     25      -5.8767      1.93786
     26       0.2841      0.00000
     27       0.3761      0.00000
     28       0.5637      0.00000
     29       0.6409      0.00000
     30       0.8827      0.00000
     31       0.9602      0.00000
     32       1.3192      0.00000
     33       1.4351      0.00000
     34       1.5172      0.00000
     35       1.6609      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2845      2.00000
      2     -23.7486      2.00000
      3     -23.6822      2.00000
      4     -23.1154      2.00000
      5     -14.2979      2.00000
      6     -13.0918      2.00000
      7     -12.9687      2.00000
      8     -11.2592      2.00000
      9     -10.7144      2.00000
     10      -9.8761      2.00000
     11      -9.5931      2.00000
     12      -9.2434      2.00000
     13      -9.1835      2.00000
     14      -8.7543      2.00000
     15      -8.5716      2.00000
     16      -8.3502      2.00000
     17      -8.1620      2.00000
     18      -7.4990      2.00000
     19      -7.4163      2.00000
     20      -7.0509      2.00000
     21      -6.9888      2.00000
     22      -6.3338      2.00017
     23      -6.2388      2.00196
     24      -6.0386      2.05201
     25      -5.8736      1.92733
     26       0.2126      0.00000
     27       0.4071      0.00000
     28       0.4479      0.00000
     29       0.6778      0.00000
     30       0.9492      0.00000
     31       1.0298      0.00000
     32       1.2675      0.00000
     33       1.4193      0.00000
     34       1.5547      0.00000
     35       1.6444      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2844      2.00000
      2     -23.7486      2.00000
      3     -23.6822      2.00000
      4     -23.1155      2.00000
      5     -14.2995      2.00000
      6     -13.0870      2.00000
      7     -12.9684      2.00000
      8     -11.2704      2.00000
      9     -10.7197      2.00000
     10      -9.8521      2.00000
     11      -9.5901      2.00000
     12      -9.2344      2.00000
     13      -9.1864      2.00000
     14      -8.7527      2.00000
     15      -8.5805      2.00000
     16      -8.3790      2.00000
     17      -8.1482      2.00000
     18      -7.5045      2.00000
     19      -7.4248      2.00000
     20      -7.0524      2.00000
     21      -6.9899      2.00000
     22      -6.3351      2.00017
     23      -6.2134      2.00342
     24      -6.0288      2.05642
     25      -5.8847      1.96213
     26       0.2076      0.00000
     27       0.2826      0.00000
     28       0.5809      0.00000
     29       0.7526      0.00000
     30       0.8524      0.00000
     31       0.9666      0.00000
     32       1.2124      0.00000
     33       1.3760      0.00000
     34       1.5161      0.00000
     35       1.6575      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2840      2.00000
      2     -23.7483      2.00000
      3     -23.6818      2.00000
      4     -23.1151      2.00000
      5     -14.2977      2.00000
      6     -13.0915      2.00000
      7     -12.9686      2.00000
      8     -11.2588      2.00000
      9     -10.7136      2.00000
     10      -9.8744      2.00000
     11      -9.5938      2.00000
     12      -9.2437      2.00000
     13      -9.1839      2.00000
     14      -8.7526      2.00000
     15      -8.5717      2.00000
     16      -8.3492      2.00000
     17      -8.1618      2.00000
     18      -7.4985      2.00000
     19      -7.4163      2.00000
     20      -7.0503      2.00000
     21      -6.9890      2.00000
     22      -6.3330      2.00018
     23      -6.2387      2.00196
     24      -6.0354      2.05347
     25      -5.8771      1.93889
     26       0.2745      0.00000
     27       0.4220      0.00000
     28       0.5659      0.00000
     29       0.6940      0.00000
     30       0.9726      0.00000
     31       1.0790      0.00000
     32       1.2362      0.00000
     33       1.3093      0.00000
     34       1.5197      0.00000
     35       1.6488      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
 13.675 -16.755  -0.041  -0.021   0.005   0.052   0.027  -0.007
-16.755  20.559   0.053   0.027  -0.007  -0.066  -0.034   0.009
 -0.041   0.053 -10.244   0.013  -0.042  12.653  -0.018   0.056
 -0.021   0.027   0.013 -10.242   0.058  -0.018  12.651  -0.077
  0.005  -0.007  -0.042   0.058 -10.340   0.056  -0.077  12.781
  0.052  -0.066  12.653  -0.018   0.056 -15.548   0.024  -0.076
  0.027  -0.034  -0.018  12.651  -0.077   0.024 -15.545   0.104
 -0.007   0.009   0.056  -0.077  12.781  -0.076   0.104 -15.720
 total augmentation occupancy for first ion, spin component:           1
  3.015   0.575   0.147   0.073  -0.018   0.059   0.030  -0.007
  0.575   0.141   0.135   0.069  -0.017   0.027   0.014  -0.003
  0.147   0.135   2.276  -0.029   0.083   0.284  -0.018   0.058
  0.073   0.069  -0.029   2.283  -0.121  -0.018   0.283  -0.081
 -0.018  -0.017   0.083  -0.121   2.464   0.058  -0.081   0.414
  0.059   0.027   0.284  -0.018   0.058   0.040  -0.005   0.016
  0.030   0.014  -0.018   0.283  -0.081  -0.005   0.041  -0.023
 -0.007  -0.003   0.058  -0.081   0.414   0.016  -0.023   0.078


------------------------ 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     152.59405  1297.24211  -292.89976   -70.54160  -106.03424  -715.68779
  Hartree   859.55343  1719.23082   547.24381   -58.35455   -70.73144  -473.23840
  E(xc)    -204.63450  -203.93253  -205.05777    -0.07940    -0.13858    -0.63579
  Local   -1589.99333 -3573.76346  -844.97124   129.77701   172.66588  1167.29521
  n-local    13.63896    14.63567    15.37815     1.10199     0.18894     0.51024
  augment     7.73809     6.93217     7.92869    -0.20894     0.10677     0.64121
  Kinetic   749.60896   733.63263   760.68804    -4.53657     4.18631    21.72942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.9612807      1.5104711     -4.1570234     -2.8420559      0.2436501      0.6140901
  in kB       -6.3466741      2.4200425     -6.6602887     -4.5534775      0.3903706      0.9838813
  external PRESSURE =      -3.5289734 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
 -----------------------------------------------------------------------------------------------
   -.420E+02 0.196E+03 0.679E+02   0.442E+02 -.213E+03 -.766E+02   -.216E+01 0.168E+02 0.867E+01   -.385E-03 0.113E-03 0.452E-03
   -.143E+03 -.465E+02 0.139E+03   0.147E+03 0.485E+02 -.152E+03   -.328E+01 -.188E+01 0.123E+02   -.305E-03 0.599E-03 0.183E-03
   0.734E+02 0.682E+02 -.204E+03   -.689E+02 -.744E+02 0.225E+03   -.460E+01 0.604E+01 -.208E+02   -.506E-03 0.840E-03 0.412E-03
   0.123E+03 -.121E+03 0.406E+02   -.136E+03 0.123E+03 -.534E+02   0.134E+02 -.265E+01 0.127E+02   -.474E-03 0.416E-03 0.937E-03
   0.118E+03 0.148E+03 -.897E+01   -.120E+03 -.150E+03 0.898E+01   0.223E+01 0.195E+01 0.576E-01   -.604E-03 0.467E-03 0.749E-03
   -.174E+03 0.811E+02 0.388E+02   0.177E+03 -.811E+02 -.394E+02   -.293E+01 -.234E+00 0.625E+00   0.208E-03 0.271E-03 -.215E-04
   0.105E+03 -.916E+02 -.139E+03   -.106E+03 0.928E+02 0.142E+03   0.144E+01 -.122E+01 -.269E+01   -.218E-03 0.357E-04 0.236E-03
   -.648E+02 -.167E+03 0.634E+02   0.701E+02 0.167E+03 -.650E+02   -.550E+01 -.541E+00 0.197E+01   -.512E-03 0.254E-03 0.337E-03
   0.103E+02 0.426E+02 -.275E+02   -.103E+02 -.453E+02 0.293E+02   0.151E-01 0.265E+01 -.178E+01   -.725E-04 -.207E-04 0.704E-04
   0.453E+02 0.165E+02 0.277E+02   -.476E+02 -.164E+02 -.296E+02   0.243E+01 -.262E-01 0.197E+01   -.458E-04 0.546E-04 0.803E-04
   -.305E+02 0.231E+02 0.420E+02   0.319E+02 -.244E+02 -.448E+02   -.117E+01 0.119E+01 0.279E+01   0.511E-04 -.898E-05 -.772E-04
   -.461E+02 0.824E+01 -.290E+02   0.482E+02 -.830E+01 0.314E+02   -.209E+01 -.939E-01 -.237E+01   0.593E-04 0.518E-04 0.851E-04
   0.509E+02 -.143E+02 -.148E+02   -.540E+02 0.149E+02 0.149E+02   0.314E+01 -.434E+00 -.169E+00   0.116E-03 0.410E-05 0.655E-04
   -.916E+01 -.254E+02 -.484E+02   0.106E+02 0.267E+02 0.508E+02   -.144E+01 -.130E+01 -.249E+01   -.110E-03 -.660E-05 -.650E-04
   -.287E+01 -.414E+02 0.160E+02   0.500E+01 0.448E+02 -.179E+02   -.276E+01 -.301E+01 0.213E+01   -.522E-04 -.679E-04 0.820E-04
   -.404E+01 -.284E+02 0.466E+02   0.361E+01 0.295E+02 -.490E+02   0.245E-01 -.119E+01 0.286E+01   -.443E-04 0.367E-04 0.168E-04
   -.371E+02 -.344E+02 -.188E+02   0.387E+02 0.358E+02 0.204E+02   -.200E+01 -.158E+01 -.169E+01   -.102E-03 0.203E-05 0.395E-04
   0.312E+02 -.315E+02 -.385E+01   -.339E+02 0.298E+02 0.560E+01   0.322E+01 0.277E+01 -.225E+01   -.224E-05 -.666E-04 0.829E-04
 -----------------------------------------------------------------------------------------------
   0.203E+01 -.173E+02 -.117E+02   -.142E-13 0.284E-13 -.764E-13   -.202E+01 0.173E+02 0.117E+02   -.300E-02 0.298E-02 0.366E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70154      2.27720      4.89859         0.024142     -0.100167     -0.026362
      5.58030      4.72168      4.17407         0.385530      0.189027     -0.275185
      3.22437      3.53964      6.75624        -0.031930     -0.138213      0.070357
      3.51728      5.76626      5.26715         0.379337     -0.217188     -0.083127
      3.29826      2.24288      5.74763        -0.058616     -0.054814      0.070410
      6.00072      3.19310      4.48877         0.013120     -0.227194     -0.038823
      2.92995      5.15501      6.68306         0.073109     -0.031526      0.006135
      4.94662      6.20097      4.45396        -0.235841     -0.577618      0.378929
      3.28935      1.00877      6.57570         0.002421      0.016191      0.013777
      2.14033      2.26123      4.80272         0.092989      0.015951     -0.001534
      6.54398      2.63718      3.23355         0.149764     -0.173484     -0.067362
      6.98280      3.22117      5.60428         0.072808     -0.145934      0.069936
      1.45741      5.37178      6.74671         0.068353      0.079416     -0.133537
      3.61426      5.77966      7.85205         0.004873      0.010453     -0.087643
      3.79229      8.01518      4.63869        -0.618404      0.479201      0.242386
      4.87995      6.80322      3.07371        -0.411405     -0.078523      0.450475
      5.91274      6.98902      5.30783        -0.416836     -0.146964     -0.080666
      3.28872      7.54122      5.00586         0.506586      1.101387     -0.508166
 -----------------------------------------------------------------------------------
    total drift:                                0.008528     -0.016722      0.010703


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.5358536884 eV

  energy  without entropy=      -90.5605439441  energy(sigma->0) =      -90.54408377
 


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




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



volume of typ            1:     0.7 %

volume of typ            2:     2.3 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.236   2.975   0.005   4.217
    2        1.233   2.999   0.005   4.236
    3        1.238   2.971   0.005   4.215
    4        1.237   2.961   0.005   4.204
    5        0.672   0.958   0.306   1.937
    6        0.673   0.971   0.322   1.966
    7        0.672   0.955   0.304   1.931
    8        0.668   0.919   0.288   1.874
    9        0.152   0.001   0.000   0.153
   10        0.151   0.001   0.000   0.152
   11        0.154   0.001   0.000   0.154
   12        0.152   0.001   0.000   0.153
   13        0.152   0.001   0.000   0.153
   14        0.152   0.001   0.000   0.153
   15        0.158   0.001   0.000   0.160
   16        0.149   0.001   0.000   0.149
   17        0.149   0.001   0.000   0.149
   18        0.147   0.002   0.000   0.149
--------------------------------------------------
tot           9.15   15.72    1.24   26.11
 

 total amount of memory used by VASP MPI-rank0   218270. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1520. 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):      160.433
                            User time (sec):      159.593
                          System time (sec):        0.840
                         Elapsed time (sec):      160.586
  
                   Maximum memory used (kb):      888196.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       134660
                          Major page faults:            0
                 Voluntary context switches:         3167