./iterations/neb0_image01_iter11_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.29  20:58:20
 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  0.468  0.244  0.471-   6 1.64   5 1.64
   2  0.561  0.476  0.365-   8 1.65   6 1.66
   3  0.331  0.380  0.659-   7 1.63   5 1.65
   4  0.272  0.644  0.631-  18 0.99   7 1.64
   5  0.327  0.250  0.556-   9 1.48  10 1.49   1 1.64   3 1.65
   6  0.602  0.329  0.432-  11 1.49  12 1.49   1 1.64   2 1.66
   7  0.267  0.512  0.728-  13 1.49  14 1.49   3 1.63   4 1.64
   8  0.525  0.637  0.371-  16 1.48  15 1.50  17 1.50   2 1.65
   9  0.317  0.127  0.638-   5 1.48
  10  0.214  0.265  0.461-   5 1.49
  11  0.675  0.249  0.330-   6 1.49
  12  0.685  0.350  0.555-   6 1.49
  13  0.121  0.488  0.748-   7 1.49
  14  0.342  0.531  0.856-   7 1.49
  15  0.388  0.685  0.335-   8 1.50
  16  0.613  0.704  0.272-   8 1.48
  17  0.559  0.689  0.507-   8 1.50
  18  0.342  0.713  0.615-   4 0.99
 
  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)
     0.467812500  0.243934660  0.471321790
     0.561135360  0.475873430  0.365445350
     0.331486710  0.379579500  0.658693490
     0.271834750  0.644197200  0.630963950
     0.327203570  0.250306660  0.556156340
     0.602340500  0.329201350  0.431911810
     0.267047750  0.512342430  0.728340340
     0.525481940  0.636535140  0.370651590
     0.316564750  0.126794450  0.637877340
     0.213730670  0.264642540  0.461152250
     0.675403010  0.248803960  0.329965310
     0.684938120  0.350347600  0.554576850
     0.121105480  0.487836480  0.748205830
     0.341773070  0.531066460  0.856267760
     0.387959800  0.684526600  0.335357720
     0.613035250  0.704374420  0.271936210
     0.559167540  0.689473660  0.506923400
     0.342065380  0.712681410  0.615310670

  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) 
   0.46781250  0.24393466  0.47132179
   0.56113536  0.47587343  0.36544535
   0.33148671  0.37957950  0.65869349
   0.27183475  0.64419720  0.63096395
   0.32720357  0.25030666  0.55615634
   0.60234050  0.32920135  0.43191181
   0.26704775  0.51234243  0.72834034
   0.52548194  0.63653514  0.37065159
   0.31656475  0.12679445  0.63787734
   0.21373067  0.26464254  0.46115225
   0.67540301  0.24880396  0.32996531
   0.68493812  0.35034760  0.55457685
   0.12110548  0.48783648  0.74820583
   0.34177307  0.53106646  0.85626776
   0.38795980  0.68452660  0.33535772
   0.61303525  0.70437442  0.27193621
   0.55916754  0.68947366  0.50692340
   0.34206538  0.71268141  0.61531067
 
 position of ions in cartesian coordinates  (Angst):
   4.67812500  2.43934660  4.71321790
   5.61135360  4.75873430  3.65445350
   3.31486710  3.79579500  6.58693490
   2.71834750  6.44197200  6.30963950
   3.27203570  2.50306660  5.56156340
   6.02340500  3.29201350  4.31911810
   2.67047750  5.12342430  7.28340340
   5.25481940  6.36535140  3.70651590
   3.16564750  1.26794450  6.37877340
   2.13730670  2.64642540  4.61152250
   6.75403010  2.48803960  3.29965310
   6.84938120  3.50347600  5.54576850
   1.21105480  4.87836480  7.48205830
   3.41773070  5.31066460  8.56267760
   3.87959800  6.84526600  3.35357720
   6.13035250  7.04374420  2.71936210
   5.59167540  6.89473660  5.06923400
   3.42065380  7.12681410  6.15310670
 


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


 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   218269. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1519. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =100   NGY  =100   NGZ  =100)
  gives a total of  35937 points

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


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


 Maximum index for non-local projection operator         1343
 Maximum index for augmentation-charges         4066 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.3648068E+03  (-0.1428920E+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  =       852.42704524
  -Hartree energ DENC   =     -2648.80624277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.75136566
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00548827
  eigenvalues    EBANDS =      -271.29572192
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       364.80675248 eV

  energy without entropy =      364.80126421  energy(sigma->0) =      364.80492306


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




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



 eigenvalue-minimisations  :   847
 total energy-change (2. order) :-0.3623603E+03  (-0.3504635E+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  =       852.42704524
  -Hartree energ DENC   =     -2648.80624277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.75136566
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00362815
  eigenvalues    EBANDS =      -633.65414085
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.44647342 eV

  energy without entropy =        2.44284527  energy(sigma->0) =        2.44526404


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.9824771E+02  (-0.9792936E+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  =       852.42704524
  -Hartree energ DENC   =     -2648.80624277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.75136566
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02646412
  eigenvalues    EBANDS =      -731.92468510
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.80123485 eV

  energy without entropy =      -95.82769897  energy(sigma->0) =      -95.81005623


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4259993E+01  (-0.4249894E+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  =       852.42704524
  -Hartree energ DENC   =     -2648.80624277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.75136566
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.03655596
  eigenvalues    EBANDS =      -736.19476957
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.06122749 eV

  energy without entropy =     -100.09778345  energy(sigma->0) =     -100.07341281


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.8429415E-01  (-0.8424633E-01)
 number of electron      50.0000051 magnetization 
 augmentation part        2.6773905 magnetization 

 Broyden mixing:
  rms(total) = 0.22166E+01    rms(broyden)= 0.22156E+01
  rms(prec ) = 0.27280E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2648.80624277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.75136566
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.03613006
  eigenvalues    EBANDS =      -736.27863783
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.14552164 eV

  energy without entropy =     -100.18165170  energy(sigma->0) =     -100.15756499


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.8632246E+01  (-0.3110208E+01)
 number of electron      50.0000042 magnetization 
 augmentation part        2.1141522 magnetization 

 Broyden mixing:
  rms(total) = 0.11605E+01    rms(broyden)= 0.11601E+01
  rms(prec ) = 0.12936E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1632
  1.1632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2751.52144607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.50252461
  PAW double counting   =      3096.67910221    -3035.09718803
  entropy T*S    EENTRO =         0.02384188
  eigenvalues    EBANDS =      -630.16230636
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.51327532 eV

  energy without entropy =      -91.53711720  energy(sigma->0) =      -91.52122261


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.8093315E+00  (-0.1793300E+00)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0281431 magnetization 

 Broyden mixing:
  rms(total) = 0.48253E+00    rms(broyden)= 0.48246E+00
  rms(prec ) = 0.58876E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2612
  1.1364  1.3860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2776.98054899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.55268973
  PAW double counting   =      4695.05296765    -4633.58761493
  entropy T*S    EENTRO =         0.02337303
  eigenvalues    EBANDS =      -605.82700677
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.70394384 eV

  energy without entropy =      -90.72731687  energy(sigma->0) =      -90.71173485


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.3788265E+00  (-0.5702148E-01)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0504525 magnetization 

 Broyden mixing:
  rms(total) = 0.16700E+00    rms(broyden)= 0.16699E+00
  rms(prec ) = 0.22687E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4655
  2.1952  1.1006  1.1006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2791.83797707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.79242417
  PAW double counting   =      5402.73199903    -5341.27037997
  entropy T*S    EENTRO =         0.02265877
  eigenvalues    EBANDS =      -591.82603867
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.32511731 eV

  energy without entropy =      -90.34777607  energy(sigma->0) =      -90.33267023


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.8265681E-01  (-0.1350816E-01)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0537085 magnetization 

 Broyden mixing:
  rms(total) = 0.43432E-01    rms(broyden)= 0.43409E-01
  rms(prec ) = 0.84861E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5139
  2.3770  1.1069  1.1069  1.4650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2807.60043706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.81120148
  PAW double counting   =      5699.67330151    -5638.26783898
  entropy T*S    EENTRO =         0.02277705
  eigenvalues    EBANDS =      -576.94366094
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24246050 eV

  energy without entropy =      -90.26523755  energy(sigma->0) =      -90.25005285


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.5304627E-02  (-0.4477392E-02)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0432048 magnetization 

 Broyden mixing:
  rms(total) = 0.31848E-01    rms(broyden)= 0.31832E-01
  rms(prec ) = 0.53939E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4984
  2.2063  2.2063  1.0982  1.0982  0.8829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2816.12732499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.17721605
  PAW double counting   =      5736.92216928    -5675.53184992
  entropy T*S    EENTRO =         0.02329115
  eigenvalues    EBANDS =      -568.76285389
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.23715587 eV

  energy without entropy =      -90.26044702  energy(sigma->0) =      -90.24491959


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




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



 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.3426348E-02  (-0.5748792E-03)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0445962 magnetization 

 Broyden mixing:
  rms(total) = 0.15380E-01    rms(broyden)= 0.15379E-01
  rms(prec ) = 0.34234E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5227
  2.6377  2.0292  1.0454  1.0454  1.1892  1.1892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2817.03132139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.13760615
  PAW double counting   =      5691.34870870    -5629.93078794
  entropy T*S    EENTRO =         0.02300814
  eigenvalues    EBANDS =      -567.84999232
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24058222 eV

  energy without entropy =      -90.26359036  energy(sigma->0) =      -90.24825160


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




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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.3677761E-02  (-0.7857805E-03)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0499472 magnetization 

 Broyden mixing:
  rms(total) = 0.13439E-01    rms(broyden)= 0.13426E-01
  rms(prec ) = 0.24029E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5216
  2.6428  2.6428  0.9816  1.1367  1.1367  1.0551  1.0551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2819.28725274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.19379127
  PAW double counting   =      5682.02179531    -5620.58734640
  entropy T*S    EENTRO =         0.02272928
  eigenvalues    EBANDS =      -565.67017313
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24425998 eV

  energy without entropy =      -90.26698926  energy(sigma->0) =      -90.25183641


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




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



 eigenvalue-minimisations  :   837
 total energy-change (2. order) :-0.2965869E-02  (-0.1814197E-03)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0478739 magnetization 

 Broyden mixing:
  rms(total) = 0.72607E-02    rms(broyden)= 0.72587E-02
  rms(prec ) = 0.14444E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6482
  3.4759  2.5164  2.0190  0.9330  1.0795  1.0795  1.0410  1.0410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2820.44902535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.19359748
  PAW double counting   =      5664.02804651    -5602.59212159
  entropy T*S    EENTRO =         0.02305109
  eigenvalues    EBANDS =      -564.51297043
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24722585 eV

  energy without entropy =      -90.27027694  energy(sigma->0) =      -90.25490955


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




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



 eigenvalue-minimisations  :   629
 total energy-change (2. order) :-0.2663344E-02  (-0.1092467E-03)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0470813 magnetization 

 Broyden mixing:
  rms(total) = 0.53143E-02    rms(broyden)= 0.53123E-02
  rms(prec ) = 0.88853E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6745
  4.1350  2.4972  2.3325  1.1299  1.1299  1.0122  0.9043  0.9647  0.9647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2821.81956436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.22922373
  PAW double counting   =      5673.70997451    -5612.27346794
  entropy T*S    EENTRO =         0.02306197
  eigenvalues    EBANDS =      -563.18131354
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24988920 eV

  energy without entropy =      -90.27295116  energy(sigma->0) =      -90.25757652


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.2347005E-02  (-0.3611910E-04)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0463070 magnetization 

 Broyden mixing:
  rms(total) = 0.38995E-02    rms(broyden)= 0.38986E-02
  rms(prec ) = 0.59820E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7792
  5.1716  2.6405  2.3052  1.6000  1.0262  1.0262  1.0908  1.0908  0.9202  0.9202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2822.36080552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.24186336
  PAW double counting   =      5678.55632186    -5617.12289262
  entropy T*S    EENTRO =         0.02297951
  eigenvalues    EBANDS =      -562.65189922
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25223620 eV

  energy without entropy =      -90.27521571  energy(sigma->0) =      -90.25989604


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




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



 eigenvalue-minimisations  :   693
 total energy-change (2. order) :-0.1208906E-02  (-0.3587114E-04)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0476681 magnetization 

 Broyden mixing:
  rms(total) = 0.21203E-02    rms(broyden)= 0.21174E-02
  rms(prec ) = 0.33673E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8198
  5.7359  2.7801  2.5667  1.7770  1.0019  1.0019  1.1383  1.1383  1.0316  0.9612
  0.8853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2822.32162398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.22877093
  PAW double counting   =      5674.37144272    -5612.93462009
  entropy T*S    EENTRO =         0.02292648
  eigenvalues    EBANDS =      -562.68253760
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25344511 eV

  energy without entropy =      -90.27637159  energy(sigma->0) =      -90.26108727


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




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



 eigenvalue-minimisations  :   653
 total energy-change (2. order) :-0.7435410E-03  (-0.7618983E-05)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0479078 magnetization 

 Broyden mixing:
  rms(total) = 0.19538E-02    rms(broyden)= 0.19536E-02
  rms(prec ) = 0.26056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9015
  6.5767  3.1362  2.4821  2.1977  1.0286  1.0286  1.3271  1.1171  1.1171  0.9764
  0.9764  0.8540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2822.37085434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.22743237
  PAW double counting   =      5675.92567211    -5614.48835498
  entropy T*S    EENTRO =         0.02295079
  eigenvalues    EBANDS =      -562.63323103
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25418865 eV

  energy without entropy =      -90.27713943  energy(sigma->0) =      -90.26183891


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.3368290E-03  (-0.7315266E-05)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0476358 magnetization 

 Broyden mixing:
  rms(total) = 0.70413E-03    rms(broyden)= 0.70271E-03
  rms(prec ) = 0.10265E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9120
  6.8198  3.6156  2.5089  2.2894  1.6402  1.0179  1.0179  1.0673  1.0673  0.9107
  0.9107  0.9948  0.9948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2822.35242109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.22554229
  PAW double counting   =      5676.94830404    -5615.51108390
  entropy T*S    EENTRO =         0.02297406
  eigenvalues    EBANDS =      -562.65003732
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25452548 eV

  energy without entropy =      -90.27749954  energy(sigma->0) =      -90.26218350


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




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



 eigenvalue-minimisations  :   461
 total energy-change (2. order) :-0.1090038E-03  (-0.1178405E-05)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0474859 magnetization 

 Broyden mixing:
  rms(total) = 0.51031E-03    rms(broyden)= 0.51008E-03
  rms(prec ) = 0.69238E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9198
  7.1634  3.7564  2.4947  2.4137  1.7122  1.0413  1.0413  1.1395  1.1395  1.0833
  1.0833  0.9962  0.9065  0.9065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2822.36175785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.22628629
  PAW double counting   =      5677.47317916    -5616.03626503
  entropy T*S    EENTRO =         0.02297136
  eigenvalues    EBANDS =      -562.64124484
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25463448 eV

  energy without entropy =      -90.27760584  energy(sigma->0) =      -90.26229160


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




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



 eigenvalue-minimisations  :   434
 total energy-change (2. order) :-0.6432123E-04  (-0.1049049E-05)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0473915 magnetization 

 Broyden mixing:
  rms(total) = 0.38678E-03    rms(broyden)= 0.38658E-03
  rms(prec ) = 0.50685E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9970
  7.5850  4.3239  2.6657  2.6657  1.7851  1.7851  1.0385  1.0385  1.0634  1.0634
  1.1035  1.1035  0.9383  0.8979  0.8979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2822.35812416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.22641584
  PAW double counting   =      5677.11990429    -5615.68310153
  entropy T*S    EENTRO =         0.02296008
  eigenvalues    EBANDS =      -562.64494976
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25469880 eV

  energy without entropy =      -90.27765889  energy(sigma->0) =      -90.26235216


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




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



 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3215447E-04  (-0.6957080E-06)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0474662 magnetization 

 Broyden mixing:
  rms(total) = 0.29516E-03    rms(broyden)= 0.29495E-03
  rms(prec ) = 0.38250E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9453
  7.6434  4.5690  2.5537  2.5537  1.9949  1.5998  1.1940  1.1940  1.0463  1.0463
  1.0918  1.0918  0.9350  0.9350  0.8453  0.8309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2822.33910135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.22546310
  PAW double counting   =      5676.61948976    -5615.18251324
  entropy T*S    EENTRO =         0.02295058
  eigenvalues    EBANDS =      -562.66321624
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25473096 eV

  energy without entropy =      -90.27768154  energy(sigma->0) =      -90.26238115


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




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



 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2937953E-05  (-0.1600778E-06)
 number of electron      50.0000041 magnetization 
 augmentation part        2.0474662 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       852.42704524
  -Hartree energ DENC   =     -2822.34572841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.22583950
  PAW double counting   =      5676.77778920    -5615.34087323
  entropy T*S    EENTRO =         0.02295729
  eigenvalues    EBANDS =      -562.65691467
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25473389 eV

  energy without entropy =      -90.27769118  energy(sigma->0) =      -90.26238632


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




 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 -79.7170       2 -79.7076       3 -79.6632       4 -79.6170       5 -93.2067
       6 -93.1953       7 -92.9388       8 -92.8099       9 -39.7898      10 -39.7883
      11 -39.6636      12 -39.6509      13 -39.4350      14 -39.5288      15 -39.7960
      16 -39.5336      17 -39.7538      18 -43.7262
 
 
 
 E-fermi :  -5.7992     XC(G=0):  -2.6562     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1721      2.00000
      2     -23.9099      2.00000
      3     -23.5963      2.00000
      4     -23.3345      2.00000
      5     -14.1319      2.00000
      6     -13.4980      2.00000
      7     -12.7272      2.00000
      8     -11.6584      2.00000
      9     -10.5659      2.00000
     10      -9.8026      2.00000
     11      -9.4514      2.00000
     12      -9.2277      2.00000
     13      -8.9863      2.00000
     14      -8.5448      2.00000
     15      -8.4721      2.00000
     16      -8.1606      2.00000
     17      -7.8733      2.00000
     18      -7.6133      2.00000
     19      -7.0918      2.00000
     20      -6.9369      2.00000
     21      -6.6979      2.00000
     22      -6.4806      2.00002
     23      -6.3109      2.00177
     24      -6.1219      2.04486
     25      -5.9488      1.95100
     26      -0.1192      0.00000
     27       0.0491      0.00000
     28       0.4875      0.00000
     29       0.6337      0.00000
     30       0.7221      0.00000
     31       1.1542      0.00000
     32       1.3419      0.00000
     33       1.4732      0.00000
     34       1.6060      0.00000
     35       1.7449      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1725      2.00000
      2     -23.9105      2.00000
      3     -23.5967      2.00000
      4     -23.3351      2.00000
      5     -14.1322      2.00000
      6     -13.4983      2.00000
      7     -12.7276      2.00000
      8     -11.6588      2.00000
      9     -10.5655      2.00000
     10      -9.8023      2.00000
     11      -9.4538      2.00000
     12      -9.2284      2.00000
     13      -8.9863      2.00000
     14      -8.5451      2.00000
     15      -8.4714      2.00000
     16      -8.1609      2.00000
     17      -7.8748      2.00000
     18      -7.6140      2.00000
     19      -7.0942      2.00000
     20      -6.9386      2.00000
     21      -6.6987      2.00000
     22      -6.4813      2.00002
     23      -6.3122      2.00172
     24      -6.1172      2.04704
     25      -5.9541      1.96639
     26      -0.1031      0.00000
     27       0.1663      0.00000
     28       0.5618      0.00000
     29       0.6498      0.00000
     30       0.7535      0.00000
     31       0.9185      0.00000
     32       1.2320      0.00000
     33       1.4305      0.00000
     34       1.6645      0.00000
     35       1.6894      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.1725      2.00000
      2     -23.9105      2.00000
      3     -23.5968      2.00000
      4     -23.3350      2.00000
      5     -14.1315      2.00000
      6     -13.4980      2.00000
      7     -12.7295      2.00000
      8     -11.6591      2.00000
      9     -10.5629      2.00000
     10      -9.8026      2.00000
     11      -9.4520      2.00000
     12      -9.2300      2.00000
     13      -8.9858      2.00000
     14      -8.5447      2.00000
     15      -8.4772      2.00000
     16      -8.1617      2.00000
     17      -7.8765      2.00000
     18      -7.6130      2.00000
     19      -7.0912      2.00000
     20      -6.9383      2.00000
     21      -6.6962      2.00000
     22      -6.4843      2.00001
     23      -6.3087      2.00187
     24      -6.1216      2.04501
     25      -5.9442      1.93658
     26      -0.0942      0.00000
     27       0.0694      0.00000
     28       0.4439      0.00000
     29       0.6441      0.00000
     30       0.8615      0.00000
     31       0.9998      0.00000
     32       1.1542      0.00000
     33       1.4524      0.00000
     34       1.5091      0.00000
     35       1.7139      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.1726      2.00000
      2     -23.9104      2.00000
      3     -23.5968      2.00000
      4     -23.3349      2.00000
      5     -14.1323      2.00000
      6     -13.4980      2.00000
      7     -12.7276      2.00000
      8     -11.6591      2.00000
      9     -10.5656      2.00000
     10      -9.8032      2.00000
     11      -9.4528      2.00000
     12      -9.2285      2.00000
     13      -8.9861      2.00000
     14      -8.5432      2.00000
     15      -8.4727      2.00000
     16      -8.1627      2.00000
     17      -7.8741      2.00000
     18      -7.6140      2.00000
     19      -7.0934      2.00000
     20      -6.9361      2.00000
     21      -6.6979      2.00000
     22      -6.4817      2.00002
     23      -6.3121      2.00173
     24      -6.1231      2.04432
     25      -5.9503      1.95563
     26      -0.1021      0.00000
     27       0.1783      0.00000
     28       0.4191      0.00000
     29       0.6888      0.00000
     30       0.7331      0.00000
     31       1.0748      0.00000
     32       1.1917      0.00000
     33       1.4357      0.00000
     34       1.5641      0.00000
     35       1.6883      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.1726      2.00000
      2     -23.9104      2.00000
      3     -23.5968      2.00000
      4     -23.3349      2.00000
      5     -14.1315      2.00000
      6     -13.4980      2.00000
      7     -12.7296      2.00000
      8     -11.6589      2.00000
      9     -10.5621      2.00000
     10      -9.8020      2.00000
     11      -9.4539      2.00000
     12      -9.2302      2.00000
     13      -8.9852      2.00000
     14      -8.5445      2.00000
     15      -8.4763      2.00000
     16      -8.1613      2.00000
     17      -7.8771      2.00000
     18      -7.6129      2.00000
     19      -7.0932      2.00000
     20      -6.9391      2.00000
     21      -6.6961      2.00000
     22      -6.4844      2.00001
     23      -6.3094      2.00184
     24      -6.1161      2.04756
     25      -5.9487      1.95084
     26      -0.0831      0.00000
     27       0.1461      0.00000
     28       0.5485      0.00000
     29       0.6879      0.00000
     30       0.8683      0.00000
     31       0.9561      0.00000
     32       1.1942      0.00000
     33       1.2757      0.00000
     34       1.5257      0.00000
     35       1.5681      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.1724      2.00000
      2     -23.9103      2.00000
      3     -23.5968      2.00000
      4     -23.3351      2.00000
      5     -14.1316      2.00000
      6     -13.4977      2.00000
      7     -12.7297      2.00000
      8     -11.6593      2.00000
      9     -10.5623      2.00000
     10      -9.8029      2.00000
     11      -9.4528      2.00000
     12      -9.2302      2.00000
     13      -8.9850      2.00000
     14      -8.5426      2.00000
     15      -8.4774      2.00000
     16      -8.1632      2.00000
     17      -7.8767      2.00000
     18      -7.6132      2.00000
     19      -7.0920      2.00000
     20      -6.9367      2.00000
     21      -6.6954      2.00000
     22      -6.4848      2.00001
     23      -6.3092      2.00185
     24      -6.1219      2.04488
     25      -5.9445      1.93765
     26      -0.0457      0.00000
     27       0.1155      0.00000
     28       0.4464      0.00000
     29       0.6669      0.00000
     30       0.8426      0.00000
     31       0.9931      0.00000
     32       1.1660      0.00000
     33       1.2585      0.00000
     34       1.5406      0.00000
     35       1.7537      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.1724      2.00000
      2     -23.9105      2.00000
      3     -23.5967      2.00000
      4     -23.3351      2.00000
      5     -14.1322      2.00000
      6     -13.4980      2.00000
      7     -12.7278      2.00000
      8     -11.6590      2.00000
      9     -10.5648      2.00000
     10      -9.8026      2.00000
     11      -9.4547      2.00000
     12      -9.2288      2.00000
     13      -8.9854      2.00000
     14      -8.5430      2.00000
     15      -8.4717      2.00000
     16      -8.1623      2.00000
     17      -7.8749      2.00000
     18      -7.6140      2.00000
     19      -7.0951      2.00000
     20      -6.9371      2.00000
     21      -6.6976      2.00000
     22      -6.4819      2.00002
     23      -6.3127      2.00170
     24      -6.1175      2.04691
     25      -5.9547      1.96824
     26      -0.0914      0.00000
     27       0.2536      0.00000
     28       0.5844      0.00000
     29       0.6461      0.00000
     30       0.8626      0.00000
     31       0.9458      0.00000
     32       1.1793      0.00000
     33       1.2784      0.00000
     34       1.4306      0.00000
     35       1.6154      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.1720      2.00000
      2     -23.9101      2.00000
      3     -23.5964      2.00000
      4     -23.3346      2.00000
      5     -14.1314      2.00000
      6     -13.4976      2.00000
      7     -12.7294      2.00000
      8     -11.6588      2.00000
      9     -10.5613      2.00000
     10      -9.8020      2.00000
     11      -9.4545      2.00000
     12      -9.2302      2.00000
     13      -8.9840      2.00000
     14      -8.5419      2.00000
     15      -8.4760      2.00000
     16      -8.1625      2.00000
     17      -7.8770      2.00000
     18      -7.6125      2.00000
     19      -7.0934      2.00000
     20      -6.9370      2.00000
     21      -6.6945      2.00000
     22      -6.4846      2.00001
     23      -6.3094      2.00184
     24      -6.1158      2.04770
     25      -5.9488      1.95094
     26      -0.0421      0.00000
     27       0.1862      0.00000
     28       0.5478      0.00000
     29       0.6189      0.00000
     30       0.9503      0.00000
     31       1.0497      0.00000
     32       1.1821      0.00000
     33       1.3237      0.00000
     34       1.5035      0.00000
     35       1.6154      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
 13.684 -16.767  -0.043  -0.022   0.003   0.055   0.027  -0.004
-16.767  20.574   0.055   0.028  -0.004  -0.070  -0.035   0.005
 -0.043   0.055 -10.253   0.010  -0.036  12.667  -0.014   0.048
 -0.022   0.028   0.010 -10.254   0.059  -0.014  12.667  -0.078
  0.003  -0.004  -0.036   0.059 -10.356   0.048  -0.078  12.804
  0.055  -0.070  12.667  -0.014   0.048 -15.567   0.019  -0.065
  0.027  -0.035  -0.014  12.667  -0.078   0.019 -15.568   0.105
 -0.004   0.005   0.048  -0.078  12.804  -0.065   0.105 -15.752
 total augmentation occupancy for first ion, spin component:           1
  3.012   0.574   0.152   0.074  -0.009   0.061   0.030  -0.004
  0.574   0.140   0.141   0.070  -0.010   0.028   0.014  -0.002
  0.152   0.141   2.266  -0.017   0.072   0.278  -0.013   0.050
  0.074   0.070  -0.017   2.286  -0.118  -0.013   0.283  -0.081
 -0.009  -0.010   0.072  -0.118   2.471   0.050  -0.081   0.419
  0.061   0.028   0.278  -0.013   0.050   0.038  -0.004   0.014
  0.030   0.014  -0.013   0.283  -0.081  -0.004   0.040  -0.023
 -0.004  -0.002   0.050  -0.081   0.419   0.014  -0.023   0.079


------------------------ 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     -15.62065   974.75920  -106.71351   -67.94002   -26.88187  -580.48110
  Hartree   727.43575  1388.52916   706.38220   -58.73274    -8.19972  -420.72272
  E(xc)    -204.01452  -203.20649  -204.25582     0.08085    -0.04615    -0.33182
  Local   -1292.46112 -2912.39620 -1195.54337   134.06477    31.56504   988.12292
  n-local    16.58794    16.00610    15.60651    -0.53214    -0.82853     0.18286
  augment     7.37055     6.39570     8.35012    -0.48280     0.29928     0.49047
  Kinetic   749.49744   717.22097   765.25220    -6.14463     4.78750    12.21900
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.6715503     -5.1584993     -3.3886166      0.3132862      0.6955480     -0.5203879
  in kB       -5.8824746     -8.2648307     -5.4291647      0.5019401      1.1143913     -0.8337536
  external PRESSURE =      -6.5254900 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
 -----------------------------------------------------------------------------------------------
   -.279E+02 0.179E+03 0.639E+02   0.292E+02 -.197E+03 -.728E+02   -.138E+01 0.177E+02 0.893E+01   0.262E-03 -.867E-03 0.603E-04
   -.707E+02 -.423E+02 0.130E+03   0.712E+02 0.378E+02 -.144E+03   -.705E+00 0.401E+01 0.142E+02   -.137E-03 0.200E-03 0.770E-03
   0.139E+02 0.502E+02 -.118E+03   -.312E+00 -.519E+02 0.124E+03   -.134E+02 0.113E+01 -.677E+01   0.284E-03 -.114E-03 0.479E-03
   0.969E+02 -.155E+03 0.126E+02   -.125E+03 0.155E+03 -.266E+02   0.290E+02 0.104E+01 0.136E+02   0.144E-04 0.609E-03 0.263E-03
   0.119E+03 0.129E+03 0.293E+01   -.121E+03 -.131E+03 -.319E+01   0.283E+01 0.236E+01 0.477E+00   0.166E-03 0.313E-03 0.624E-03
   -.161E+03 0.611E+02 0.162E+02   0.164E+03 -.631E+02 -.151E+02   -.351E+01 0.242E+01 -.134E+01   0.443E-05 -.105E-02 0.562E-03
   0.750E+02 -.251E+02 -.150E+03   -.767E+02 0.254E+02 0.153E+03   0.148E+01 -.304E-01 -.283E+01   0.315E-03 -.414E-03 -.235E-03
   -.522E+01 -.137E+03 0.442E+02   0.657E+01 0.142E+03 -.445E+02   -.857E+00 -.488E+01 0.304E+00   -.208E-03 0.114E-02 0.127E-03
   0.126E+02 0.428E+02 -.244E+02   -.128E+02 -.455E+02 0.261E+02   0.225E+00 0.265E+01 -.178E+01   -.277E-04 -.754E-04 0.645E-04
   0.439E+02 0.112E+02 0.291E+02   -.464E+02 -.109E+02 -.312E+02   0.242E+01 -.312E+00 0.204E+01   -.345E-04 -.357E-04 0.675E-04
   -.334E+02 0.280E+02 0.314E+02   0.349E+02 -.296E+02 -.336E+02   -.156E+01 0.174E+01 0.218E+01   0.294E-04 -.163E-03 -.203E-04
   -.409E+02 0.214E+01 -.322E+02   0.426E+02 -.164E+01 0.347E+02   -.174E+01 -.423E+00 -.258E+01   0.405E-04 -.564E-04 0.101E-03
   0.482E+02 0.349E+01 -.201E+02   -.512E+02 -.393E+01 0.205E+02   0.308E+01 0.504E+00 -.405E+00   -.178E-04 -.207E-04 0.197E-04
   -.126E+02 -.917E+01 -.465E+02   0.141E+02 0.961E+01 0.492E+02   -.156E+01 -.364E+00 -.269E+01   0.179E-04 0.531E-05 0.147E-05
   0.285E+02 -.240E+02 0.224E+02   -.314E+02 0.246E+02 -.230E+02   0.278E+01 -.109E+01 0.748E+00   0.361E-04 0.105E-03 0.232E-04
   -.238E+02 -.275E+02 0.289E+02   0.258E+02 0.289E+02 -.311E+02   -.184E+01 -.145E+01 0.210E+01   -.121E-04 0.151E-03 -.232E-04
   -.205E+02 -.292E+02 -.240E+02   0.212E+02 0.303E+02 0.267E+02   -.761E+00 -.106E+01 -.269E+01   -.600E-04 0.969E-04 0.245E-04
   -.511E+02 -.773E+02 0.782E+01   0.557E+02 0.816E+02 -.877E+01   -.523E+01 -.540E+01 0.137E+01   -.555E-04 -.102E-04 0.629E-04
 -----------------------------------------------------------------------------------------------
   -.938E+01 -.186E+02 -.249E+02   0.497E-13 0.142E-13 0.995E-13   0.937E+01 0.186E+02 0.249E+02   0.617E-03 -.187E-03 0.297E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67813      2.43935      4.71322        -0.152249     -0.067980      0.032969
      5.61135      4.75873      3.65445        -0.214706     -0.422833      0.140591
      3.31487      3.79579      6.58693         0.193765     -0.532151     -0.382776
      2.71835      6.44197      6.30964         0.538334      0.987949     -0.410851
      3.27204      2.50307      5.56156         0.163022      0.362529      0.220199
      6.02340      3.29201      4.31912        -0.070200      0.426568     -0.207772
      2.67048      5.12342      7.28340        -0.222248      0.229842      0.258821
      5.25482      6.36535      3.70652         0.490529      0.340202     -0.004259
      3.16565      1.26794      6.37877        -0.006392     -0.063426     -0.020201
      2.13731      2.64643      4.61152        -0.032352     -0.017325     -0.028773
      6.75403      2.48804      3.29965        -0.056657      0.137773      0.023255
      6.84938      3.50348      5.54577        -0.052255      0.073790     -0.071893
      1.21105      4.87836      7.48206         0.112848      0.064670      0.046865
      3.41773      5.31066      8.56268        -0.041578      0.079006     -0.068097
      3.87960      6.84527      3.35358        -0.077221     -0.526565      0.101319
      6.13035      7.04374      2.71936         0.170508      0.030762     -0.070836
      5.59168      6.89474      5.06923        -0.094402     -0.017255      0.023192
      3.42065      7.12681      6.15311        -0.648746     -1.085555      0.418247
 -----------------------------------------------------------------------------------
    total drift:                               -0.006131     -0.004793     -0.007459


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.2547338941 eV

  energy  without entropy=      -90.2776911801  energy(sigma->0) =      -90.26238632
 


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




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



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   2.974   0.005   4.215
    2        1.231   2.970   0.004   4.205
    3        1.234   2.980   0.004   4.219
    4        1.237   2.951   0.008   4.197
    5        0.671   0.953   0.302   1.927
    6        0.669   0.944   0.298   1.911
    7        0.671   0.962   0.313   1.946
    8        0.683   0.975   0.206   1.864
    9        0.152   0.001   0.000   0.153
   10        0.152   0.001   0.000   0.153
   11        0.152   0.001   0.000   0.152
   12        0.151   0.001   0.000   0.152
   13        0.152   0.001   0.000   0.153
   14        0.152   0.001   0.000   0.152
   15        0.149   0.001   0.000   0.150
   16        0.152   0.001   0.000   0.153
   17        0.151   0.001   0.000   0.151
   18        0.145   0.005   0.000   0.150
--------------------------------------------------
tot           9.14   15.72    1.14   26.00
 

 total amount of memory used by VASP MPI-rank0   218269. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1519. 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):      159.644
                            User time (sec):      158.824
                          System time (sec):        0.820
                         Elapsed time (sec):      159.758
  
                   Maximum memory used (kb):      883892.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       148775
                          Major page faults:            0
                 Voluntary context switches:         2424