./iterations/neb0_image06_iter257_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.30  08:30:00
 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  0.473  0.241  0.493-   6 1.64   5 1.64
   2  0.578  0.485  0.503-   6 1.63   8 1.64
   3  0.278  0.354  0.641-   7 1.63   5 1.64
   4  0.329  0.579  0.506-   7 1.67   8 1.74
   5  0.327  0.218  0.563-   9 1.49  10 1.49   1 1.64   3 1.64
   6  0.608  0.329  0.466-  12 1.47  11 1.49   2 1.63   1 1.64
   7  0.281  0.516  0.653-  13 1.48  14 1.49   3 1.63   4 1.67
   8  0.491  0.615  0.452-  16 1.48  17 1.52   2 1.64   4 1.74
   9  0.338  0.111  0.666-   5 1.49
  10  0.230  0.183  0.455-   5 1.49
  11  0.646  0.323  0.323-   6 1.49
  12  0.715  0.282  0.556-   6 1.47
  13  0.147  0.552  0.706-   7 1.48
  14  0.383  0.571  0.746-   7 1.49
  15  0.391  0.803  0.517-
  16  0.475  0.628  0.306-   8 1.48
  17  0.595  0.721  0.487-   8 1.52
  18  0.327  0.762  0.494-
 
  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)
     0.473247090  0.240503330  0.492527730
     0.577887390  0.485416940  0.502735940
     0.277553470  0.353926490  0.640521560
     0.328945310  0.579072240  0.506120470
     0.326902120  0.217794560  0.563062260
     0.608010940  0.329469080  0.466223060
     0.280858790  0.516365620  0.652999440
     0.490872260  0.615003680  0.452321840
     0.338159560  0.111239350  0.666355730
     0.229864550  0.182869400  0.454987260
     0.645603890  0.322534930  0.322531260
     0.715035960  0.281648560  0.555712450
     0.146744810  0.551970560  0.705865540
     0.383096380  0.570856540  0.746008010
     0.390556450  0.802546770  0.517236290
     0.474989400  0.628349840  0.305774080
     0.594749680  0.720840500  0.486510380
     0.327007930  0.762109620  0.493564940

  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) 
   0.47324709  0.24050333  0.49252773
   0.57788739  0.48541694  0.50273594
   0.27755347  0.35392649  0.64052156
   0.32894531  0.57907224  0.50612047
   0.32690212  0.21779456  0.56306226
   0.60801094  0.32946908  0.46622306
   0.28085879  0.51636562  0.65299944
   0.49087226  0.61500368  0.45232184
   0.33815956  0.11123935  0.66635573
   0.22986455  0.18286940  0.45498726
   0.64560389  0.32253493  0.32253126
   0.71503596  0.28164856  0.55571245
   0.14674481  0.55197056  0.70586554
   0.38309638  0.57085654  0.74600801
   0.39055645  0.80254677  0.51723629
   0.47498940  0.62834984  0.30577408
   0.59474968  0.72084050  0.48651038
   0.32700793  0.76210962  0.49356494
 
 position of ions in cartesian coordinates  (Angst):
   4.73247090  2.40503330  4.92527730
   5.77887390  4.85416940  5.02735940
   2.77553470  3.53926490  6.40521560
   3.28945310  5.79072240  5.06120470
   3.26902120  2.17794560  5.63062260
   6.08010940  3.29469080  4.66223060
   2.80858790  5.16365620  6.52999440
   4.90872260  6.15003680  4.52321840
   3.38159560  1.11239350  6.66355730
   2.29864550  1.82869400  4.54987260
   6.45603890  3.22534930  3.22531260
   7.15035960  2.81648560  5.55712450
   1.46744810  5.51970560  7.05865540
   3.83096380  5.70856540  7.46008010
   3.90556450  8.02546770  5.17236290
   4.74989400  6.28349840  3.05774080
   5.94749680  7.20840500  4.86510380
   3.27007930  7.62109620  4.93564940
 


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


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

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

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

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

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


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

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

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


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


 Maximum index for non-local projection operator         1336
 Maximum index for augmentation-charges         4060 (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) : 0.3741203E+03  (-0.1431982E+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  =      1170.68132520
  -Hartree energ DENC   =     -2962.44739229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.54029902
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.00320630
  eigenvalues    EBANDS =      -267.37557941
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       374.12026422 eV

  energy without entropy =      374.12347052  energy(sigma->0) =      374.12133298


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




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



 eigenvalue-minimisations  :   858
 total energy-change (2. order) :-0.3689474E+03  (-0.3564333E+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  =      1170.68132520
  -Hartree energ DENC   =     -2962.44739229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.54029902
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00286634
  eigenvalues    EBANDS =      -636.32901344
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         5.17290283 eV

  energy without entropy =        5.17003649  energy(sigma->0) =        5.17194738


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




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



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.1002107E+03  (-0.9982628E+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  =      1170.68132520
  -Hartree energ DENC   =     -2962.44739229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.54029902
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02060734
  eigenvalues    EBANDS =      -736.55745746
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.03780020 eV

  energy without entropy =      -95.05840754  energy(sigma->0) =      -95.04466931


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.4819565E+01  (-0.4804802E+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  =      1170.68132520
  -Hartree energ DENC   =     -2962.44739229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.54029902
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02979436
  eigenvalues    EBANDS =      -741.38620960
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -99.85736532 eV

  energy without entropy =      -99.88715967  energy(sigma->0) =      -99.86729677


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.1009174E+00  (-0.1008709E+00)
 number of electron      49.9999979 magnetization 
 augmentation part        2.6868662 magnetization 

 Broyden mixing:
  rms(total) = 0.22494E+01    rms(broyden)= 0.22484E+01
  rms(prec ) = 0.27518E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -2962.44739229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.54029902
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02948649
  eigenvalues    EBANDS =      -741.48681914
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -99.95828272 eV

  energy without entropy =      -99.98776922  energy(sigma->0) =      -99.96811156


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.8560079E+01  (-0.3008663E+01)
 number of electron      49.9999979 magnetization 
 augmentation part        2.1210563 magnetization 

 Broyden mixing:
  rms(total) = 0.11768E+01    rms(broyden)= 0.11764E+01
  rms(prec ) = 0.13078E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1883
  1.1883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3063.97780370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.21963749
  PAW double counting   =      3129.26229881    -3067.61587766
  entropy T*S    EENTRO =         0.01710641
  eigenvalues    EBANDS =      -636.62004115
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.39820341 eV

  energy without entropy =      -91.41530982  energy(sigma->0) =      -91.40390555


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8207981E+00  (-0.1759234E+00)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0294227 magnetization 

 Broyden mixing:
  rms(total) = 0.48046E+00    rms(broyden)= 0.48039E+00
  rms(prec ) = 0.58571E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2635
  1.1227  1.4042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3090.74054046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.31716355
  PAW double counting   =      4810.53728799    -4749.01012562
  entropy T*S    EENTRO =         0.01492655
  eigenvalues    EBANDS =      -611.01259369
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.57740529 eV

  energy without entropy =      -90.59233183  energy(sigma->0) =      -90.58238080


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.3741129E+00  (-0.5461296E-01)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0522613 magnetization 

 Broyden mixing:
  rms(total) = 0.16995E+00    rms(broyden)= 0.16994E+00
  rms(prec ) = 0.23165E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4657
  2.1829  1.1071  1.1071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3106.10167841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.52535924
  PAW double counting   =      5525.88094871    -5464.34618979
  entropy T*S    EENTRO =         0.01357090
  eigenvalues    EBANDS =      -596.49177940
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.20329236 eV

  energy without entropy =      -90.21686326  energy(sigma->0) =      -90.20781599


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.9214059E-01  (-0.1319946E-01)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0530317 magnetization 

 Broyden mixing:
  rms(total) = 0.43334E-01    rms(broyden)= 0.43314E-01
  rms(prec ) = 0.87742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5057
  2.3673  1.0857  1.0857  1.4838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3122.74909975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.54054337
  PAW double counting   =      5826.60297594    -5765.12322713
  entropy T*S    EENTRO =         0.01359712
  eigenvalues    EBANDS =      -580.71241772
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.11115177 eV

  energy without entropy =      -90.12474889  energy(sigma->0) =      -90.11568415


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




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



 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.9794506E-02  (-0.3336538E-02)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0449361 magnetization 

 Broyden mixing:
  rms(total) = 0.28519E-01    rms(broyden)= 0.28510E-01
  rms(prec ) = 0.55699E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6610
  2.5070  2.5070  0.9699  1.1606  1.1606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3131.15523444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.86904991
  PAW double counting   =      5843.36226099    -5781.89291473
  entropy T*S    EENTRO =         0.01376290
  eigenvalues    EBANDS =      -572.61475829
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.10135727 eV

  energy without entropy =      -90.11512016  energy(sigma->0) =      -90.10594490


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




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



 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.4040303E-02  (-0.1172754E-02)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0515811 magnetization 

 Broyden mixing:
  rms(total) = 0.17790E-01    rms(broyden)= 0.17781E-01
  rms(prec ) = 0.33410E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5436
  2.6374  2.0910  1.0490  1.1862  1.1491  1.1491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3134.38560915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.85590668
  PAW double counting   =      5763.79373277    -5702.28127484
  entropy T*S    EENTRO =         0.01376181
  eigenvalues    EBANDS =      -569.41839123
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.10539757 eV

  energy without entropy =      -90.11915938  energy(sigma->0) =      -90.10998484


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




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



 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.1395862E-02  (-0.3956759E-03)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0472865 magnetization 

 Broyden mixing:
  rms(total) = 0.92897E-02    rms(broyden)= 0.92844E-02
  rms(prec ) = 0.22409E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6362
  3.0730  2.4895  1.5752  0.9418  1.1748  1.0995  1.0995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3136.75528658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.95706221
  PAW double counting   =      5791.54281012    -5730.03958344
  entropy T*S    EENTRO =         0.01385600
  eigenvalues    EBANDS =      -567.14212813
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.10679343 eV

  energy without entropy =      -90.12064943  energy(sigma->0) =      -90.11141210


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




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



 eigenvalue-minimisations  :   614
 total energy-change (2. order) :-0.4472263E-02  (-0.3122358E-03)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0491729 magnetization 

 Broyden mixing:
  rms(total) = 0.90056E-02    rms(broyden)= 0.90013E-02
  rms(prec ) = 0.14509E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6369
  3.3686  2.3099  2.3099  1.1291  1.1291  0.9368  0.9559  0.9559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3138.51526265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.94810263
  PAW double counting   =      5771.50317817    -5709.98241998
  entropy T*S    EENTRO =         0.01389352
  eigenvalues    EBANDS =      -565.39523378
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.11126569 eV

  energy without entropy =      -90.12515922  energy(sigma->0) =      -90.11589687


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




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



 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1926199E-02  (-0.5337899E-04)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0485038 magnetization 

 Broyden mixing:
  rms(total) = 0.39367E-02    rms(broyden)= 0.39355E-02
  rms(prec ) = 0.81452E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7802
  4.7405  2.6424  2.1667  0.9374  1.0594  1.1133  1.1133  1.1244  1.1244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3139.27543306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.96713900
  PAW double counting   =      5778.17164306    -5716.65358679
  entropy T*S    EENTRO =         0.01385880
  eigenvalues    EBANDS =      -564.65328930
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.11319189 eV

  energy without entropy =      -90.12705069  energy(sigma->0) =      -90.11781149


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




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



 eigenvalue-minimisations  :   619
 total energy-change (2. order) :-0.3171775E-02  (-0.7631922E-04)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0478034 magnetization 

 Broyden mixing:
  rms(total) = 0.38522E-02    rms(broyden)= 0.38488E-02
  rms(prec ) = 0.59093E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8730
  5.8265  2.7465  2.3493  1.6738  1.0400  1.0400  0.9325  0.9325  1.0947  1.0947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3139.83767018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.97049748
  PAW double counting   =      5781.45522543    -5719.93916690
  entropy T*S    EENTRO =         0.01385236
  eigenvalues    EBANDS =      -564.09557825
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.11636367 eV

  energy without entropy =      -90.13021603  energy(sigma->0) =      -90.12098112


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




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



 eigenvalue-minimisations  :   874
 total energy-change (2. order) :-0.1766637E-02  (-0.2298148E-04)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0476213 magnetization 

 Broyden mixing:
  rms(total) = 0.20297E-02    rms(broyden)= 0.20290E-02
  rms(prec ) = 0.30716E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9745
  6.6249  3.0375  2.5946  1.9594  1.0937  1.0937  1.1209  1.1209  1.2013  0.9040
  0.9687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3139.98518107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.97029640
  PAW double counting   =      5784.29174634    -5722.77673510
  entropy T*S    EENTRO =         0.01387577
  eigenvalues    EBANDS =      -563.94860904
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.11813031 eV

  energy without entropy =      -90.13200607  energy(sigma->0) =      -90.12275556


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




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



 eigenvalue-minimisations  :   677
 total energy-change (2. order) :-0.9693475E-03  (-0.2018787E-04)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0481821 magnetization 

 Broyden mixing:
  rms(total) = 0.16632E-02    rms(broyden)= 0.16617E-02
  rms(prec ) = 0.21920E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0093
  7.1744  3.5542  2.5599  2.1406  1.5233  1.0535  1.0535  1.1109  1.1109  0.9122
  0.9593  0.9593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3139.89436665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.96239260
  PAW double counting   =      5781.83276511    -5720.31687978
  entropy T*S    EENTRO =         0.01387684
  eigenvalues    EBANDS =      -564.03336418
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.11909965 eV

  energy without entropy =      -90.13297650  energy(sigma->0) =      -90.12372527


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




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



 eigenvalue-minimisations  :   549
 total energy-change (2. order) :-0.2777530E-03  (-0.2335290E-05)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0481984 magnetization 

 Broyden mixing:
  rms(total) = 0.10512E-02    rms(broyden)= 0.10511E-02
  rms(prec ) = 0.13629E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0530
  7.5424  3.9956  2.6479  2.3571  1.7058  1.1050  1.1050  1.1212  1.1212  1.0807
  1.0807  0.9270  0.8989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3139.85546774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.96043681
  PAW double counting   =      5780.99630435    -5719.48028957
  entropy T*S    EENTRO =         0.01387218
  eigenvalues    EBANDS =      -564.07070982
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.11937741 eV

  energy without entropy =      -90.13324959  energy(sigma->0) =      -90.12400147


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




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



 eigenvalue-minimisations  :   634
 total energy-change (2. order) :-0.1233631E-03  (-0.4230762E-05)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0480609 magnetization 

 Broyden mixing:
  rms(total) = 0.56754E-03    rms(broyden)= 0.56633E-03
  rms(prec ) = 0.74850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0423
  7.5982  4.2111  2.5497  2.5497  1.7070  1.7070  1.1134  1.1134  1.1208  1.1208
  1.0055  1.0055  0.9422  0.8485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3139.85539287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.96097225
  PAW double counting   =      5781.39202789    -5719.87604450
  entropy T*S    EENTRO =         0.01386560
  eigenvalues    EBANDS =      -564.07140553
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.11950077 eV

  energy without entropy =      -90.13336637  energy(sigma->0) =      -90.12412264


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




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



 eigenvalue-minimisations  :   463
 total energy-change (2. order) :-0.4323072E-04  (-0.6681899E-06)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0480779 magnetization 

 Broyden mixing:
  rms(total) = 0.19177E-03    rms(broyden)= 0.19163E-03
  rms(prec ) = 0.25546E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0466
  7.8862  4.6365  2.8644  2.5689  1.9138  1.1126  1.1126  1.4168  1.1391  1.1391
  1.0789  1.0789  0.9250  0.9250  0.9012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3139.84627681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.96053956
  PAW double counting   =      5781.39523719    -5719.87908934
  entropy T*S    EENTRO =         0.01386945
  eigenvalues    EBANDS =      -564.08030045
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.11954400 eV

  energy without entropy =      -90.13341345  energy(sigma->0) =      -90.12416715


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




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



 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1051535E-04  (-0.2809110E-06)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0480543 magnetization 

 Broyden mixing:
  rms(total) = 0.13445E-03    rms(broyden)= 0.13433E-03
  rms(prec ) = 0.17538E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0104
  7.9249  4.6947  2.8445  2.5593  1.9440  1.5703  1.2195  1.2195  1.1539  1.1539
  1.1159  1.1159  0.9481  0.9481  0.9109  0.8439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3139.85411731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.96107695
  PAW double counting   =      5781.52147118    -5720.00541195
  entropy T*S    EENTRO =         0.01386879
  eigenvalues    EBANDS =      -564.07291855
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.11955451 eV

  energy without entropy =      -90.13342330  energy(sigma->0) =      -90.12417744


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




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



 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.5793760E-05  (-0.9601212E-07)
 number of electron      49.9999980 magnetization 
 augmentation part        2.0480543 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1170.68132520
  -Hartree energ DENC   =     -3139.85703050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.96122454
  PAW double counting   =      5781.53560037    -5720.01958684
  entropy T*S    EENTRO =         0.01386775
  eigenvalues    EBANDS =      -564.07011203
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.11956031 eV

  energy without entropy =      -90.13342805  energy(sigma->0) =      -90.12418289


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




 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 -79.6525       2 -79.6623       3 -79.6927       4 -79.4555       5 -93.1318
       6 -93.0424       7 -93.0987       8 -93.4102       9 -39.6395      10 -39.6285
      11 -39.6556      12 -39.7013      13 -39.8090      14 -39.5650      15 -40.5602
      16 -39.7486      17 -39.6598      18 -40.9061
 
 
 
 E-fermi :  -5.6613     XC(G=0):  -2.5598     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2952      2.00000
      2     -23.8077      2.00000
      3     -23.6131      2.00000
      4     -23.0824      2.00000
      5     -14.2094      2.00000
      6     -13.1189      2.00000
      7     -12.8932      2.00000
      8     -11.1598      2.00000
      9     -10.6281      2.00000
     10      -9.9504      2.00000
     11      -9.6277      2.00000
     12      -9.2990      2.00000
     13      -9.1922      2.00000
     14      -8.8133      2.00000
     15      -8.6333      2.00000
     16      -8.3808      2.00000
     17      -8.0713      2.00000
     18      -7.5280      2.00000
     19      -7.3387      2.00000
     20      -7.0689      2.00000
     21      -6.8855      2.00000
     22      -6.2897      2.00008
     23      -6.1843      2.00137
     24      -6.1295      2.00458
     25      -5.8183      1.97212
     26      -0.0497      0.00000
     27       0.2379      0.00000
     28       0.4285      0.00000
     29       0.5315      0.00000
     30       0.7045      0.00000
     31       1.1027      0.00000
     32       1.3903      0.00000
     33       1.4914      0.00000
     34       1.6112      0.00000
     35       1.6514      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2957      2.00000
      2     -23.8081      2.00000
      3     -23.6136      2.00000
      4     -23.0829      2.00000
      5     -14.2096      2.00000
      6     -13.1192      2.00000
      7     -12.8936      2.00000
      8     -11.1601      2.00000
      9     -10.6281      2.00000
     10      -9.9497      2.00000
     11      -9.6282      2.00000
     12      -9.2989      2.00000
     13      -9.1966      2.00000
     14      -8.8137      2.00000
     15      -8.6338      2.00000
     16      -8.3798      2.00000
     17      -8.0715      2.00000
     18      -7.5287      2.00000
     19      -7.3394      2.00000
     20      -7.0705      2.00000
     21      -6.8854      2.00000
     22      -6.2896      2.00008
     23      -6.1856      2.00132
     24      -6.1303      2.00450
     25      -5.8220      1.98178
     26      -0.0192      0.00000
     27       0.2737      0.00000
     28       0.4511      0.00000
     29       0.6534      0.00000
     30       0.7110      0.00000
     31       1.0405      0.00000
     32       1.2504      0.00000
     33       1.4221      0.00000
     34       1.5814      0.00000
     35       1.7187      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2957      2.00000
      2     -23.8081      2.00000
      3     -23.6136      2.00000
      4     -23.0828      2.00000
      5     -14.2077      2.00000
      6     -13.1203      2.00000
      7     -12.8985      2.00000
      8     -11.1488      2.00000
      9     -10.6145      2.00000
     10      -9.9824      2.00000
     11      -9.6326      2.00000
     12      -9.3123      2.00000
     13      -9.1887      2.00000
     14      -8.8076      2.00000
     15      -8.6371      2.00000
     16      -8.3384      2.00000
     17      -8.0828      2.00000
     18      -7.5296      2.00000
     19      -7.3405      2.00000
     20      -7.0717      2.00000
     21      -6.8747      2.00000
     22      -6.3087      2.00005
     23      -6.1881      2.00125
     24      -6.1221      2.00532
     25      -5.8319      2.00461
     26       0.0679      0.00000
     27       0.2639      0.00000
     28       0.4224      0.00000
     29       0.5056      0.00000
     30       0.9389      0.00000
     31       1.0321      0.00000
     32       1.1654      0.00000
     33       1.3435      0.00000
     34       1.6514      0.00000
     35       1.7747      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2957      2.00000
      2     -23.8081      2.00000
      3     -23.6135      2.00000
      4     -23.0828      2.00000
      5     -14.2096      2.00000
      6     -13.1191      2.00000
      7     -12.8936      2.00000
      8     -11.1602      2.00000
      9     -10.6285      2.00000
     10      -9.9507      2.00000
     11      -9.6283      2.00000
     12      -9.2993      2.00000
     13      -9.1926      2.00000
     14      -8.8136      2.00000
     15      -8.6339      2.00000
     16      -8.3814      2.00000
     17      -8.0718      2.00000
     18      -7.5291      2.00000
     19      -7.3389      2.00000
     20      -7.0698      2.00000
     21      -6.8858      2.00000
     22      -6.2911      2.00008
     23      -6.1839      2.00138
     24      -6.1311      2.00443
     25      -5.8205      1.97789
     26       0.0177      0.00000
     27       0.2273      0.00000
     28       0.5022      0.00000
     29       0.6117      0.00000
     30       0.6811      0.00000
     31       0.8115      0.00000
     32       1.3247      0.00000
     33       1.4510      0.00000
     34       1.6117      0.00000
     35       1.7512      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2956      2.00000
      2     -23.8081      2.00000
      3     -23.6135      2.00000
      4     -23.0829      2.00000
      5     -14.2077      2.00000
      6     -13.1204      2.00000
      7     -12.8986      2.00000
      8     -11.1485      2.00000
      9     -10.6140      2.00000
     10      -9.9812      2.00000
     11      -9.6327      2.00000
     12      -9.3119      2.00000
     13      -9.1927      2.00000
     14      -8.8073      2.00000
     15      -8.6371      2.00000
     16      -8.3369      2.00000
     17      -8.0821      2.00000
     18      -7.5296      2.00000
     19      -7.3404      2.00000
     20      -7.0722      2.00000
     21      -6.8743      2.00000
     22      -6.3081      2.00005
     23      -6.1885      2.00124
     24      -6.1221      2.00532
     25      -5.8347      2.01049
     26       0.0838      0.00000
     27       0.3081      0.00000
     28       0.4601      0.00000
     29       0.6354      0.00000
     30       0.8988      0.00000
     31       1.1144      0.00000
     32       1.1387      0.00000
     33       1.3810      0.00000
     34       1.4971      0.00000
     35       1.5939      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2957      2.00000
      2     -23.8081      2.00000
      3     -23.6136      2.00000
      4     -23.0828      2.00000
      5     -14.2076      2.00000
      6     -13.1204      2.00000
      7     -12.8985      2.00000
      8     -11.1486      2.00000
      9     -10.6146      2.00000
     10      -9.9823      2.00000
     11      -9.6328      2.00000
     12      -9.3123      2.00000
     13      -9.1886      2.00000
     14      -8.8074      2.00000
     15      -8.6372      2.00000
     16      -8.3385      2.00000
     17      -8.0827      2.00000
     18      -7.5297      2.00000
     19      -7.3402      2.00000
     20      -7.0714      2.00000
     21      -6.8744      2.00000
     22      -6.3096      2.00005
     23      -6.1869      2.00128
     24      -6.1229      2.00523
     25      -5.8328      2.00660
     26       0.1079      0.00000
     27       0.2331      0.00000
     28       0.4918      0.00000
     29       0.6307      0.00000
     30       0.8606      0.00000
     31       0.9832      0.00000
     32       1.1717      0.00000
     33       1.3409      0.00000
     34       1.5906      0.00000
     35       1.6169      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2956      2.00000
      2     -23.8080      2.00000
      3     -23.6136      2.00000
      4     -23.0828      2.00000
      5     -14.2096      2.00000
      6     -13.1191      2.00000
      7     -12.8936      2.00000
      8     -11.1601      2.00000
      9     -10.6280      2.00000
     10      -9.9497      2.00000
     11      -9.6284      2.00000
     12      -9.2988      2.00000
     13      -9.1965      2.00000
     14      -8.8134      2.00000
     15      -8.6340      2.00000
     16      -8.3796      2.00000
     17      -8.0713      2.00000
     18      -7.5289      2.00000
     19      -7.3386      2.00000
     20      -7.0704      2.00000
     21      -6.8853      2.00000
     22      -6.2902      2.00008
     23      -6.1844      2.00136
     24      -6.1312      2.00442
     25      -5.8233      1.98496
     26       0.0006      0.00000
     27       0.2499      0.00000
     28       0.5341      0.00000
     29       0.6875      0.00000
     30       0.8517      0.00000
     31       0.9217      0.00000
     32       1.2357      0.00000
     33       1.3627      0.00000
     34       1.4536      0.00000
     35       1.7211      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2953      2.00000
      2     -23.8077      2.00000
      3     -23.6131      2.00000
      4     -23.0825      2.00000
      5     -14.2075      2.00000
      6     -13.1202      2.00000
      7     -12.8984      2.00000
      8     -11.1481      2.00000
      9     -10.6137      2.00000
     10      -9.9809      2.00000
     11      -9.6326      2.00000
     12      -9.3114      2.00000
     13      -9.1924      2.00000
     14      -8.8068      2.00000
     15      -8.6369      2.00000
     16      -8.3365      2.00000
     17      -8.0817      2.00000
     18      -7.5289      2.00000
     19      -7.3394      2.00000
     20      -7.0715      2.00000
     21      -6.8736      2.00000
     22      -6.3082      2.00005
     23      -6.1864      2.00130
     24      -6.1225      2.00527
     25      -5.8352      2.01146
     26       0.0800      0.00000
     27       0.2838      0.00000
     28       0.5587      0.00000
     29       0.6722      0.00000
     30       0.9970      0.00000
     31       1.1024      0.00000
     32       1.2649      0.00000
     33       1.3205      0.00000
     34       1.3948      0.00000
     35       1.5574      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 -16.757  -0.031  -0.021   0.005   0.039   0.026  -0.006
-16.757  20.561   0.039   0.026  -0.006  -0.050  -0.033   0.007
 -0.031   0.039 -10.242   0.012  -0.052  12.650  -0.016   0.069
 -0.021   0.026   0.012 -10.229   0.049  -0.016  12.632  -0.066
  0.005  -0.006  -0.052   0.049 -10.347   0.069  -0.066  12.790
  0.039  -0.050  12.650  -0.016   0.069 -15.543   0.022  -0.093
  0.026  -0.033  -0.016  12.632  -0.066   0.022 -15.519   0.088
 -0.006   0.007   0.069  -0.066  12.790  -0.093   0.088 -15.731
 total augmentation occupancy for first ion, spin component:           1
  3.026   0.582   0.113   0.073  -0.017   0.046   0.030  -0.007
  0.582   0.141   0.101   0.067  -0.016   0.021   0.014  -0.003
  0.113   0.101   2.283  -0.030   0.107   0.286  -0.018   0.071
  0.073   0.067  -0.030   2.269  -0.090  -0.018   0.270  -0.066
 -0.017  -0.016   0.107  -0.090   2.496   0.071  -0.066   0.430
  0.046   0.021   0.286  -0.018   0.071   0.041  -0.005   0.020
  0.030   0.014  -0.018   0.270  -0.066  -0.005   0.037  -0.018
 -0.007  -0.003   0.071  -0.066   0.430   0.020  -0.018   0.082


------------------------ 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     513.74827  1275.67115  -618.74028   -20.16696   -77.87949  -552.02911
  Hartree  1139.68290  1712.65501   287.51425   -23.83400   -57.38710  -364.52735
  E(xc)    -204.27335  -203.82099  -205.06854    -0.00223     0.03164    -0.43109
  Local   -2225.89958 -3547.20874  -263.50896    44.52268   136.27927   902.43373
  n-local    15.57086    14.09974    15.39725     1.53897    -1.19148     0.12404
  augment     7.14625     7.03404     7.98102    -0.22527     0.08276     0.45914
  Kinetic   740.16291   736.65295   765.76203    -4.49375     0.39429    15.30210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.3286838      2.6162227     -3.1301829     -2.6605785      0.3298825      1.3314613
  in kB      -10.1396738      4.1916527     -5.0151081     -4.2627185      0.5285303      2.1332371
  external PRESSURE =      -3.6543764 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
 -----------------------------------------------------------------------------------------------
   -.514E+02 0.186E+03 0.756E+02   0.533E+02 -.199E+03 -.841E+02   -.194E+01 0.125E+02 0.843E+01   0.241E-04 -.558E-03 -.231E-03
   -.193E+03 -.693E+02 -.302E+02   0.205E+03 0.758E+02 0.473E+02   -.116E+02 -.647E+01 -.171E+02   0.109E-03 0.312E-04 0.160E-03
   0.150E+03 0.748E+02 -.148E+03   -.161E+03 -.808E+02 0.160E+03   0.106E+02 0.569E+01 -.121E+02   -.190E-03 -.873E-04 0.406E-03
   0.146E+03 -.119E+03 0.959E+02   -.161E+03 0.123E+03 -.115E+03   0.163E+02 -.484E+01 0.190E+02   0.113E-04 0.184E-03 -.152E-04
   0.955E+02 0.163E+03 -.694E+01   -.969E+02 -.165E+03 0.697E+01   0.154E+01 0.268E+01 -.614E-01   0.491E-03 0.271E-03 -.175E-04
   -.172E+03 0.799E+02 0.643E+02   0.174E+03 -.800E+02 -.651E+02   -.262E+01 -.162E+00 0.695E+00   -.557E-03 -.402E-03 0.732E-04
   0.936E+02 -.925E+02 -.146E+03   -.927E+02 0.941E+02 0.150E+03   -.398E+00 -.145E+01 -.337E+01   -.135E-03 -.573E-03 0.554E-03
   -.533E+02 -.154E+03 0.889E+02   0.590E+02 0.154E+03 -.943E+02   -.629E+01 0.126E+00 0.542E+01   0.396E-03 0.206E-03 -.168E-03
   0.517E+01 0.402E+02 -.334E+02   -.494E+01 -.425E+02 0.355E+02   -.244E+00 0.226E+01 -.222E+01   0.204E-04 -.607E-04 0.334E-04
   0.375E+02 0.247E+02 0.321E+02   -.395E+02 -.254E+02 -.342E+02   0.203E+01 0.733E+00 0.229E+01   0.294E-04 -.276E-04 -.256E-04
   -.265E+02 0.110E+02 0.491E+02   0.273E+02 -.112E+02 -.522E+02   -.806E+00 0.124E+00 0.307E+01   0.193E-05 -.409E-04 -.705E-04
   -.449E+02 0.210E+02 -.216E+02   0.474E+02 -.221E+02 0.237E+02   -.236E+01 0.105E+01 -.199E+01   0.117E-04 -.296E-04 0.357E-04
   0.444E+02 -.184E+02 -.272E+02   -.474E+02 0.194E+02 0.280E+02   0.288E+01 -.699E+00 -.124E+01   -.212E-04 -.889E-05 0.905E-04
   -.168E+02 -.237E+02 -.502E+02   0.191E+02 0.246E+02 0.524E+02   -.216E+01 -.121E+01 -.195E+01   0.131E-04 0.380E-04 0.900E-04
   -.108E+02 -.406E+02 -.744E+01   0.135E+02 0.436E+02 0.856E+01   -.351E+01 -.246E+01 -.149E+01   0.267E-04 0.933E-04 0.143E-04
   -.246E+01 -.178E+02 0.540E+02   0.198E+01 0.180E+02 -.574E+02   0.313E+00 -.327E+00 0.319E+01   0.277E-04 0.644E-04 -.917E-04
   -.350E+02 -.396E+02 -.139E+01   0.363E+02 0.415E+02 0.236E+01   -.218E+01 -.195E+01 -.543E+00   -.307E-04 0.748E-04 -.295E-04
   0.303E+02 -.330E+02 0.112E+02   -.334E+02 0.319E+02 -.122E+02   0.389E+01 0.234E+01 0.128E+01   0.218E-04 0.132E-03 0.537E-05
 -----------------------------------------------------------------------------------------------
   -.345E+01 -.788E+01 -.133E+01   0.355E-13 -.174E-12 -.870E-13   0.344E+01 0.788E+01 0.134E+01   0.249E-03 -.693E-03 0.813E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73247      2.40503      4.92528        -0.078951     -0.263529     -0.080813
      5.77887      4.85417      5.02736         0.161367     -0.013795     -0.001227
      2.77553      3.53926      6.40522        -0.012090     -0.359025      0.149544
      3.28945      5.79072      5.06120         0.905744     -0.389616     -0.051397
      3.26902      2.17795      5.63062         0.070272      0.033399     -0.033688
      6.08011      3.29469      4.66223        -0.103735     -0.214331     -0.090867
      2.80859      5.16366      6.52999         0.471997      0.164105     -0.187627
      4.90872      6.15004      4.52322        -0.532353     -0.327107      0.074182
      3.38160      1.11239      6.66356        -0.011867     -0.025883     -0.059779
      2.29865      1.82869      4.54987         0.038655      0.023145      0.120401
      6.45604      3.22535      3.22531        -0.001772     -0.141824     -0.039701
      7.15036      2.81649      5.55712         0.179711     -0.068836      0.086705
      1.46745      5.51971      7.05866        -0.102165      0.252601     -0.395041
      3.83096      5.70857      7.46008         0.085477     -0.244137      0.317035
      3.90556      8.02547      5.17236        -0.765093      0.468845     -0.365941
      4.74989      6.28350      3.05774        -0.169109     -0.129243     -0.140558
      5.94750      7.20841      4.86510        -0.892425      0.031173      0.425987
      3.27008      7.62110      4.93565         0.756337      1.204059      0.272784
 -----------------------------------------------------------------------------------
    total drift:                               -0.009444     -0.002384      0.009711


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.1195603084 eV

  energy  without entropy=      -90.1334280541  energy(sigma->0) =      -90.12418289
 


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




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



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        1.233   2.984   0.005   4.221
    2        1.239   2.979   0.006   4.224
    3        1.235   2.982   0.005   4.222
    4        1.247   2.924   0.006   4.177
    5        0.671   0.952   0.308   1.931
    6        0.675   0.971   0.317   1.963
    7        0.672   0.961   0.303   1.936
    8        0.670   0.913   0.271   1.854
    9        0.152   0.001   0.000   0.153
   10        0.151   0.001   0.000   0.152
   11        0.152   0.001   0.000   0.153
   12        0.154   0.001   0.000   0.154
   13        0.152   0.001   0.000   0.152
   14        0.153   0.001   0.000   0.154
   15        0.156   0.001   0.000   0.157
   16        0.153   0.001   0.000   0.153
   17        0.147   0.001   0.000   0.148
   18        0.147   0.002   0.000   0.149
--------------------------------------------------
tot           9.16   15.67    1.22   26.06
 

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

   base      :      30000. kBytes
   nonlr-proj:       1514. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      158.336
                            User time (sec):      157.504
                          System time (sec):        0.832
                         Elapsed time (sec):      158.456
  
                   Maximum memory used (kb):      887072.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       131657
                          Major page faults:            0
                 Voluntary context switches:         2828