./iterations/neb0_image02_iter216_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.30  06:34:35
 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  0.461  0.258  0.491-   6 1.64   5 1.64
   2  0.529  0.489  0.368-   6 1.64   8 1.65
   3  0.316  0.359  0.696-   5 1.64   7 1.65
   4  0.265  0.612  0.603-  18 0.96   7 1.65
   5  0.328  0.240  0.584-   9 1.49  10 1.49   1 1.64   3 1.64
   6  0.584  0.347  0.429-  11 1.48  12 1.49   1 1.64   2 1.64
   7  0.248  0.505  0.729-  13 1.48  14 1.49   3 1.65   4 1.65
   8  0.556  0.651  0.360-  15 1.49  16 1.49  17 1.50   2 1.65
   9  0.341  0.110  0.656-   5 1.49
  10  0.208  0.241  0.495-   5 1.49
  11  0.644  0.268  0.319-   6 1.48
  12  0.683  0.376  0.537-   6 1.49
  13  0.101  0.490  0.744-   7 1.48
  14  0.315  0.554  0.852-   7 1.49
  15  0.430  0.716  0.315-   8 1.49
  16  0.666  0.681  0.263-   8 1.49
  17  0.593  0.705  0.495-   8 1.50
  18  0.340  0.671  0.597-   4 0.96
 
  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)
     0.461346490  0.258052590  0.490834150
     0.529432470  0.488605910  0.368330440
     0.315980640  0.358935700  0.695685520
     0.264904190  0.611733990  0.602845690
     0.327713020  0.239636040  0.583772330
     0.584486970  0.346526540  0.429119880
     0.248083030  0.505488590  0.728574040
     0.556244170  0.650937800  0.359650770
     0.340764630  0.110252200  0.655751940
     0.208380080  0.241437070  0.494611160
     0.644238180  0.267647570  0.318539580
     0.683464120  0.375923130  0.536659230
     0.101414800  0.489703320  0.744323560
     0.314908830  0.554369950  0.852306900
     0.429992990  0.716105380  0.315269000
     0.665583780  0.681216120  0.262882570
     0.592971470  0.704515660  0.494720280
     0.340176320  0.671430410  0.597181030

  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) 
   0.46134649  0.25805259  0.49083415
   0.52943247  0.48860591  0.36833044
   0.31598064  0.35893570  0.69568552
   0.26490419  0.61173399  0.60284569
   0.32771302  0.23963604  0.58377233
   0.58448697  0.34652654  0.42911988
   0.24808303  0.50548859  0.72857404
   0.55624417  0.65093780  0.35965077
   0.34076463  0.11025220  0.65575194
   0.20838008  0.24143707  0.49461116
   0.64423818  0.26764757  0.31853958
   0.68346412  0.37592313  0.53665923
   0.10141480  0.48970332  0.74432356
   0.31490883  0.55436995  0.85230690
   0.42999299  0.71610538  0.31526900
   0.66558378  0.68121612  0.26288257
   0.59297147  0.70451566  0.49472028
   0.34017632  0.67143041  0.59718103
 
 position of ions in cartesian coordinates  (Angst):
   4.61346490  2.58052590  4.90834150
   5.29432470  4.88605910  3.68330440
   3.15980640  3.58935700  6.95685520
   2.64904190  6.11733990  6.02845690
   3.27713020  2.39636040  5.83772330
   5.84486970  3.46526540  4.29119880
   2.48083030  5.05488590  7.28574040
   5.56244170  6.50937800  3.59650770
   3.40764630  1.10252200  6.55751940
   2.08380080  2.41437070  4.94611160
   6.44238180  2.67647570  3.18539580
   6.83464120  3.75923130  5.36659230
   1.01414800  4.89703320  7.44323560
   3.14908830  5.54369950  8.52306900
   4.29992990  7.16105380  3.15269000
   6.65583780  6.81216120  2.62882570
   5.92971470  7.04515660  4.94720280
   3.40176320  6.71430410  5.97181030
 


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


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

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

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

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

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


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

   base      :      30000. kBytes
   nonlr-proj:       1520. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =100   NGY  =100   NGZ  =100)
  gives a total of  35937 points

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


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


 Maximum index for non-local projection operator         1350
 Maximum index for augmentation-charges         4064 (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) : 0.3669019E+03  (-0.1429867E+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  =       853.13365826
  -Hartree energ DENC   =     -2647.16158250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.84534242
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00348763
  eigenvalues    EBANDS =      -271.64377631
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       366.90194750 eV

  energy without entropy =      366.89845986  energy(sigma->0) =      366.90078495


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




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



 eigenvalue-minimisations  :   861
 total energy-change (2. order) :-0.3648376E+03  (-0.3527644E+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  =       853.13365826
  -Hartree energ DENC   =     -2647.16158250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.84534242
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00165497
  eigenvalues    EBANDS =      -636.47955534
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.06433580 eV

  energy without entropy =        2.06268083  energy(sigma->0) =        2.06378415


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




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



 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.9773581E+02  (-0.9740362E+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  =       853.13365826
  -Hartree energ DENC   =     -2647.16158250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.84534242
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02056911
  eigenvalues    EBANDS =      -734.23428119
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.67147592 eV

  energy without entropy =      -95.69204502  energy(sigma->0) =      -95.67833229


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4586088E+01  (-0.4575766E+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  =       853.13365826
  -Hartree energ DENC   =     -2647.16158250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.84534242
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02751977
  eigenvalues    EBANDS =      -738.82731954
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.25756360 eV

  energy without entropy =     -100.28508337  energy(sigma->0) =     -100.26673686


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.8978594E-01  (-0.8974787E-01)
 number of electron      50.0000067 magnetization 
 augmentation part        2.6743842 magnetization 

 Broyden mixing:
  rms(total) = 0.22248E+01    rms(broyden)= 0.22238E+01
  rms(prec ) = 0.27366E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2647.16158250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.84534242
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02717412
  eigenvalues    EBANDS =      -738.91675984
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.34734954 eV

  energy without entropy =     -100.37452367  energy(sigma->0) =     -100.35640758


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.8669870E+01  (-0.3100687E+01)
 number of electron      50.0000056 magnetization 
 augmentation part        2.1117070 magnetization 

 Broyden mixing:
  rms(total) = 0.11727E+01    rms(broyden)= 0.11723E+01
  rms(prec ) = 0.13058E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1673
  1.1673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2750.47314507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.62932032
  PAW double counting   =      3107.27955228    -3045.69937794
  entropy T*S    EENTRO =         0.02316593
  eigenvalues    EBANDS =      -632.20580450
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.67747954 eV

  energy without entropy =      -91.70064547  energy(sigma->0) =      -91.68520151


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8202349E+00  (-0.1840302E+00)
 number of electron      50.0000055 magnetization 
 augmentation part        2.0232014 magnetization 

 Broyden mixing:
  rms(total) = 0.48433E+00    rms(broyden)= 0.48426E+00
  rms(prec ) = 0.59070E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2578
  1.1454  1.3701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2776.87277646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.73327893
  PAW double counting   =      4742.07234238    -4680.60533813
  entropy T*S    EENTRO =         0.02172726
  eigenvalues    EBANDS =      -606.97528807
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.85724465 eV

  energy without entropy =      -90.87897191  energy(sigma->0) =      -90.86448707


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.3811406E+00  (-0.5514394E-01)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0468020 magnetization 

 Broyden mixing:
  rms(total) = 0.16993E+00    rms(broyden)= 0.16991E+00
  rms(prec ) = 0.23084E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4675
  2.2030  1.0998  1.0998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2791.65721163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.95969740
  PAW double counting   =      5448.02010302    -5386.55396524
  entropy T*S    EENTRO =         0.02090484
  eigenvalues    EBANDS =      -593.03444194
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.47610409 eV

  energy without entropy =      -90.49700893  energy(sigma->0) =      -90.48307237


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8656718E-01  (-0.1377730E-01)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0502840 magnetization 

 Broyden mixing:
  rms(total) = 0.42876E-01    rms(broyden)= 0.42852E-01
  rms(prec ) = 0.85126E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5341
  2.3931  1.1064  1.1064  1.5305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2807.74021045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.00179898
  PAW double counting   =      5762.16699313    -5700.75713516
  entropy T*S    EENTRO =         0.02049949
  eigenvalues    EBANDS =      -577.85029235
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38953691 eV

  energy without entropy =      -90.41003640  energy(sigma->0) =      -90.39637008


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.5150253E-02  (-0.4935407E-02)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0393039 magnetization 

 Broyden mixing:
  rms(total) = 0.32930E-01    rms(broyden)= 0.32916E-01
  rms(prec ) = 0.54812E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5422
  2.2650  2.2650  0.9253  1.1279  1.1279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2816.61730412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.37876428
  PAW double counting   =      5799.99947264    -5738.60476034
  entropy T*S    EENTRO =         0.02014686
  eigenvalues    EBANDS =      -569.32951543
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38438666 eV

  energy without entropy =      -90.40453352  energy(sigma->0) =      -90.39110228


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




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



 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.3657852E-02  (-0.7998536E-03)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0425166 magnetization 

 Broyden mixing:
  rms(total) = 0.12211E-01    rms(broyden)= 0.12209E-01
  rms(prec ) = 0.31292E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5486
  2.6672  2.0042  1.0367  1.1525  1.2156  1.2156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2817.15898791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.30324085
  PAW double counting   =      5742.84252977    -5681.41214233
  entropy T*S    EENTRO =         0.02004021
  eigenvalues    EBANDS =      -568.75153455
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38804451 eV

  energy without entropy =      -90.40808472  energy(sigma->0) =      -90.39472458


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




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



 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.3025497E-02  (-0.6814849E-03)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0462293 magnetization 

 Broyden mixing:
  rms(total) = 0.13511E-01    rms(broyden)= 0.13502E-01
  rms(prec ) = 0.23844E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5133
  2.6288  2.6288  0.9662  1.1386  1.1386  1.0462  1.0462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2819.66935699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.38158630
  PAW double counting   =      5745.09901918    -5683.65761386
  entropy T*S    EENTRO =         0.01975566
  eigenvalues    EBANDS =      -566.33326975
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39107001 eV

  energy without entropy =      -90.41082567  energy(sigma->0) =      -90.39765523


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




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



 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2534457E-02  (-0.1904795E-03)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0442561 magnetization 

 Broyden mixing:
  rms(total) = 0.81454E-02    rms(broyden)= 0.81433E-02
  rms(prec ) = 0.15226E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6437
  3.3401  2.5307  2.0460  0.9300  1.0846  1.0846  1.0670  1.0670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2820.63869013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.37621391
  PAW double counting   =      5728.63900410    -5667.19550006
  entropy T*S    EENTRO =         0.01974790
  eigenvalues    EBANDS =      -565.36318963
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39360447 eV

  energy without entropy =      -90.41335236  energy(sigma->0) =      -90.40018710


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




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



 eigenvalue-minimisations  :   621
 total energy-change (2. order) :-0.3245961E-02  (-0.1403281E-03)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0429101 magnetization 

 Broyden mixing:
  rms(total) = 0.70460E-02    rms(broyden)= 0.70436E-02
  rms(prec ) = 0.10320E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6991
  4.2912  2.4333  2.4333  1.1554  1.1554  1.0612  0.8891  0.9368  0.9368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2822.16706776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41735001
  PAW double counting   =      5739.50772371    -5678.06428333
  entropy T*S    EENTRO =         0.01962083
  eigenvalues    EBANDS =      -563.87900334
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39685043 eV

  energy without entropy =      -90.41647126  energy(sigma->0) =      -90.40339070


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.1784369E-02  (-0.3140500E-04)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0421235 magnetization 

 Broyden mixing:
  rms(total) = 0.53126E-02    rms(broyden)= 0.53119E-02
  rms(prec ) = 0.76110E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7787
  5.1355  2.6670  2.3902  1.0624  1.0624  1.4265  1.0787  1.0787  0.9425  0.9425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2822.64380685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.42907342
  PAW double counting   =      5741.70544623    -5680.26402803
  entropy T*S    EENTRO =         0.01955757
  eigenvalues    EBANDS =      -563.41368658
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39863480 eV

  energy without entropy =      -90.41819236  energy(sigma->0) =      -90.40515398


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.1522959E-02  (-0.1109567E-03)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0445142 magnetization 

 Broyden mixing:
  rms(total) = 0.42132E-02    rms(broyden)= 0.42076E-02
  rms(prec ) = 0.57196E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8340
  5.8862  2.7986  2.5752  1.7663  1.0222  1.0222  1.1295  1.1295  0.9871  0.9871
  0.8697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2822.50154687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40928920
  PAW double counting   =      5734.48820625    -5673.04190961
  entropy T*S    EENTRO =         0.01955564
  eigenvalues    EBANDS =      -563.54256182
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40015775 eV

  energy without entropy =      -90.41971339  energy(sigma->0) =      -90.40667630


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




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



 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.6506440E-03  (-0.1562611E-04)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0441792 magnetization 

 Broyden mixing:
  rms(total) = 0.28002E-02    rms(broyden)= 0.27999E-02
  rms(prec ) = 0.35076E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8199
  6.1703  2.9054  2.3244  2.1399  1.0398  1.0398  1.1675  1.1675  1.0055  1.0055
  0.9367  0.9367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2822.59020375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41106020
  PAW double counting   =      5737.02763383    -5675.58289841
  entropy T*S    EENTRO =         0.01957811
  eigenvalues    EBANDS =      -563.45478783
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40080840 eV

  energy without entropy =      -90.42038651  energy(sigma->0) =      -90.40733444


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




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



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.3131705E-03  (-0.8250296E-05)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0440470 magnetization 

 Broyden mixing:
  rms(total) = 0.12046E-02    rms(broyden)= 0.12037E-02
  rms(prec ) = 0.16368E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9391
  7.0232  3.5354  2.5593  2.2610  1.5464  1.0610  1.0610  1.1574  1.1574  1.0277
  1.0277  0.8954  0.8954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2822.53024255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40686854
  PAW double counting   =      5737.64690947    -5676.20160291
  entropy T*S    EENTRO =         0.01955599
  eigenvalues    EBANDS =      -563.51141956
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40112157 eV

  energy without entropy =      -90.42067756  energy(sigma->0) =      -90.40764023


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




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



 eigenvalue-minimisations  :   655
 total energy-change (2. order) :-0.1820524E-03  (-0.5412850E-05)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0435138 magnetization 

 Broyden mixing:
  rms(total) = 0.75326E-03    rms(broyden)= 0.75190E-03
  rms(prec ) = 0.97632E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9161
  7.2735  3.9536  2.6097  2.2041  1.5552  1.0642  1.0642  1.1131  1.1131  1.1151
  1.1151  0.9688  0.8861  0.7890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2822.58869966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41050588
  PAW double counting   =      5740.50379508    -5679.05945133
  entropy T*S    EENTRO =         0.01955068
  eigenvalues    EBANDS =      -563.45581372
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40130362 eV

  energy without entropy =      -90.42085430  energy(sigma->0) =      -90.40782051


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




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



 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.3082389E-04  (-0.5248384E-06)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0435349 magnetization 

 Broyden mixing:
  rms(total) = 0.63419E-03    rms(broyden)= 0.63413E-03
  rms(prec ) = 0.80326E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9366
  7.4707  4.0059  2.4176  2.4176  1.9185  1.0810  1.0810  1.4594  1.1883  1.1883
  1.1260  1.1260  0.9052  0.8319  0.8319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2822.57672498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40984080
  PAW double counting   =      5739.86937821    -5678.42491547
  entropy T*S    EENTRO =         0.01956312
  eigenvalues    EBANDS =      -563.46728557
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40133445 eV

  energy without entropy =      -90.42089756  energy(sigma->0) =      -90.40785548


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




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



 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.5442566E-04  (-0.1222315E-05)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0436056 magnetization 

 Broyden mixing:
  rms(total) = 0.34636E-03    rms(broyden)= 0.34611E-03
  rms(prec ) = 0.44156E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9568
  7.6971  4.3911  2.7662  2.7662  2.1124  1.5642  1.0749  1.0749  1.0389  1.0389
  1.1116  1.1116  0.9114  0.9114  0.8999  0.8388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2822.55873566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40928606
  PAW double counting   =      5738.54535154    -5677.10074505
  entropy T*S    EENTRO =         0.01957313
  eigenvalues    EBANDS =      -563.48492834
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40138887 eV

  energy without entropy =      -90.42096200  energy(sigma->0) =      -90.40791325


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




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



 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.7241903E-05  (-0.4507029E-06)
 number of electron      50.0000057 magnetization 
 augmentation part        2.0436056 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       853.13365826
  -Hartree energ DENC   =     -2822.55427972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40907352
  PAW double counting   =      5738.53963223    -5677.09490943
  entropy T*S    EENTRO =         0.01956135
  eigenvalues    EBANDS =      -563.48928351
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40139611 eV

  energy without entropy =      -90.42095746  energy(sigma->0) =      -90.40791656


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




 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 -79.6977       2 -79.6970       3 -79.6243       4 -79.6457       5 -93.0849
       6 -93.1065       7 -92.9744       8 -92.8418       9 -39.6546      10 -39.6120
      11 -39.6349      12 -39.6388      13 -39.5753      14 -39.6362      15 -39.7763
      16 -39.8126      17 -39.8462      18 -44.0845
 
 
 
 E-fermi :  -5.7955     XC(G=0):  -2.6689     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2183      2.00000
      2     -24.0205      2.00000
      3     -23.6803      2.00000
      4     -23.3481      2.00000
      5     -14.0986      2.00000
      6     -13.3793      2.00000
      7     -12.6682      2.00000
      8     -11.6328      2.00000
      9     -10.5612      2.00000
     10      -9.7398      2.00000
     11      -9.4599      2.00000
     12      -9.2818      2.00000
     13      -9.0134      2.00000
     14      -8.6133      2.00000
     15      -8.4629      2.00000
     16      -8.1847      2.00000
     17      -7.9364      2.00000
     18      -7.6465      2.00000
     19      -7.1487      2.00000
     20      -6.8189      2.00000
     21      -6.7085      2.00000
     22      -6.5439      2.00000
     23      -6.4630      2.00003
     24      -6.1519      2.03025
     25      -5.9502      1.96600
     26      -0.0749      0.00000
     27       0.0869      0.00000
     28       0.5310      0.00000
     29       0.6068      0.00000
     30       0.7177      0.00000
     31       1.1202      0.00000
     32       1.4016      0.00000
     33       1.5071      0.00000
     34       1.5396      0.00000
     35       1.7173      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2189      2.00000
      2     -24.0211      2.00000
      3     -23.6809      2.00000
      4     -23.3486      2.00000
      5     -14.0988      2.00000
      6     -13.3796      2.00000
      7     -12.6687      2.00000
      8     -11.6331      2.00000
      9     -10.5608      2.00000
     10      -9.7397      2.00000
     11      -9.4625      2.00000
     12      -9.2821      2.00000
     13      -9.0130      2.00000
     14      -8.6138      2.00000
     15      -8.4630      2.00000
     16      -8.1842      2.00000
     17      -7.9372      2.00000
     18      -7.6473      2.00000
     19      -7.1513      2.00000
     20      -6.8202      2.00000
     21      -6.7093      2.00000
     22      -6.5440      2.00000
     23      -6.4662      2.00002
     24      -6.1454      2.03290
     25      -5.9566      1.98307
     26      -0.0233      0.00000
     27       0.1462      0.00000
     28       0.5468      0.00000
     29       0.6431      0.00000
     30       0.7656      0.00000
     31       0.8868      0.00000
     32       1.2624      0.00000
     33       1.4343      0.00000
     34       1.6254      0.00000
     35       1.7229      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2188      2.00000
      2     -24.0210      2.00000
      3     -23.6809      2.00000
      4     -23.3486      2.00000
      5     -14.0983      2.00000
      6     -13.3795      2.00000
      7     -12.6698      2.00000
      8     -11.6333      2.00000
      9     -10.5587      2.00000
     10      -9.7407      2.00000
     11      -9.4607      2.00000
     12      -9.2840      2.00000
     13      -9.0134      2.00000
     14      -8.6129      2.00000
     15      -8.4641      2.00000
     16      -8.1866      2.00000
     17      -7.9395      2.00000
     18      -7.6454      2.00000
     19      -7.1488      2.00000
     20      -6.8193      2.00000
     21      -6.7106      2.00000
     22      -6.5476      2.00000
     23      -6.4611      2.00003
     24      -6.1528      2.02990
     25      -5.9463      1.95486
     26      -0.0556      0.00000
     27       0.1434      0.00000
     28       0.5147      0.00000
     29       0.6235      0.00000
     30       0.8681      0.00000
     31       1.0127      0.00000
     32       1.0699      0.00000
     33       1.4307      0.00000
     34       1.5821      0.00000
     35       1.6810      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2188      2.00000
      2     -24.0211      2.00000
      3     -23.6808      2.00000
      4     -23.3486      2.00000
      5     -14.0988      2.00000
      6     -13.3794      2.00000
      7     -12.6687      2.00000
      8     -11.6334      2.00000
      9     -10.5611      2.00000
     10      -9.7405      2.00000
     11      -9.4607      2.00000
     12      -9.2831      2.00000
     13      -9.0128      2.00000
     14      -8.6131      2.00000
     15      -8.4633      2.00000
     16      -8.1859      2.00000
     17      -7.9375      2.00000
     18      -7.6470      2.00000
     19      -7.1506      2.00000
     20      -6.8173      2.00000
     21      -6.7092      2.00000
     22      -6.5439      2.00000
     23      -6.4654      2.00002
     24      -6.1530      2.02982
     25      -5.9509      1.96784
     26      -0.0265      0.00000
     27       0.1475      0.00000
     28       0.5154      0.00000
     29       0.6063      0.00000
     30       0.7543      0.00000
     31       1.0032      0.00000
     32       1.1944      0.00000
     33       1.4459      0.00000
     34       1.5671      0.00000
     35       1.6687      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2188      2.00000
      2     -24.0210      2.00000
      3     -23.6808      2.00000
      4     -23.3486      2.00000
      5     -14.0984      2.00000
      6     -13.3795      2.00000
      7     -12.6699      2.00000
      8     -11.6332      2.00000
      9     -10.5581      2.00000
     10      -9.7401      2.00000
     11      -9.4629      2.00000
     12      -9.2837      2.00000
     13      -9.0125      2.00000
     14      -8.6129      2.00000
     15      -8.4639      2.00000
     16      -8.1859      2.00000
     17      -7.9398      2.00000
     18      -7.6454      2.00000
     19      -7.1508      2.00000
     20      -6.8197      2.00000
     21      -6.7105      2.00000
     22      -6.5468      2.00000
     23      -6.4634      2.00002
     24      -6.1455      2.03284
     25      -5.9519      1.97069
     26      -0.0099      0.00000
     27       0.1758      0.00000
     28       0.5631      0.00000
     29       0.6900      0.00000
     30       0.8206      0.00000
     31       0.9687      0.00000
     32       1.1642      0.00000
     33       1.3057      0.00000
     34       1.4985      0.00000
     35       1.5979      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2189      2.00000
      2     -24.0209      2.00000
      3     -23.6808      2.00000
      4     -23.3486      2.00000
      5     -14.0985      2.00000
      6     -13.3792      2.00000
      7     -12.6700      2.00000
      8     -11.6335      2.00000
      9     -10.5583      2.00000
     10      -9.7409      2.00000
     11      -9.4609      2.00000
     12      -9.2848      2.00000
     13      -9.0121      2.00000
     14      -8.6120      2.00000
     15      -8.4642      2.00000
     16      -8.1874      2.00000
     17      -7.9401      2.00000
     18      -7.6452      2.00000
     19      -7.1500      2.00000
     20      -6.8169      2.00000
     21      -6.7104      2.00000
     22      -6.5469      2.00000
     23      -6.4629      2.00003
     24      -6.1533      2.02969
     25      -5.9461      1.95428
     26      -0.0282      0.00000
     27       0.1862      0.00000
     28       0.5497      0.00000
     29       0.6524      0.00000
     30       0.8206      0.00000
     31       1.0249      0.00000
     32       1.1288      0.00000
     33       1.2582      0.00000
     34       1.5197      0.00000
     35       1.6579      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2188      2.00000
      2     -24.0210      2.00000
      3     -23.6808      2.00000
      4     -23.3487      2.00000
      5     -14.0988      2.00000
      6     -13.3794      2.00000
      7     -12.6688      2.00000
      8     -11.6333      2.00000
      9     -10.5605      2.00000
     10      -9.7399      2.00000
     11      -9.4627      2.00000
     12      -9.2828      2.00000
     13      -9.0119      2.00000
     14      -8.6129      2.00000
     15      -8.4630      2.00000
     16      -8.1850      2.00000
     17      -7.9376      2.00000
     18      -7.6471      2.00000
     19      -7.1525      2.00000
     20      -6.8180      2.00000
     21      -6.7092      2.00000
     22      -6.5436      2.00000
     23      -6.4678      2.00002
     24      -6.1455      2.03285
     25      -5.9564      1.98257
     26       0.0003      0.00000
     27       0.1999      0.00000
     28       0.5862      0.00000
     29       0.6502      0.00000
     30       0.7834      0.00000
     31       0.9890      0.00000
     32       1.2200      0.00000
     33       1.3075      0.00000
     34       1.4431      0.00000
     35       1.6369      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2183      2.00000
      2     -24.0207      2.00000
      3     -23.6805      2.00000
      4     -23.3482      2.00000
      5     -14.0983      2.00000
      6     -13.3790      2.00000
      7     -12.6697      2.00000
      8     -11.6330      2.00000
      9     -10.5574      2.00000
     10      -9.7400      2.00000
     11      -9.4627      2.00000
     12      -9.2842      2.00000
     13      -9.0111      2.00000
     14      -8.6115      2.00000
     15      -8.4635      2.00000
     16      -8.1861      2.00000
     17      -7.9398      2.00000
     18      -7.6446      2.00000
     19      -7.1514      2.00000
     20      -6.8169      2.00000
     21      -6.7098      2.00000
     22      -6.5459      2.00000
     23      -6.4648      2.00002
     24      -6.1450      2.03305
     25      -5.9514      1.96920
     26       0.0202      0.00000
     27       0.2149      0.00000
     28       0.5399      0.00000
     29       0.6799      0.00000
     30       0.9174      0.00000
     31       1.0880      0.00000
     32       1.1296      0.00000
     33       1.2971      0.00000
     34       1.3815      0.00000
     35       1.5641      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
 13.683 -16.766  -0.034  -0.015   0.005   0.043   0.019  -0.006
-16.766  20.573   0.044   0.019  -0.006  -0.055  -0.024   0.008
 -0.034   0.044 -10.250   0.025  -0.046  12.662  -0.033   0.061
 -0.015   0.019   0.025 -10.262   0.069  -0.033  12.678  -0.092
  0.005  -0.006  -0.046   0.069 -10.334   0.061  -0.092  12.774
  0.043  -0.055  12.662  -0.033   0.061 -15.560   0.045  -0.082
  0.019  -0.024  -0.033  12.678  -0.092   0.045 -15.581   0.123
 -0.006   0.008   0.061  -0.092  12.774  -0.082   0.123 -15.710
 total augmentation occupancy for first ion, spin component:           1
  3.024   0.581   0.119   0.052  -0.017   0.048   0.021  -0.007
  0.581   0.140   0.111   0.049  -0.015   0.021   0.010  -0.003
  0.119   0.111   2.279  -0.049   0.092   0.284  -0.034   0.063
  0.052   0.049  -0.049   2.313  -0.140  -0.034   0.302  -0.094
 -0.017  -0.015   0.092  -0.140   2.448   0.062  -0.095   0.398
  0.048   0.021   0.284  -0.034   0.062   0.040  -0.010   0.018
  0.021   0.010  -0.034   0.302  -0.095  -0.010   0.046  -0.027
 -0.007  -0.003   0.063  -0.094   0.398   0.018  -0.027   0.073


------------------------ 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     -22.86952   891.44367   -15.44262     2.26683  -156.99321  -602.15011
  Hartree   727.75766  1328.80138   766.00810   -33.96078   -91.87782  -430.33229
  E(xc)    -204.25003  -203.55047  -204.40976     0.19166    -0.16794    -0.31124
  Local   -1284.11570 -2773.81099 -1343.45252    44.84681   241.40336  1018.94655
  n-local    16.70596    16.59720    16.13124     0.19723    -0.29210    -0.34820
  augment     7.21395     6.45541     8.09755    -0.79683     0.37402     0.50457
  Kinetic   749.30813   723.81012   762.46718   -12.71308     7.71972    13.58657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.7164943     -2.7206112     -3.0677596      0.0318497      0.1660383     -0.1041545
  in kB       -4.3523055     -4.3589017     -4.9150949      0.0510289      0.2660228     -0.1668739
  external PRESSURE =      -4.5421007 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
 -----------------------------------------------------------------------------------------------
   -.412E+02 0.163E+03 0.516E+02   0.431E+02 -.177E+03 -.578E+02   -.189E+01 0.141E+02 0.618E+01   0.157E-03 -.115E-04 0.586E-03
   -.133E+02 -.411E+02 0.126E+03   -.298E+01 0.369E+02 -.137E+03   0.163E+02 0.429E+01 0.104E+02   0.124E-02 0.504E-03 0.515E-03
   0.169E+02 0.679E+02 -.162E+03   -.604E+01 -.725E+02 0.177E+03   -.108E+02 0.470E+01 -.158E+02   0.201E-03 -.654E-03 0.355E-03
   0.105E+03 -.143E+03 0.517E+02   -.135E+03 0.139E+03 -.739E+02   0.295E+02 0.420E+01 0.222E+02   -.861E-03 0.685E-03 -.369E-03
   0.968E+02 0.144E+03 -.189E+01   -.995E+02 -.147E+03 0.159E+01   0.267E+01 0.231E+01 0.247E+00   -.902E-03 -.960E-04 0.116E-02
   -.157E+03 0.619E+02 0.314E+02   0.161E+03 -.626E+02 -.315E+02   -.394E+01 0.615E+00 0.995E-01   0.130E-02 -.366E-03 0.197E-03
   0.867E+02 -.487E+02 -.140E+03   -.884E+02 0.504E+02 0.143E+03   0.175E+01 -.161E+01 -.253E+01   0.442E-04 0.300E-03 -.627E-03
   -.480E+02 -.142E+03 0.464E+02   0.482E+02 0.145E+03 -.466E+02   -.320E+00 -.316E+01 0.215E+00   0.116E-03 0.115E-02 0.370E-04
   0.421E+01 0.452E+02 -.227E+02   -.393E+01 -.479E+02 0.243E+02   -.280E+00 0.277E+01 -.155E+01   -.761E-04 -.944E-04 0.103E-03
   0.441E+02 0.166E+02 0.266E+02   -.466E+02 -.165E+02 -.285E+02   0.252E+01 -.381E-01 0.190E+01   -.948E-04 -.490E-04 0.103E-03
   -.299E+02 0.281E+02 0.354E+02   0.312E+02 -.299E+02 -.378E+02   -.129E+01 0.170E+01 0.240E+01   0.874E-04 -.957E-04 -.248E-04
   -.441E+02 -.196E+00 -.272E+02   0.462E+02 0.784E+00 0.295E+02   -.209E+01 -.607E+00 -.227E+01   0.793E-04 -.287E-04 0.650E-04
   0.488E+02 -.550E+00 -.181E+02   -.520E+02 0.187E+00 0.185E+02   0.318E+01 0.318E+00 -.334E+00   -.710E-04 0.120E-04 -.477E-05
   -.939E+01 -.190E+02 -.451E+02   0.108E+02 0.200E+02 0.477E+02   -.141E+01 -.101E+01 -.264E+01   0.992E-05 0.603E-04 0.438E-04
   0.239E+02 -.291E+02 0.221E+02   -.265E+02 0.305E+02 -.230E+02   0.267E+01 -.136E+01 0.945E+00   0.368E-04 0.906E-04 0.325E-04
   -.305E+02 -.192E+02 0.280E+02   0.328E+02 0.198E+02 -.300E+02   -.228E+01 -.639E+00 0.203E+01   -.135E-04 0.932E-04 -.183E-04
   -.207E+02 -.285E+02 -.250E+02   0.215E+02 0.295E+02 0.277E+02   -.781E+00 -.110E+01 -.271E+01   -.387E-04 0.766E-04 0.221E-04
   -.598E+02 -.754E+02 0.272E+01   0.667E+02 0.810E+02 -.339E+01   -.656E+01 -.542E+01 0.712E+00   -.618E-03 -.350E-03 0.557E-04
 -----------------------------------------------------------------------------------------------
   -.269E+02 -.201E+02 -.195E+02   -.426E-13 0.426E-13 -.124E-13   0.269E+02 0.201E+02 0.195E+02   0.593E-03 0.123E-02 0.223E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61346      2.58053      4.90834         0.061365      0.029098     -0.048697
      5.29432      4.88606      3.68330         0.023144      0.030577     -0.029966
      3.15981      3.58936      6.95686        -0.002908      0.053397      0.029945
      2.64904      6.11734      6.02846        -0.322827     -0.192004      0.060456
      3.27713      2.39636      5.83772        -0.020046     -0.027472     -0.047881
      5.84487      3.46527      4.29120         0.010039     -0.065921      0.031003
      2.48083      5.05489      7.28574         0.014764      0.050758     -0.057387
      5.56244      6.50938      3.59651        -0.091572      0.003111     -0.004583
      3.40765      1.10252      6.55752         0.000931      0.002441      0.010117
      2.08380      2.41437      4.94611        -0.015053     -0.009635      0.002628
      6.44238      2.67648      3.18540         0.013226     -0.026953     -0.011594
      6.83464      3.75923      5.36659         0.010631     -0.018548      0.026908
      1.01415      4.89703      7.44324        -0.023002     -0.044061      0.018914
      3.14909      5.54370      8.52307        -0.001712      0.046222     -0.016012
      4.29993      7.16105      3.15269        -0.012828      0.017896     -0.021729
      6.65584      6.81216      2.62883         0.020074      0.002521      0.017515
      5.92971      7.04516      4.94720         0.010685     -0.013291     -0.006916
      3.40176      6.71430      5.97181         0.325089      0.161865      0.047279
 -----------------------------------------------------------------------------------
    total drift:                               -0.002381     -0.010227      0.011892


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.4013961132 eV

  energy  without entropy=      -90.4209574613  energy(sigma->0) =      -90.40791656
 


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




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



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        1.234   2.982   0.004   4.220
    2        1.235   2.973   0.005   4.213
    3        1.237   2.972   0.005   4.214
    4        1.243   2.952   0.010   4.206
    5        0.671   0.959   0.310   1.940
    6        0.670   0.960   0.311   1.941
    7        0.674   0.960   0.298   1.933
    8        0.687   0.980   0.204   1.870
    9        0.152   0.001   0.000   0.153
   10        0.152   0.001   0.000   0.153
   11        0.153   0.001   0.000   0.153
   12        0.152   0.001   0.000   0.153
   13        0.153   0.001   0.000   0.153
   14        0.152   0.001   0.000   0.153
   15        0.151   0.001   0.000   0.151
   16        0.150   0.001   0.000   0.151
   17        0.150   0.001   0.000   0.151
   18        0.156   0.006   0.000   0.162
--------------------------------------------------
tot           9.17   15.75    1.15   26.07
 

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

   base      :      30000. kBytes
   nonlr-proj:       1520. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      159.877
                            User time (sec):      159.069
                          System time (sec):        0.808
                         Elapsed time (sec):      160.029
  
                   Maximum memory used (kb):      890668.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       168444
                          Major page faults:            0
                 Voluntary context switches:         2716