iterations/neb0_image09_iter67_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  23:36:16
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 0.73 1.11 0.32

 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Si 05Jan2001                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Si 05Jan2001                  :
 energy of atom  2       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.472  0.213  0.495-   6 1.64   5 1.64
   2  0.560  0.452  0.402-   8 1.64   6 1.64
   3  0.329  0.355  0.675-   5 1.65   7 1.65
   4  0.368  0.585  0.539-   7 1.64   8 1.64
   5  0.336  0.216  0.587-   9 1.48  10 1.49   1 1.64   3 1.65
   6  0.603  0.299  0.445-  11 1.48  12 1.49   1 1.64   2 1.64
   7  0.297  0.516  0.669-  13 1.49  14 1.49   4 1.64   3 1.65
   8  0.507  0.599  0.451-  16 1.48  17 1.49   2 1.64   4 1.64
   9  0.340  0.103  0.682-   5 1.48
  10  0.218  0.209  0.496-   5 1.49
  11  0.659  0.232  0.325-   6 1.48
  12  0.702  0.307  0.556-   6 1.49
  13  0.150  0.538  0.655-   7 1.49
  14  0.351  0.577  0.794-   7 1.49
  15  0.324  0.878  0.413-  18 0.75
  16  0.476  0.678  0.330-   8 1.48
  17  0.611  0.664  0.536-   8 1.49
  18  0.307  0.852  0.482-  15 0.75
 
  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)
     0.472438470  0.212732090  0.494615710
     0.559868530  0.451641930  0.402159370
     0.329012920  0.355012060  0.674619950
     0.368085340  0.585231250  0.538571150
     0.336188650  0.216283980  0.586503690
     0.603038940  0.298859770  0.445078490
     0.296610910  0.516289530  0.669322450
     0.506640310  0.599057580  0.451104310
     0.340118670  0.102509800  0.681622680
     0.218340280  0.209030150  0.496061810
     0.658798770  0.232146420  0.324787220
     0.701860770  0.306603830  0.556477650
     0.150277870  0.538293210  0.655387900
     0.351325200  0.576756950  0.793732340
     0.323608910  0.878041930  0.413222370
     0.475932400  0.678273630  0.329529980
     0.610719920  0.663658010  0.536078440
     0.307219300  0.852095810  0.482182460

  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) 
   0.47243847  0.21273209  0.49461571
   0.55986853  0.45164193  0.40215937
   0.32901292  0.35501206  0.67461995
   0.36808534  0.58523125  0.53857115
   0.33618865  0.21628398  0.58650369
   0.60303894  0.29885977  0.44507849
   0.29661091  0.51628953  0.66932245
   0.50664031  0.59905758  0.45110431
   0.34011867  0.10250980  0.68162268
   0.21834028  0.20903015  0.49606181
   0.65879877  0.23214642  0.32478722
   0.70186077  0.30660383  0.55647765
   0.15027787  0.53829321  0.65538790
   0.35132520  0.57675695  0.79373234
   0.32360891  0.87804193  0.41322237
   0.47593240  0.67827363  0.32952998
   0.61071992  0.66365801  0.53607844
   0.30721930  0.85209581  0.48218246
 
 position of ions in cartesian coordinates  (Angst):
   4.72438470  2.12732090  4.94615710
   5.59868530  4.51641930  4.02159370
   3.29012920  3.55012060  6.74619950
   3.68085340  5.85231250  5.38571150
   3.36188650  2.16283980  5.86503690
   6.03038940  2.98859770  4.45078490
   2.96610910  5.16289530  6.69322450
   5.06640310  5.99057580  4.51104310
   3.40118670  1.02509800  6.81622680
   2.18340280  2.09030150  4.96061810
   6.58798770  2.32146420  3.24787220
   7.01860770  3.06603830  5.56477650
   1.50277870  5.38293210  6.55387900
   3.51325200  5.76756950  7.93732340
   3.23608910  8.78041930  4.13222370
   4.75932400  6.78273630  3.29529980
   6.10719920  6.63658010  5.36078440
   3.07219300  8.52095810  4.82182460
 


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


 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   218267. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1517. 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         1346
 Maximum index for augmentation-charges         4068 (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) : 0.3748763E+03  (-0.1428169E+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  =      1080.95301211
  -Hartree energ DENC   =     -2872.12358123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10039118
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01683622
  eigenvalues    EBANDS =      -266.79521052
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       374.87626575 eV

  energy without entropy =      374.85942953  energy(sigma->0) =      374.87065368


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




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



 eigenvalue-minimisations  :   877
 total energy-change (2. order) :-0.3723031E+03  (-0.3599300E+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  =      1080.95301211
  -Hartree energ DENC   =     -2872.12358123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10039118
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00537838
  eigenvalues    EBANDS =      -639.08683659
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.57318184 eV

  energy without entropy =        2.56780346  energy(sigma->0) =        2.57138905


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




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



 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.9927252E+02  (-0.9893536E+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  =      1080.95301211
  -Hartree energ DENC   =     -2872.12358123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10039118
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01433787
  eigenvalues    EBANDS =      -738.36831392
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -96.69933600 eV

  energy without entropy =      -96.71367387  energy(sigma->0) =      -96.70411529


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.4537682E+01  (-0.4528466E+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  =      1080.95301211
  -Hartree energ DENC   =     -2872.12358123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10039118
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01835774
  eigenvalues    EBANDS =      -742.91001538
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -101.23701759 eV

  energy without entropy =     -101.25537533  energy(sigma->0) =     -101.24313684


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.8984040E-01  (-0.8980164E-01)
 number of electron      49.9999976 magnetization 
 augmentation part        2.6991773 magnetization 

 Broyden mixing:
  rms(total) = 0.22704E+01    rms(broyden)= 0.22695E+01
  rms(prec ) = 0.27734E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -2872.12358123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.10039118
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01804444
  eigenvalues    EBANDS =      -742.99954248
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -101.32685799 eV

  energy without entropy =     -101.34490243  energy(sigma->0) =     -101.33287280


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




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



 eigenvalue-minimisations  :   709
 total energy-change (2. order) : 0.8659688E+01  (-0.3085803E+01)
 number of electron      49.9999979 magnetization 
 augmentation part        2.1315006 magnetization 

 Broyden mixing:
  rms(total) = 0.11910E+01    rms(broyden)= 0.11906E+01
  rms(prec ) = 0.13233E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -2974.14955817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.92856748
  PAW double counting   =      3158.63886454    -3097.03103801
  entropy T*S    EENTRO =         0.01681178
  eigenvalues    EBANDS =      -637.65898084
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -92.66716992 eV

  energy without entropy =      -92.68398170  energy(sigma->0) =      -92.67277385


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.8666424E+00  (-0.1724587E+00)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0448345 magnetization 

 Broyden mixing:
  rms(total) = 0.47978E+00    rms(broyden)= 0.47972E+00
  rms(prec ) = 0.58385E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2769
  1.1151  1.4387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3000.70745162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.11168911
  PAW double counting   =      4880.95858297    -4819.47781558
  entropy T*S    EENTRO =         0.01503875
  eigenvalues    EBANDS =      -612.28873443
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.80052750 eV

  energy without entropy =      -91.81556625  energy(sigma->0) =      -91.80554041


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.3771961E+00  (-0.5442686E-01)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0640577 magnetization 

 Broyden mixing:
  rms(total) = 0.16298E+00    rms(broyden)= 0.16297E+00
  rms(prec ) = 0.22255E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4729
  2.1951  1.1118  1.1118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3016.35998056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.41017546
  PAW double counting   =      5651.82408300    -5590.35419002
  entropy T*S    EENTRO =         0.01393332
  eigenvalues    EBANDS =      -597.54551593
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.42333142 eV

  energy without entropy =      -91.43726474  energy(sigma->0) =      -91.42797586


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.8292958E-01  (-0.1310937E-01)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0662481 magnetization 

 Broyden mixing:
  rms(total) = 0.42331E-01    rms(broyden)= 0.42309E-01
  rms(prec ) = 0.86058E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5849
  2.4474  1.0974  1.0974  1.6976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3032.21095835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41438693
  PAW double counting   =      5954.87504717    -5893.45826313
  entropy T*S    EENTRO =         0.01390138
  eigenvalues    EBANDS =      -582.56267915
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.34040184 eV

  energy without entropy =      -91.35430321  energy(sigma->0) =      -91.34503563


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




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



 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.8996264E-02  (-0.4618572E-02)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0555075 magnetization 

 Broyden mixing:
  rms(total) = 0.30523E-01    rms(broyden)= 0.30511E-01
  rms(prec ) = 0.53640E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6573
  2.5014  2.5014  0.9542  1.1648  1.1648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3042.29761387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.80807368
  PAW double counting   =      5968.38025662    -5906.97849330
  entropy T*S    EENTRO =         0.01420766
  eigenvalues    EBANDS =      -572.84599967
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33140557 eV

  energy without entropy =      -91.34561323  energy(sigma->0) =      -91.33614146


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




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



 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.4644110E-02  (-0.1389632E-02)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0632241 magnetization 

 Broyden mixing:
  rms(total) = 0.15295E-01    rms(broyden)= 0.15286E-01
  rms(prec ) = 0.30441E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6748
  2.8226  1.9827  1.9827  0.9488  1.1560  1.1560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3043.47246263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.70489005
  PAW double counting   =      5882.62281650    -5821.17202414
  entropy T*S    EENTRO =         0.01415174
  eigenvalues    EBANDS =      -571.62158451
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33604968 eV

  energy without entropy =      -91.35020142  energy(sigma->0) =      -91.34076693


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




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



 eigenvalue-minimisations  :   636
 total energy-change (2. order) :-0.2893229E-02  (-0.3054589E-03)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0634032 magnetization 

 Broyden mixing:
  rms(total) = 0.11495E-01    rms(broyden)= 0.11495E-01
  rms(prec ) = 0.19606E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7866
  3.6437  2.5452  2.0302  0.9716  1.0153  1.1502  1.1502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3046.54410214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.80974574
  PAW double counting   =      5903.90131719    -5842.44873718
  entropy T*S    EENTRO =         0.01410865
  eigenvalues    EBANDS =      -568.65943849
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.33894291 eV

  energy without entropy =      -91.35305157  energy(sigma->0) =      -91.34364580


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.3819083E-02  (-0.1739556E-03)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0604971 magnetization 

 Broyden mixing:
  rms(total) = 0.43924E-02    rms(broyden)= 0.43880E-02
  rms(prec ) = 0.88034E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8717
  4.4365  2.5289  2.2317  1.4666  0.9578  1.0414  1.1552  1.1552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3048.20002237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82830986
  PAW double counting   =      5905.69157644    -5844.24088678
  entropy T*S    EENTRO =         0.01415724
  eigenvalues    EBANDS =      -567.02405968
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.34276200 eV

  energy without entropy =      -91.35691923  energy(sigma->0) =      -91.34748107


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




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



 eigenvalue-minimisations  :   669
 total energy-change (2. order) :-0.3395059E-02  (-0.5660321E-04)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0604262 magnetization 

 Broyden mixing:
  rms(total) = 0.31562E-02    rms(broyden)= 0.31545E-02
  rms(prec ) = 0.52868E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9399
  5.5850  2.6801  2.3667  1.6061  0.9172  1.0754  1.0754  1.0767  1.0767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3048.75901085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.83237518
  PAW double counting   =      5911.14402321    -5849.69360612
  entropy T*S    EENTRO =         0.01419507
  eigenvalues    EBANDS =      -566.47229685
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.34615705 eV

  energy without entropy =      -91.36035213  energy(sigma->0) =      -91.35088875


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.1514730E-02  (-0.1443914E-04)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0599385 magnetization 

 Broyden mixing:
  rms(total) = 0.33520E-02    rms(broyden)= 0.33516E-02
  rms(prec ) = 0.46689E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9903
  6.1814  2.7499  2.2561  2.0704  1.2219  1.2219  0.9578  0.9578  1.1430  1.1430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3048.97405825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.83710389
  PAW double counting   =      5912.48434624    -5851.03574134
  entropy T*S    EENTRO =         0.01417881
  eigenvalues    EBANDS =      -566.26166445
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.34767178 eV

  energy without entropy =      -91.36185059  energy(sigma->0) =      -91.35239805


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




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



 eigenvalue-minimisations  :   644
 total energy-change (2. order) :-0.1314051E-02  (-0.3523453E-04)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0611765 magnetization 

 Broyden mixing:
  rms(total) = 0.20356E-02    rms(broyden)= 0.20333E-02
  rms(prec ) = 0.27803E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0117
  6.9034  3.2338  2.5275  1.9846  1.1556  1.1556  1.2116  0.9566  0.9566  1.0216
  1.0216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3048.77939820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82091777
  PAW double counting   =      5904.39391663    -5842.94218998
  entropy T*S    EENTRO =         0.01414668
  eigenvalues    EBANDS =      -566.44454205
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.34898584 eV

  energy without entropy =      -91.36313252  energy(sigma->0) =      -91.35370140


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




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



 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.2454415E-03  (-0.4286303E-05)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0610476 magnetization 

 Broyden mixing:
  rms(total) = 0.12689E-02    rms(broyden)= 0.12687E-02
  rms(prec ) = 0.16747E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9781
  7.0456  3.3136  2.5376  2.1614  1.4675  1.1170  1.1170  1.1317  1.1317  0.9265
  0.9265  0.8613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3048.81667309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82292477
  PAW double counting   =      5906.31247461    -5844.86159951
  entropy T*S    EENTRO =         0.01416629
  eigenvalues    EBANDS =      -566.40868766
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.34923128 eV

  energy without entropy =      -91.36339757  energy(sigma->0) =      -91.35395337


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




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



 eigenvalue-minimisations  :   620
 total energy-change (2. order) :-0.2478381E-03  (-0.5553602E-05)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0610129 magnetization 

 Broyden mixing:
  rms(total) = 0.11802E-02    rms(broyden)= 0.11795E-02
  rms(prec ) = 0.14869E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0205
  7.3069  4.0579  2.4950  2.4950  1.8185  1.1373  1.1373  1.0615  1.0615  0.9154
  0.9154  0.9322  0.9322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3048.77356779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82089771
  PAW double counting   =      5905.91546562    -5844.46430893
  entropy T*S    EENTRO =         0.01417735
  eigenvalues    EBANDS =      -566.45030638
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.34947911 eV

  energy without entropy =      -91.36365647  energy(sigma->0) =      -91.35420490


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




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



 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8425658E-04  (-0.9197088E-06)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0608735 magnetization 

 Broyden mixing:
  rms(total) = 0.56366E-03    rms(broyden)= 0.56356E-03
  rms(prec ) = 0.72690E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0213
  7.6093  4.3140  2.7104  2.4117  1.9174  1.0391  1.0391  1.1586  1.1586  1.0702
  1.0702  0.9285  0.9357  0.9357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3048.77754187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82156971
  PAW double counting   =      5906.57795622    -5845.12717871
  entropy T*S    EENTRO =         0.01417099
  eigenvalues    EBANDS =      -566.44670302
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.34956337 eV

  energy without entropy =      -91.36373436  energy(sigma->0) =      -91.35428704


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




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



 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3486270E-04  (-0.1528658E-05)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0607473 magnetization 

 Broyden mixing:
  rms(total) = 0.31032E-03    rms(broyden)= 0.30954E-03
  rms(prec ) = 0.41527E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0190
  7.7369  4.5964  2.6622  2.6200  1.6949  1.6949  0.9803  0.9803  1.1770  1.1770
  1.1232  1.1232  0.9191  0.9191  0.8808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3048.79071412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82253856
  PAW double counting   =      5906.98660717    -5845.53604178
  entropy T*S    EENTRO =         0.01416457
  eigenvalues    EBANDS =      -566.43431595
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.34959823 eV

  energy without entropy =      -91.36376281  energy(sigma->0) =      -91.35431976


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




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



 eigenvalue-minimisations  :   450
 total energy-change (2. order) :-0.2088137E-04  (-0.3040909E-06)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0607551 magnetization 

 Broyden mixing:
  rms(total) = 0.22872E-03    rms(broyden)= 0.22869E-03
  rms(prec ) = 0.29372E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0379
  7.9074  4.8892  2.8592  2.6801  2.1013  1.8654  1.0110  1.0110  1.1829  1.1829
  1.1045  1.1045  0.9279  0.9279  0.9254  0.9254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3048.78525140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82219601
  PAW double counting   =      5907.04592047    -5845.59531681
  entropy T*S    EENTRO =         0.01416669
  eigenvalues    EBANDS =      -566.43949738
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.34961912 eV

  energy without entropy =      -91.36378580  energy(sigma->0) =      -91.35434134


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




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



 eigenvalue-minimisations  :   442
 total energy-change (2. order) :-0.5919276E-05  (-0.1704055E-06)
 number of electron      49.9999979 magnetization 
 augmentation part        2.0607551 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1080.95301211
  -Hartree energ DENC   =     -3048.78738960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82235139
  PAW double counting   =      5907.17224803    -5845.72167060
  entropy T*S    EENTRO =         0.01416913
  eigenvalues    EBANDS =      -566.43749670
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.34962503 eV

  energy without entropy =      -91.36379417  energy(sigma->0) =      -91.35434808


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




 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 -79.6883       2 -79.6971       3 -79.7362       4 -79.7208       5 -93.1401
       6 -93.1281       7 -93.1624       8 -93.1265       9 -39.6948      10 -39.6649
      11 -39.6906      12 -39.6368      13 -39.7134      14 -39.7066      15 -40.3579
      16 -39.6757      17 -39.6515      18 -40.3675
 
 
 
 E-fermi :  -5.7222     XC(G=0):  -2.5950     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3241      2.00000
      2     -23.7991      2.00000
      3     -23.7887      2.00000
      4     -23.2428      2.00000
      5     -14.2770      2.00000
      6     -13.0472      2.00000
      7     -13.0369      2.00000
      8     -11.0452      2.00000
      9     -10.2961      2.00000
     10      -9.6783      2.00000
     11      -9.4190      2.00000
     12      -9.1975      2.00000
     13      -9.1411      2.00000
     14      -8.9625      2.00000
     15      -8.7983      2.00000
     16      -8.4822      2.00000
     17      -8.1219      2.00000
     18      -7.6977      2.00000
     19      -7.6007      2.00000
     20      -7.1494      2.00000
     21      -6.9649      2.00000
     22      -6.8338      2.00000
     23      -6.2371      2.00165
     24      -6.1780      2.00587
     25      -5.8853      1.98785
     26       0.1884      0.00000
     27       0.4035      0.00000
     28       0.4973      0.00000
     29       0.6123      0.00000
     30       0.7629      0.00000
     31       1.3067      0.00000
     32       1.4042      0.00000
     33       1.4971      0.00000
     34       1.5356      0.00000
     35       1.7737      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3245      2.00000
      2     -23.7995      2.00000
      3     -23.7893      2.00000
      4     -23.2433      2.00000
      5     -14.2772      2.00000
      6     -13.0476      2.00000
      7     -13.0371      2.00000
      8     -11.0457      2.00000
      9     -10.2944      2.00000
     10      -9.6803      2.00000
     11      -9.4187      2.00000
     12      -9.1987      2.00000
     13      -9.1419      2.00000
     14      -8.9630      2.00000
     15      -8.7983      2.00000
     16      -8.4827      2.00000
     17      -8.1224      2.00000
     18      -7.6984      2.00000
     19      -7.6017      2.00000
     20      -7.1507      2.00000
     21      -6.9659      2.00000
     22      -6.8349      2.00000
     23      -6.2334      2.00179
     24      -6.1784      2.00582
     25      -5.8926      2.00440
     26       0.3201      0.00000
     27       0.3425      0.00000
     28       0.6117      0.00000
     29       0.6730      0.00000
     30       0.7242      0.00000
     31       0.9381      0.00000
     32       1.4380      0.00000
     33       1.4580      0.00000
     34       1.6744      0.00000
     35       1.7275      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3245      2.00000
      2     -23.7996      2.00000
      3     -23.7892      2.00000
      4     -23.2432      2.00000
      5     -14.2766      2.00000
      6     -13.0493      2.00000
      7     -13.0372      2.00000
      8     -11.0442      2.00000
      9     -10.2732      2.00000
     10      -9.6561      2.00000
     11      -9.4929      2.00000
     12      -9.2760      2.00000
     13      -9.1460      2.00000
     14      -8.9020      2.00000
     15      -8.7141      2.00000
     16      -8.4826      2.00000
     17      -8.1527      2.00000
     18      -7.6954      2.00000
     19      -7.6012      2.00000
     20      -7.1515      2.00000
     21      -6.9649      2.00000
     22      -6.8480      2.00000
     23      -6.2361      2.00169
     24      -6.1821      2.00541
     25      -5.8815      1.97839
     26       0.2696      0.00000
     27       0.4765      0.00000
     28       0.5252      0.00000
     29       0.6628      0.00000
     30       0.9409      0.00000
     31       1.1097      0.00000
     32       1.2776      0.00000
     33       1.3437      0.00000
     34       1.5801      0.00000
     35       1.6849      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3245      2.00000
      2     -23.7995      2.00000
      3     -23.7893      2.00000
      4     -23.2432      2.00000
      5     -14.2772      2.00000
      6     -13.0475      2.00000
      7     -13.0371      2.00000
      8     -11.0457      2.00000
      9     -10.2961      2.00000
     10      -9.6787      2.00000
     11      -9.4193      2.00000
     12      -9.1980      2.00000
     13      -9.1421      2.00000
     14      -8.9632      2.00000
     15      -8.7985      2.00000
     16      -8.4818      2.00000
     17      -8.1230      2.00000
     18      -7.6983      2.00000
     19      -7.6016      2.00000
     20      -7.1508      2.00000
     21      -6.9644      2.00000
     22      -6.8347      2.00000
     23      -6.2375      2.00163
     24      -6.1797      2.00567
     25      -5.8872      1.99238
     26       0.3174      0.00000
     27       0.4265      0.00000
     28       0.4885      0.00000
     29       0.6651      0.00000
     30       0.7519      0.00000
     31       0.8671      0.00000
     32       1.3054      0.00000
     33       1.6434      0.00000
     34       1.6658      0.00000
     35       1.7498      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3244      2.00000
      2     -23.7996      2.00000
      3     -23.7892      2.00000
      4     -23.2432      2.00000
      5     -14.2766      2.00000
      6     -13.0495      2.00000
      7     -13.0372      2.00000
      8     -11.0442      2.00000
      9     -10.2713      2.00000
     10      -9.6578      2.00000
     11      -9.4922      2.00000
     12      -9.2761      2.00000
     13      -9.1466      2.00000
     14      -8.9020      2.00000
     15      -8.7137      2.00000
     16      -8.4827      2.00000
     17      -8.1526      2.00000
     18      -7.6954      2.00000
     19      -7.6012      2.00000
     20      -7.1516      2.00000
     21      -6.9651      2.00000
     22      -6.8481      2.00000
     23      -6.2323      2.00184
     24      -6.1814      2.00548
     25      -5.8881      1.99457
     26       0.3448      0.00000
     27       0.5379      0.00000
     28       0.5925      0.00000
     29       0.6752      0.00000
     30       0.9189      0.00000
     31       1.0521      0.00000
     32       1.2277      0.00000
     33       1.3652      0.00000
     34       1.4760      0.00000
     35       1.5215      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.3245      2.00000
      2     -23.7995      2.00000
      3     -23.7892      2.00000
      4     -23.2432      2.00000
      5     -14.2766      2.00000
      6     -13.0494      2.00000
      7     -13.0371      2.00000
      8     -11.0443      2.00000
      9     -10.2729      2.00000
     10      -9.6561      2.00000
     11      -9.4928      2.00000
     12      -9.2759      2.00000
     13      -9.1466      2.00000
     14      -8.9021      2.00000
     15      -8.7140      2.00000
     16      -8.4817      2.00000
     17      -8.1532      2.00000
     18      -7.6955      2.00000
     19      -7.6012      2.00000
     20      -7.1516      2.00000
     21      -6.9637      2.00000
     22      -6.8477      2.00000
     23      -6.2358      2.00170
     24      -6.1830      2.00531
     25      -5.8826      1.98115
     26       0.3833      0.00000
     27       0.4268      0.00000
     28       0.5757      0.00000
     29       0.7083      0.00000
     30       0.9121      0.00000
     31       1.0321      0.00000
     32       1.2221      0.00000
     33       1.3370      0.00000
     34       1.5054      0.00000
     35       1.7063      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3245      2.00000
      2     -23.7994      2.00000
      3     -23.7892      2.00000
      4     -23.2433      2.00000
      5     -14.2772      2.00000
      6     -13.0476      2.00000
      7     -13.0371      2.00000
      8     -11.0458      2.00000
      9     -10.2942      2.00000
     10      -9.6802      2.00000
     11      -9.4187      2.00000
     12      -9.1986      2.00000
     13      -9.1425      2.00000
     14      -8.9632      2.00000
     15      -8.7982      2.00000
     16      -8.4818      2.00000
     17      -8.1229      2.00000
     18      -7.6984      2.00000
     19      -7.6017      2.00000
     20      -7.1511      2.00000
     21      -6.9649      2.00000
     22      -6.8345      2.00000
     23      -6.2332      2.00181
     24      -6.1792      2.00573
     25      -5.8938      2.00700
     26       0.3248      0.00000
     27       0.3866      0.00000
     28       0.5576      0.00000
     29       0.6930      0.00000
     30       0.8630      0.00000
     31       1.0429      0.00000
     32       1.2014      0.00000
     33       1.4381      0.00000
     34       1.5887      0.00000
     35       1.7942      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.3241      2.00000
      2     -23.7991      2.00000
      3     -23.7888      2.00000
      4     -23.2429      2.00000
      5     -14.2765      2.00000
      6     -13.0493      2.00000
      7     -13.0370      2.00000
      8     -11.0437      2.00000
      9     -10.2708      2.00000
     10      -9.6575      2.00000
     11      -9.4918      2.00000
     12      -9.2757      2.00000
     13      -9.1469      2.00000
     14      -8.9017      2.00000
     15      -8.7134      2.00000
     16      -8.4814      2.00000
     17      -8.1529      2.00000
     18      -7.6949      2.00000
     19      -7.6008      2.00000
     20      -7.1513      2.00000
     21      -6.9637      2.00000
     22      -6.8470      2.00000
     23      -6.2313      2.00188
     24      -6.1820      2.00541
     25      -5.8886      1.99555
     26       0.3852      0.00000
     27       0.5180      0.00000
     28       0.5639      0.00000
     29       0.6886      0.00000
     30       1.0004      0.00000
     31       1.1605      0.00000
     32       1.2139      0.00000
     33       1.3565      0.00000
     34       1.5203      0.00000
     35       1.6306      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
 13.680 -16.761  -0.043  -0.020   0.002   0.054   0.026  -0.003
-16.761  20.567   0.054   0.026  -0.003  -0.068  -0.033   0.004
 -0.043   0.054 -10.248   0.013  -0.037  12.659  -0.017   0.049
 -0.020   0.026   0.013 -10.255   0.065  -0.017  12.668  -0.087
  0.002  -0.003  -0.037   0.065 -10.342   0.049  -0.087  12.784
  0.054  -0.068  12.659  -0.017   0.049 -15.557   0.023  -0.066
  0.026  -0.033  -0.017  12.668  -0.087   0.023 -15.568   0.118
 -0.003   0.004   0.049  -0.087  12.784  -0.066   0.118 -15.725
 total augmentation occupancy for first ion, spin component:           1
  3.013   0.575   0.150   0.069  -0.008   0.061   0.028  -0.003
  0.575   0.140   0.139   0.066  -0.008   0.028   0.013  -0.002
  0.150   0.139   2.266  -0.029   0.073   0.279  -0.018   0.050
  0.069   0.066  -0.029   2.300  -0.126  -0.018   0.293  -0.089
 -0.008  -0.008   0.073  -0.126   2.457   0.050  -0.089   0.409
  0.061   0.028   0.279  -0.018   0.050   0.039  -0.005   0.014
  0.028   0.013  -0.018   0.293  -0.089  -0.005   0.043  -0.025
 -0.003  -0.002   0.050  -0.089   0.409   0.014  -0.025   0.076


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     7.53306     7.53306     7.53306
  Ewald      79.86631  1260.56892  -259.48435   -79.60207   -61.56442  -726.98731
  Hartree   788.92493  1708.39972   551.45723   -58.57103   -41.21511  -470.53392
  E(xc)    -204.64161  -204.04094  -204.71591    -0.05639    -0.09363    -0.63412
  Local   -1449.51695 -3529.09849  -877.10344   137.13481    99.24373  1172.86277
  n-local    15.36435    14.45198    14.93659     0.01202     0.21672     0.70041
  augment     7.61467     6.97000     7.89629     0.05025     0.06465     0.78880
  Kinetic   752.08838   732.63927   756.44302     1.00529     3.25608    23.59252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.7668617     -2.5764913     -3.0375110     -0.0271254     -0.0919701     -0.2108586
  in kB       -4.4330031     -4.1279960     -4.8666312     -0.0434597     -0.1473524     -0.3378328
  external PRESSURE =      -4.4758768 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
 -----------------------------------------------------------------------------------------------
   -.354E+02 0.190E+03 0.585E+02   0.363E+02 -.207E+03 -.668E+02   -.965E+00 0.174E+02 0.835E+01   0.469E-04 -.125E-04 0.645E-04
   -.118E+03 -.406E+02 0.167E+03   0.120E+03 0.414E+02 -.185E+03   -.193E+01 -.870E+00 0.183E+02   0.230E-03 0.202E-03 -.303E-03
   0.716E+02 0.532E+02 -.190E+03   -.667E+02 -.577E+02 0.208E+03   -.496E+01 0.448E+01 -.183E+02   -.892E-04 -.117E-04 0.379E-03
   0.963E+02 -.157E+03 0.211E+02   -.109E+03 0.168E+03 -.299E+02   0.132E+02 -.107E+02 0.876E+01   0.109E-03 0.346E-04 0.877E-04
   0.113E+03 0.141E+03 -.261E+02   -.116E+03 -.143E+03 0.262E+02   0.263E+01 0.223E+01 -.484E-01   0.166E-03 0.183E-03 0.104E-03
   -.169E+03 0.767E+02 0.415E+02   0.172E+03 -.777E+02 -.413E+02   -.324E+01 0.109E+01 -.196E+00   -.213E-03 0.371E-04 -.487E-05
   0.112E+03 -.880E+02 -.131E+03   -.113E+03 0.897E+02 0.133E+03   0.170E+01 -.179E+01 -.199E+01   0.827E-04 -.254E-03 0.132E-03
   -.811E+02 -.152E+03 0.589E+02   0.828E+02 0.155E+03 -.595E+02   -.173E+01 -.290E+01 0.507E+00   0.685E-04 -.105E-03 -.671E-04
   0.828E+01 0.401E+02 -.328E+02   -.818E+01 -.426E+02 0.349E+02   -.875E-01 0.247E+01 -.206E+01   -.229E-04 -.238E-04 0.278E-04
   0.460E+02 0.169E+02 0.248E+02   -.485E+02 -.171E+02 -.268E+02   0.251E+01 0.164E+00 0.193E+01   -.155E-04 0.334E-05 0.206E-04
   -.300E+02 0.252E+02 0.396E+02   0.312E+02 -.266E+02 -.422E+02   -.120E+01 0.144E+01 0.262E+01   0.154E-04 -.337E-05 -.462E-04
   -.460E+02 0.708E+01 -.282E+02   0.481E+02 -.694E+01 0.306E+02   -.208E+01 -.161E+00 -.235E+01   0.205E-04 0.247E-04 0.271E-04
   0.515E+02 -.143E+02 -.857E+01   -.547E+02 0.148E+02 0.828E+01   0.314E+01 -.477E+00 0.309E+00   -.228E-04 -.184E-04 0.522E-04
   -.507E+01 -.248E+02 -.485E+02   0.623E+01 0.261E+02 0.512E+02   -.118E+01 -.129E+01 -.267E+01   0.552E-05 0.915E-05 0.438E-04
   0.535E+01 -.126E+02 0.288E+02   -.432E+01 0.143E+02 -.332E+02   -.108E+01 -.170E+01 0.457E+01   0.329E-04 -.795E-06 0.418E-04
   0.711E+00 -.320E+02 0.430E+02   -.137E+01 0.337E+02 -.457E+02   0.677E+00 -.172E+01 0.265E+01   0.285E-04 0.277E-04 -.361E-04
   -.399E+02 -.319E+02 -.194E+02   0.422E+02 0.333E+02 0.211E+02   -.219E+01 -.137E+01 -.179E+01   -.513E-05 0.131E-05 -.901E-06
   0.161E+02 -.422E+01 -.128E+02   -.172E+02 0.256E+01 0.173E+02   0.110E+01 0.174E+01 -.456E+01   0.454E-04 0.267E-04 -.797E-05
 -----------------------------------------------------------------------------------------------
   -.430E+01 -.805E+01 -.141E+02   0.711E-13 -.360E-13 -.135E-12   0.429E+01 0.802E+01 0.141E+02   0.483E-03 0.120E-03 0.515E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72438      2.12732      4.94616        -0.050665     -0.033998      0.027928
      5.59869      4.51642      4.02159         0.023206     -0.041051     -0.021017
      3.29013      3.55012      6.74620        -0.016520      0.056827      0.062501
      3.68085      5.85231      5.38571         0.012878      0.003923     -0.025421
      3.36189      2.16284      5.86504         0.015850     -0.025527     -0.022275
      6.03039      2.98860      4.45078         0.031996      0.061393     -0.026325
      2.96611      5.16290      6.69322        -0.001212     -0.039442      0.003586
      5.06640      5.99058      4.51104         0.012211      0.024223     -0.019972
      3.40119      1.02510      6.81623         0.012620     -0.014238      0.018187
      2.18340      2.09030      4.96062        -0.025907     -0.013764     -0.029641
      6.58799      2.32146      3.24787        -0.003708     -0.006971      0.016314
      7.01861      3.06604      5.56478         0.011934     -0.019196     -0.007010
      1.50278      5.38293      6.55388        -0.014051     -0.005233      0.019525
      3.51325      5.76757      7.93732        -0.015767     -0.020108      0.010397
      3.23609      8.78042      4.13222        -0.040042      0.012598      0.121290
      4.75932      6.78274      3.29530         0.023176     -0.018952      0.005069
      6.10720      6.63658      5.36078         0.017564      0.001440     -0.011514
      3.07219      8.52096      4.82182         0.006437      0.078077     -0.121621
 -----------------------------------------------------------------------------------
    total drift:                               -0.016160     -0.030222     -0.008395


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -91.3496250347 eV

  energy  without entropy=      -91.3637941660  energy(sigma->0) =      -91.35434808
 


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




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



volume of typ            1:     0.7 %

volume of typ            2:     2.3 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.236   2.975   0.005   4.216
    2        1.236   2.975   0.005   4.215
    3        1.236   2.972   0.005   4.214
    4        1.236   2.975   0.005   4.216
    5        0.673   0.957   0.305   1.935
    6        0.672   0.957   0.307   1.935
    7        0.673   0.957   0.306   1.936
    8        0.673   0.957   0.306   1.936
    9        0.153   0.001   0.000   0.153
   10        0.152   0.001   0.000   0.153
   11        0.152   0.001   0.000   0.153
   12        0.152   0.001   0.000   0.153
   13        0.152   0.001   0.000   0.153
   14        0.152   0.001   0.000   0.153
   15        0.156   0.001   0.000   0.158
   16        0.153   0.001   0.000   0.153
   17        0.152   0.001   0.000   0.153
   18        0.156   0.001   0.000   0.157
--------------------------------------------------
tot           9.17   15.73    1.24   26.14
 

 total amount of memory used by VASP MPI-rank0   218267. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1517. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      157.855
                            User time (sec):      157.016
                          System time (sec):        0.840
                         Elapsed time (sec):      157.991
  
                   Maximum memory used (kb):      888396.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       169907
                          Major page faults:            0
                 Voluntary context switches:         1988