iterations/neb0_image06_iter63_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  23:25:02
 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  0.469  0.220  0.484-   5 1.65   6 1.65
   2  0.539  0.468  0.406-   6 1.63   8 1.64
   3  0.330  0.358  0.674-   7 1.64   5 1.65
   4  0.365  0.591  0.554-   7 1.63   8 1.71
   5  0.331  0.227  0.574-   9 1.49  10 1.50   1 1.65   3 1.65
   6  0.594  0.319  0.443-  11 1.49  12 1.50   2 1.63   1 1.65
   7  0.295  0.518  0.683-  14 1.49  13 1.49   4 1.63   3 1.64
   8  0.498  0.620  0.451-  17 1.50  16 1.50   2 1.64   4 1.71
   9  0.329  0.108  0.663-   5 1.49
  10  0.214  0.232  0.480-   5 1.50
  11  0.657  0.265  0.320-   6 1.49
  12  0.691  0.335  0.556-   6 1.50
  13  0.148  0.539  0.677-   7 1.49
  14  0.349  0.571  0.811-   7 1.49
  15  0.369  0.784  0.425-  18 0.77
  16  0.504  0.682  0.315-   8 1.50
  17  0.600  0.691  0.535-   8 1.50
  18  0.328  0.743  0.476-  15 0.77
 
  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)
     0.468804140  0.219561410  0.483763850
     0.539254510  0.467964900  0.406369080
     0.330316080  0.358150790  0.674456160
     0.365301540  0.591053120  0.554295140
     0.331147190  0.227169700  0.574146780
     0.594193090  0.319471930  0.443234140
     0.295210920  0.518106440  0.682544820
     0.498029340  0.620165940  0.451302310
     0.329042120  0.108425600  0.663433620
     0.214023290  0.232352350  0.480454890
     0.657392550  0.264596310  0.320452160
     0.690758560  0.335309510  0.556381180
     0.147539920  0.538918960  0.677494890
     0.348927310  0.571092920  0.810542780
     0.368928920  0.783697990  0.425422840
     0.503516550  0.682484630  0.315273780
     0.599520200  0.690823700  0.535412080
     0.328179890  0.743171760  0.476077490

  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) 
   0.46880414  0.21956141  0.48376385
   0.53925451  0.46796490  0.40636908
   0.33031608  0.35815079  0.67445616
   0.36530154  0.59105312  0.55429514
   0.33114719  0.22716970  0.57414678
   0.59419309  0.31947193  0.44323414
   0.29521092  0.51810644  0.68254482
   0.49802934  0.62016594  0.45130231
   0.32904212  0.10842560  0.66343362
   0.21402329  0.23235235  0.48045489
   0.65739255  0.26459631  0.32045216
   0.69075856  0.33530951  0.55638118
   0.14753992  0.53891896  0.67749489
   0.34892731  0.57109292  0.81054278
   0.36892892  0.78369799  0.42542284
   0.50351655  0.68248463  0.31527378
   0.59952020  0.69082370  0.53541208
   0.32817989  0.74317176  0.47607749
 
 position of ions in cartesian coordinates  (Angst):
   4.68804140  2.19561410  4.83763850
   5.39254510  4.67964900  4.06369080
   3.30316080  3.58150790  6.74456160
   3.65301540  5.91053120  5.54295140
   3.31147190  2.27169700  5.74146780
   5.94193090  3.19471930  4.43234140
   2.95210920  5.18106440  6.82544820
   4.98029340  6.20165940  4.51302310
   3.29042120  1.08425600  6.63433620
   2.14023290  2.32352350  4.80454890
   6.57392550  2.64596310  3.20452160
   6.90758560  3.35309510  5.56381180
   1.47539920  5.38918960  6.77494890
   3.48927310  5.71092920  8.10542780
   3.68928920  7.83697990  4.25422840
   5.03516550  6.82484630  3.15273780
   5.99520200  6.90823700  5.35412080
   3.28179890  7.43171760  4.76077490
 


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


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

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

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

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

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


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

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

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


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


 Maximum index for non-local projection operator         1338
 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  :   632
 total energy-change (2. order) : 0.3756566E+03  (-0.1431080E+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  =      1149.22708412
  -Hartree energ DENC   =     -2939.20855503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.62831888
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00001274
  eigenvalues    EBANDS =      -267.71511785
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       375.65656085 eV

  energy without entropy =      375.65654812  energy(sigma->0) =      375.65655661


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




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



 eigenvalue-minimisations  :   869
 total energy-change (2. order) :-0.3714492E+03  (-0.3591421E+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  =      1149.22708412
  -Hartree energ DENC   =     -2939.20855503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.62831888
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00330817
  eigenvalues    EBANDS =      -639.16757857
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.20739557 eV

  energy without entropy =        4.20408740  energy(sigma->0) =        4.20629284


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




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



 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.9972402E+02  (-0.9939726E+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  =      1149.22708412
  -Hartree energ DENC   =     -2939.20855503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.62831888
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01853754
  eigenvalues    EBANDS =      -738.90683292
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.51662941 eV

  energy without entropy =      -95.53516695  energy(sigma->0) =      -95.52280859


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4558687E+01  (-0.4547355E+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  =      1149.22708412
  -Hartree energ DENC   =     -2939.20855503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.62831888
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02262924
  eigenvalues    EBANDS =      -743.46961167
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.07531646 eV

  energy without entropy =     -100.09794570  energy(sigma->0) =     -100.08285954


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.9336467E-01  (-0.9332803E-01)
 number of electron      50.0000002 magnetization 
 augmentation part        2.7006022 magnetization 

 Broyden mixing:
  rms(total) = 0.22593E+01    rms(broyden)= 0.22584E+01
  rms(prec ) = 0.27627E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -2939.20855503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.62831888
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02213113
  eigenvalues    EBANDS =      -743.56247822
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.16868112 eV

  energy without entropy =     -100.19081226  energy(sigma->0) =     -100.17605817


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




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



 eigenvalue-minimisations  :   669
 total energy-change (2. order) : 0.8613831E+01  (-0.3073374E+01)
 number of electron      50.0000001 magnetization 
 augmentation part        2.1332862 magnetization 

 Broyden mixing:
  rms(total) = 0.11755E+01    rms(broyden)= 0.11751E+01
  rms(prec ) = 0.13079E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1890
  1.1890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3041.73440150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.33996730
  PAW double counting   =      3139.88045387    -3078.25707547
  entropy T*S    EENTRO =         0.02666973
  eigenvalues    EBANDS =      -637.67269920
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.55484996 eV

  energy without entropy =      -91.58151969  energy(sigma->0) =      -91.56373987


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.8445830E+00  (-0.1690251E+00)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0447022 magnetization 

 Broyden mixing:
  rms(total) = 0.48133E+00    rms(broyden)= 0.48126E+00
  rms(prec ) = 0.58679E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2748
  1.1143  1.4353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3068.74996879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.46032047
  PAW double counting   =      4819.75591642    -4758.25097777
  entropy T*S    EENTRO =         0.02959702
  eigenvalues    EBANDS =      -611.81738963
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.71026695 eV

  energy without entropy =      -90.73986397  energy(sigma->0) =      -90.72013262


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.3847844E+00  (-0.5313733E-01)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0640282 magnetization 

 Broyden mixing:
  rms(total) = 0.16504E+00    rms(broyden)= 0.16503E+00
  rms(prec ) = 0.22712E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4661
  2.1782  1.1101  1.1101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3085.00361960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.73011342
  PAW double counting   =      5571.36581831    -5509.86365684
  entropy T*S    EENTRO =         0.02858359
  eigenvalues    EBANDS =      -596.44495678
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.32548259 eV

  energy without entropy =      -90.35406617  energy(sigma->0) =      -90.33501045


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.9050187E-01  (-0.1311029E-01)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0657075 magnetization 

 Broyden mixing:
  rms(total) = 0.43550E-01    rms(broyden)= 0.43529E-01
  rms(prec ) = 0.88174E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5019
  2.3448  1.0872  1.0872  1.4882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3101.39826409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.72257924
  PAW double counting   =      5863.70145778    -5802.25052733
  entropy T*S    EENTRO =         0.02638217
  eigenvalues    EBANDS =      -580.89884379
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.23498071 eV

  energy without entropy =      -90.26136288  energy(sigma->0) =      -90.24377477


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




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



 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.9495934E-02  (-0.3269468E-02)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0578759 magnetization 

 Broyden mixing:
  rms(total) = 0.29387E-01    rms(broyden)= 0.29377E-01
  rms(prec ) = 0.57346E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5587
  2.2789  2.2789  0.9514  1.1421  1.1421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3109.43720709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.03986744
  PAW double counting   =      5876.02385006    -5814.58224539
  entropy T*S    EENTRO =         0.02726797
  eigenvalues    EBANDS =      -573.15925308
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.22548478 eV

  energy without entropy =      -90.25275275  energy(sigma->0) =      -90.23457410


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.3516262E-02  (-0.1221069E-02)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0635297 magnetization 

 Broyden mixing:
  rms(total) = 0.17584E-01    rms(broyden)= 0.17566E-01
  rms(prec ) = 0.35862E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4855
  2.5257  2.1769  1.0457  1.0457  1.0595  1.0595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3112.48303200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.04493543
  PAW double counting   =      5808.76691462    -5747.28892962
  entropy T*S    EENTRO =         0.02919219
  eigenvalues    EBANDS =      -570.16031698
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.22900104 eV

  energy without entropy =      -90.25819323  energy(sigma->0) =      -90.23873177


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




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



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.1048406E-02  (-0.3043898E-03)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0602737 magnetization 

 Broyden mixing:
  rms(total) = 0.11126E-01    rms(broyden)= 0.11122E-01
  rms(prec ) = 0.25653E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5806
  2.7564  2.7564  1.2408  1.2408  0.9765  1.0468  1.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3114.73620814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.12764834
  PAW double counting   =      5824.71190737    -5763.23771796
  entropy T*S    EENTRO =         0.02862059
  eigenvalues    EBANDS =      -567.98653496
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.23004945 eV

  energy without entropy =      -90.25867004  energy(sigma->0) =      -90.23958964


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




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



 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.4544123E-02  (-0.3894430E-03)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0634244 magnetization 

 Broyden mixing:
  rms(total) = 0.12126E-01    rms(broyden)= 0.12121E-01
  rms(prec ) = 0.18582E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6003
  3.2440  2.5267  1.9675  1.1063  1.1063  0.9118  0.9700  0.9700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3116.33801147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.10714877
  PAW double counting   =      5793.96036995    -5732.46411405
  entropy T*S    EENTRO =         0.02866775
  eigenvalues    EBANDS =      -566.39088985
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.23459357 eV

  energy without entropy =      -90.26326132  energy(sigma->0) =      -90.24414949


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.2399398E-02  (-0.1175102E-03)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0609937 magnetization 

 Broyden mixing:
  rms(total) = 0.47624E-02    rms(broyden)= 0.47597E-02
  rms(prec ) = 0.94331E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6988
  4.2383  2.5053  2.1606  0.9090  1.1311  1.1198  1.1198  1.0527  1.0527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3117.83985946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.16108314
  PAW double counting   =      5813.78733834    -5752.29777730
  entropy T*S    EENTRO =         0.02885062
  eigenvalues    EBANDS =      -564.93886362
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.23699297 eV

  energy without entropy =      -90.26584359  energy(sigma->0) =      -90.24660984


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




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



 eigenvalue-minimisations  :   754
 total energy-change (2. order) :-0.3259995E-02  (-0.7650546E-04)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0599199 magnetization 

 Broyden mixing:
  rms(total) = 0.37556E-02    rms(broyden)= 0.37527E-02
  rms(prec ) = 0.60085E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8155
  5.5651  2.7527  2.1570  1.6346  1.0323  1.0323  1.0880  1.0880  0.8631  0.9422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3118.45151217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.16344137
  PAW double counting   =      5818.09097698    -5756.60403291
  entropy T*S    EENTRO =         0.02911735
  eigenvalues    EBANDS =      -564.33047891
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24025296 eV

  energy without entropy =      -90.26937032  energy(sigma->0) =      -90.24995875


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.1645244E-02  (-0.1721828E-04)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0604613 magnetization 

 Broyden mixing:
  rms(total) = 0.23005E-02    rms(broyden)= 0.23001E-02
  rms(prec ) = 0.35543E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7741
  5.7516  2.7055  2.4945  1.4855  1.0532  1.0532  1.0372  1.0372  1.1375  0.9957
  0.7638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3118.46068880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.15244255
  PAW double counting   =      5813.85940496    -5752.37167720
  entropy T*S    EENTRO =         0.02899610
  eigenvalues    EBANDS =      -564.31261113
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24189821 eV

  energy without entropy =      -90.27089430  energy(sigma->0) =      -90.25156357


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.8671811E-03  (-0.1130901E-04)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0604125 magnetization 

 Broyden mixing:
  rms(total) = 0.16632E-02    rms(broyden)= 0.16624E-02
  rms(prec ) = 0.25289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8820
  6.5990  3.0844  2.4202  1.9510  1.4549  1.0418  1.0418  1.1069  1.1069  0.9168
  0.9304  0.9304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3118.56699480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.15649252
  PAW double counting   =      5815.40603807    -5753.91911989
  entropy T*S    EENTRO =         0.02887276
  eigenvalues    EBANDS =      -564.21028936
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24276539 eV

  energy without entropy =      -90.27163814  energy(sigma->0) =      -90.25238964


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




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



 eigenvalue-minimisations  :   650
 total energy-change (2. order) :-0.6955898E-03  (-0.9401326E-05)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0608174 magnetization 

 Broyden mixing:
  rms(total) = 0.12789E-02    rms(broyden)= 0.12783E-02
  rms(prec ) = 0.17062E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8907
  7.1317  3.4538  2.6178  2.1210  1.0461  1.0461  1.3056  1.0839  1.0839  0.9606
  0.9606  0.9146  0.8538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3118.44496770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.14804661
  PAW double counting   =      5812.17649712    -5750.68874921
  entropy T*S    EENTRO =         0.02887150
  eigenvalues    EBANDS =      -564.32539460
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24346098 eV

  energy without entropy =      -90.27233248  energy(sigma->0) =      -90.25308481


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




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



 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1265417E-03  (-0.1167041E-05)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0608638 magnetization 

 Broyden mixing:
  rms(total) = 0.78591E-03    rms(broyden)= 0.78570E-03
  rms(prec ) = 0.10126E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9297
  7.4397  3.7494  2.6232  2.2805  1.5075  1.2101  1.2101  1.0711  1.0711  1.0517
  1.0517  0.9199  0.9199  0.9101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3118.45345212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.14831083
  PAW double counting   =      5812.72019398    -5751.23266280
  entropy T*S    EENTRO =         0.02891814
  eigenvalues    EBANDS =      -564.31713086
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24358752 eV

  energy without entropy =      -90.27250566  energy(sigma->0) =      -90.25322690


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




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



 eigenvalue-minimisations  :   478
 total energy-change (2. order) :-0.1195561E-03  (-0.3157938E-05)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0606621 magnetization 

 Broyden mixing:
  rms(total) = 0.56514E-03    rms(broyden)= 0.56426E-03
  rms(prec ) = 0.74681E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9122
  7.5653  4.1115  2.6152  2.4446  1.6828  1.1024  1.1024  1.0246  1.0246  1.0687
  1.0687  1.1114  0.9687  0.8959  0.8959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3118.45697232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.14854828
  PAW double counting   =      5813.46501350    -5751.97761228
  entropy T*S    EENTRO =         0.02894669
  eigenvalues    EBANDS =      -564.31386625
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24370707 eV

  energy without entropy =      -90.27265376  energy(sigma->0) =      -90.25335597


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




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



 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2837929E-04  (-0.3833502E-06)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0606928 magnetization 

 Broyden mixing:
  rms(total) = 0.28138E-03    rms(broyden)= 0.28131E-03
  rms(prec ) = 0.37509E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9103
  7.7485  4.2546  2.5241  2.5241  1.6553  1.2668  1.2668  1.4029  1.0544  1.0544
  1.0945  1.0945  0.9294  0.9294  0.9308  0.8341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3118.43589997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.14770288
  PAW double counting   =      5813.31443463    -5751.82675773
  entropy T*S    EENTRO =         0.02892826
  eigenvalues    EBANDS =      -564.33437884
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24373545 eV

  energy without entropy =      -90.27266372  energy(sigma->0) =      -90.25337821


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




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



 eigenvalue-minimisations  :   406
 total energy-change (2. order) :-0.2088089E-04  (-0.6020725E-06)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0607267 magnetization 

 Broyden mixing:
  rms(total) = 0.24917E-03    rms(broyden)= 0.24882E-03
  rms(prec ) = 0.32789E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9121
  7.8105  4.7338  2.6381  2.6381  1.9892  1.5154  1.1050  1.1050  1.0228  1.0228
  1.0809  1.0809  1.0107  1.0107  0.8976  0.9217  0.9217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3118.43243674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.14771249
  PAW double counting   =      5813.39057532    -5751.90285692
  entropy T*S    EENTRO =         0.02891511
  eigenvalues    EBANDS =      -564.33790091
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24375633 eV

  energy without entropy =      -90.27267144  energy(sigma->0) =      -90.25339470


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




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



 eigenvalue-minimisations  :   469
 total energy-change (2. order) :-0.9938047E-05  (-0.1391743E-06)
 number of electron      50.0000002 magnetization 
 augmentation part        2.0607267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.22708412
  -Hartree energ DENC   =     -3118.43910676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.14806075
  PAW double counting   =      5813.49514097    -5752.00746978
  entropy T*S    EENTRO =         0.02891063
  eigenvalues    EBANDS =      -564.33153740
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24376627 eV

  energy without entropy =      -90.27267690  energy(sigma->0) =      -90.25340315


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




 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 -79.6351       2 -79.6272       3 -79.5419       4 -79.5855       5 -93.0558
       6 -93.0824       7 -93.0366       8 -93.4406       9 -39.5224      10 -39.5591
      11 -39.6801      12 -39.6987      13 -39.5758      14 -39.6015      15 -40.7920
      16 -39.7563      17 -39.7759      18 -41.1924
 
 
 
 E-fermi :  -5.6995     XC(G=0):  -2.5663     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2661      2.00000
      2     -23.7003      2.00000
      3     -23.6983      2.00000
      4     -23.1112      2.00000
      5     -14.3513      2.00000
      6     -13.0998      2.00000
      7     -12.9923      2.00000
      8     -11.2862      2.00000
      9     -10.7322      2.00000
     10     -10.0782      2.00000
     11      -9.4996      2.00000
     12      -9.2073      2.00000
     13      -9.1492      2.00000
     14      -8.9817      2.00000
     15      -8.4326      2.00000
     16      -8.3159      2.00000
     17      -8.0028      2.00000
     18      -7.4746      2.00000
     19      -7.4146      2.00000
     20      -7.0113      2.00000
     21      -6.9296      2.00000
     22      -6.4883      2.00000
     23      -6.1220      2.01093
     24      -5.9611      2.06902
     25      -5.8395      1.91965
     26       0.0218      0.00000
     27       0.2545      0.00000
     28       0.4851      0.00000
     29       0.6392      0.00000
     30       0.8037      0.00000
     31       1.3257      0.00000
     32       1.3631      0.00000
     33       1.5239      0.00000
     34       1.6112      0.00000
     35       1.6635      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2665      2.00000
      2     -23.7008      2.00000
      3     -23.6988      2.00000
      4     -23.1118      2.00000
      5     -14.3515      2.00000
      6     -13.1002      2.00000
      7     -12.9926      2.00000
      8     -11.2867      2.00000
      9     -10.7325      2.00000
     10     -10.0778      2.00000
     11      -9.5005      2.00000
     12      -9.2081      2.00000
     13      -9.1499      2.00000
     14      -8.9818      2.00000
     15      -8.4328      2.00000
     16      -8.3167      2.00000
     17      -8.0032      2.00000
     18      -7.4755      2.00000
     19      -7.4155      2.00000
     20      -7.0128      2.00000
     21      -6.9306      2.00000
     22      -6.4887      2.00000
     23      -6.1214      2.01106
     24      -5.9611      2.06902
     25      -5.8441      1.93539
     26       0.2206      0.00000
     27       0.2438      0.00000
     28       0.4640      0.00000
     29       0.6374      0.00000
     30       0.7816      0.00000
     31       0.9997      0.00000
     32       1.3787      0.00000
     33       1.4045      0.00000
     34       1.5877      0.00000
     35       1.7335      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2664      2.00000
      2     -23.7009      2.00000
      3     -23.6989      2.00000
      4     -23.1116      2.00000
      5     -14.3503      2.00000
      6     -13.1041      2.00000
      7     -12.9925      2.00000
      8     -11.2786      2.00000
      9     -10.7310      2.00000
     10     -10.0849      2.00000
     11      -9.5066      2.00000
     12      -9.2152      2.00000
     13      -9.1485      2.00000
     14      -8.9826      2.00000
     15      -8.4328      2.00000
     16      -8.2957      2.00000
     17      -8.0135      2.00000
     18      -7.4627      2.00000
     19      -7.4154      2.00000
     20      -7.0149      2.00000
     21      -6.9259      2.00000
     22      -6.4961      2.00000
     23      -6.1248      2.01040
     24      -5.9746      2.06526
     25      -5.8354      1.90489
     26       0.1006      0.00000
     27       0.3694      0.00000
     28       0.4866      0.00000
     29       0.5797      0.00000
     30       0.9549      0.00000
     31       1.1999      0.00000
     32       1.2729      0.00000
     33       1.3868      0.00000
     34       1.5491      0.00000
     35       1.7091      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2664      2.00000
      2     -23.7009      2.00000
      3     -23.6988      2.00000
      4     -23.1116      2.00000
      5     -14.3515      2.00000
      6     -13.1001      2.00000
      7     -12.9925      2.00000
      8     -11.2866      2.00000
      9     -10.7327      2.00000
     10     -10.0786      2.00000
     11      -9.5000      2.00000
     12      -9.2078      2.00000
     13      -9.1504      2.00000
     14      -8.9820      2.00000
     15      -8.4321      2.00000
     16      -8.3162      2.00000
     17      -8.0040      2.00000
     18      -7.4755      2.00000
     19      -7.4155      2.00000
     20      -7.0124      2.00000
     21      -6.9284      2.00000
     22      -6.4893      2.00000
     23      -6.1243      2.01050
     24      -5.9614      2.06895
     25      -5.8416      1.92676
     26       0.1962      0.00000
     27       0.2448      0.00000
     28       0.5005      0.00000
     29       0.6031      0.00000
     30       0.8089      0.00000
     31       0.8838      0.00000
     32       1.4045      0.00000
     33       1.4900      0.00000
     34       1.6933      0.00000
     35       1.7504      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2664      2.00000
      2     -23.7009      2.00000
      3     -23.6987      2.00000
      4     -23.1116      2.00000
      5     -14.3502      2.00000
      6     -13.1044      2.00000
      7     -12.9925      2.00000
      8     -11.2785      2.00000
      9     -10.7305      2.00000
     10     -10.0842      2.00000
     11      -9.5070      2.00000
     12      -9.2154      2.00000
     13      -9.1488      2.00000
     14      -8.9822      2.00000
     15      -8.4325      2.00000
     16      -8.2959      2.00000
     17      -8.0134      2.00000
     18      -7.4627      2.00000
     19      -7.4155      2.00000
     20      -7.0156      2.00000
     21      -6.9263      2.00000
     22      -6.4955      2.00000
     23      -6.1236      2.01064
     24      -5.9735      2.06563
     25      -5.8394      1.91924
     26       0.2697      0.00000
     27       0.3788      0.00000
     28       0.5360      0.00000
     29       0.6542      0.00000
     30       0.8439      0.00000
     31       0.9258      0.00000
     32       1.2764      0.00000
     33       1.4411      0.00000
     34       1.4519      0.00000
     35       1.5596      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2663      2.00000
      2     -23.7009      2.00000
      3     -23.6989      2.00000
      4     -23.1116      2.00000
      5     -14.3503      2.00000
      6     -13.1042      2.00000
      7     -12.9924      2.00000
      8     -11.2786      2.00000
      9     -10.7307      2.00000
     10     -10.0850      2.00000
     11      -9.5064      2.00000
     12      -9.2152      2.00000
     13      -9.1495      2.00000
     14      -8.9826      2.00000
     15      -8.4318      2.00000
     16      -8.2954      2.00000
     17      -8.0142      2.00000
     18      -7.4628      2.00000
     19      -7.4153      2.00000
     20      -7.0151      2.00000
     21      -6.9241      2.00000
     22      -6.4960      2.00000
     23      -6.1262      2.01015
     24      -5.9740      2.06546
     25      -5.8366      1.90942
     26       0.2173      0.00000
     27       0.3739      0.00000
     28       0.5383      0.00000
     29       0.5905      0.00000
     30       0.9564      0.00000
     31       0.9735      0.00000
     32       1.2095      0.00000
     33       1.3724      0.00000
     34       1.5474      0.00000
     35       1.6604      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2665      2.00000
      2     -23.7008      2.00000
      3     -23.6988      2.00000
      4     -23.1116      2.00000
      5     -14.3515      2.00000
      6     -13.1002      2.00000
      7     -12.9926      2.00000
      8     -11.2867      2.00000
      9     -10.7323      2.00000
     10     -10.0777      2.00000
     11      -9.5004      2.00000
     12      -9.2081      2.00000
     13      -9.1509      2.00000
     14      -8.9816      2.00000
     15      -8.4317      2.00000
     16      -8.3166      2.00000
     17      -8.0040      2.00000
     18      -7.4755      2.00000
     19      -7.4157      2.00000
     20      -7.0129      2.00000
     21      -6.9288      2.00000
     22      -6.4888      2.00000
     23      -6.1226      2.01081
     24      -5.9605      2.06915
     25      -5.8454      1.93954
     26       0.2128      0.00000
     27       0.3404      0.00000
     28       0.5382      0.00000
     29       0.6497      0.00000
     30       0.8193      0.00000
     31       0.9778      0.00000
     32       1.2605      0.00000
     33       1.3973      0.00000
     34       1.4582      0.00000
     35       1.5829      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2660      2.00000
      2     -23.7005      2.00000
      3     -23.6985      2.00000
      4     -23.1112      2.00000
      5     -14.3501      2.00000
      6     -13.1041      2.00000
      7     -12.9922      2.00000
      8     -11.2781      2.00000
      9     -10.7301      2.00000
     10     -10.0839      2.00000
     11      -9.5066      2.00000
     12      -9.2150      2.00000
     13      -9.1496      2.00000
     14      -8.9817      2.00000
     15      -8.4311      2.00000
     16      -8.2955      2.00000
     17      -8.0135      2.00000
     18      -7.4621      2.00000
     19      -7.4150      2.00000
     20      -7.0151      2.00000
     21      -6.9242      2.00000
     22      -6.4951      2.00000
     23      -6.1245      2.01046
     24      -5.9721      2.06607
     25      -5.8400      1.92161
     26       0.3021      0.00000
     27       0.4163      0.00000
     28       0.5686      0.00000
     29       0.6369      0.00000
     30       0.9414      0.00000
     31       1.0364      0.00000
     32       1.2317      0.00000
     33       1.2502      0.00000
     34       1.4766      0.00000
     35       1.5652      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
 13.669 -16.748  -0.049  -0.024   0.006   0.062   0.030  -0.007
-16.748  20.549   0.063   0.030  -0.007  -0.079  -0.038   0.009
 -0.049   0.063 -10.247   0.010  -0.038  12.658  -0.013   0.050
 -0.024   0.030   0.010 -10.243   0.059  -0.013  12.652  -0.078
  0.006  -0.007  -0.038   0.059 -10.330   0.050  -0.078  12.768
  0.062  -0.079  12.658  -0.013   0.050 -15.555   0.017  -0.068
  0.030  -0.038  -0.013  12.652  -0.078   0.017 -15.547   0.105
 -0.007   0.009   0.050  -0.078  12.768  -0.068   0.105 -15.703
 total augmentation occupancy for first ion, spin component:           1
  2.992   0.563   0.171   0.081  -0.023   0.070   0.033  -0.009
  0.563   0.139   0.162   0.078  -0.019   0.032   0.015  -0.004
  0.171   0.162   2.272  -0.025   0.074   0.287  -0.014   0.052
  0.081   0.078  -0.025   2.279  -0.115  -0.014   0.284  -0.081
 -0.023  -0.019   0.074  -0.115   2.429   0.052  -0.081   0.400
  0.070   0.032   0.287  -0.014   0.052   0.041  -0.004   0.015
  0.033   0.015  -0.014   0.284  -0.081  -0.004   0.041  -0.023
 -0.009  -0.004   0.052  -0.081   0.400   0.015  -0.023   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      13.17836  1301.16064  -165.11404   -65.37441   -61.23174  -735.81900
  Hartree   749.68292  1728.08582   640.67794   -50.97440   -43.51244  -483.64107
  E(xc)    -204.70521  -203.98968  -204.99067    -0.15000    -0.17509    -0.63680
  Local   -1342.18441 -3586.62238 -1064.35876   115.92147   102.23561  1197.47930
  n-local    12.86234    13.63615    16.38987     1.27330     0.96405    -0.30909
  augment     7.80843     7.02234     7.72044    -0.15792    -0.11628     0.76940
  Kinetic   752.11506   734.97636   757.93781    -2.94523     0.49268    23.39544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.7094610      1.8023086     -4.2043559     -2.4071788     -1.3432123      1.2381734
  in kB       -5.9432144      2.8876180     -6.7361237     -3.8567273     -2.1520642      1.9837734
  external PRESSURE =      -3.2639067 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
 -----------------------------------------------------------------------------------------------
   -.403E+02 0.203E+03 0.716E+02   0.428E+02 -.224E+03 -.814E+02   -.217E+01 0.204E+02 0.984E+01   -.632E-04 0.140E-03 0.336E-03
   -.103E+03 -.359E+02 0.168E+03   0.100E+03 0.365E+02 -.185E+03   0.338E+01 -.560E+00 0.172E+02   0.280E-03 0.225E-03 -.442E-03
   0.639E+02 0.724E+02 -.191E+03   -.571E+02 -.788E+02 0.209E+03   -.689E+01 0.612E+01 -.179E+02   -.152E-03 -.142E-03 0.645E-03
   0.865E+02 -.144E+03 -.104E+02   -.944E+02 0.152E+03 0.361E+01   0.853E+01 -.808E+01 0.631E+01   0.703E-04 0.150E-03 0.329E-03
   0.120E+03 0.140E+03 -.111E+02   -.123E+03 -.143E+03 0.115E+02   0.229E+01 0.233E+01 -.210E+00   -.765E-03 0.407E-03 0.977E-03
   -.176E+03 0.749E+02 0.394E+02   0.179E+03 -.743E+02 -.398E+02   -.299E+01 -.862E+00 0.413E+00   0.518E-03 0.113E-02 -.392E-03
   0.113E+03 -.823E+02 -.145E+03   -.114E+03 0.831E+02 0.147E+03   0.140E+01 -.962E+00 -.214E+01   -.283E-03 -.808E-03 0.758E-03
   -.726E+02 -.159E+03 0.588E+02   0.797E+02 0.160E+03 -.607E+02   -.726E+01 -.815E+00 0.249E+01   0.739E-03 -.340E-03 -.562E-03
   0.108E+02 0.422E+02 -.293E+02   -.109E+02 -.447E+02 0.311E+02   0.299E-01 0.253E+01 -.195E+01   -.687E-04 -.315E-04 0.577E-04
   0.461E+02 0.149E+02 0.269E+02   -.484E+02 -.148E+02 -.287E+02   0.241E+01 -.959E-01 0.194E+01   -.769E-04 0.429E-05 0.576E-04
   -.325E+02 0.219E+02 0.403E+02   0.339E+02 -.232E+02 -.428E+02   -.135E+01 0.116E+01 0.267E+01   0.879E-04 0.184E-04 -.934E-04
   -.467E+02 0.517E+01 -.286E+02   0.487E+02 -.500E+01 0.310E+02   -.201E+01 -.362E+00 -.234E+01   0.857E-04 0.671E-04 0.426E-04
   0.516E+02 -.134E+02 -.122E+02   -.546E+02 0.138E+02 0.120E+02   0.312E+01 -.430E+00 0.762E-01   -.724E-04 -.312E-04 0.968E-04
   -.506E+01 -.221E+02 -.496E+02   0.629E+01 0.232E+02 0.523E+02   -.114E+01 -.113E+01 -.276E+01   -.219E-04 -.371E-05 0.721E-04
   0.333E+01 -.401E+02 0.279E+02   -.145E+01 0.437E+02 -.313E+02   -.231E+01 -.279E+01 0.326E+01   0.237E-04 0.101E-03 -.662E-05
   -.858E+01 -.297E+02 0.455E+02   0.838E+01 0.309E+02 -.482E+02   -.262E+00 -.123E+01 0.287E+01   0.558E-04 0.184E-04 -.459E-04
   -.401E+02 -.327E+02 -.186E+02   0.421E+02 0.341E+02 0.203E+02   -.213E+01 -.149E+01 -.174E+01   0.399E-04 0.244E-04 -.945E-05
   0.337E+02 -.320E+02 0.290E+01   -.367E+02 0.304E+02 0.836E-01   0.290E+01 0.250E+01 -.331E+01   -.191E-05 0.222E-03 -.619E-04
 -----------------------------------------------------------------------------------------------
   0.446E+01 -.163E+02 -.148E+02   0.426E-13 0.142E-13 0.181E-13   -.445E+01 0.163E+02 0.148E+02   0.395E-03 0.115E-02 0.176E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68804      2.19561      4.83764         0.258441      0.216291      0.046865
      5.39255      4.67965      4.06369         0.273236      0.015174     -0.073400
      3.30316      3.58151      6.74456        -0.039972     -0.321627      0.006971
      3.65302      5.91053      5.54295         0.652151     -0.076169     -0.477009
      3.31147      2.27170      5.74147        -0.146991     -0.054325      0.189260
      5.94193      3.19472      4.43234        -0.035148     -0.304367      0.001167
      2.95211      5.18106      6.82545        -0.008474     -0.183553      0.015843
      4.98029      6.20166      4.51302        -0.130414     -0.610330      0.576984
      3.29042      1.08426      6.63434        -0.042431     -0.059516     -0.104819
      2.14023      2.32352      4.80455         0.137470     -0.000517      0.127990
      6.57393      2.64596      3.20452         0.032938     -0.102302      0.079132
      6.90759      3.35310      5.56381        -0.039108     -0.185369     -0.005514
      1.47540      5.38919      6.77495         0.071385      0.012245     -0.116844
      3.48927      5.71093      8.10543         0.090058      0.010947     -0.016166
      3.68929      7.83698      4.25423        -0.433112      0.766900     -0.142974
      5.03517      6.82485      3.15274        -0.458800      0.028479      0.210980
      5.99520      6.90824      5.35412        -0.086074     -0.086443      0.002681
      3.28180      7.43172      4.76077        -0.095154      0.934481     -0.321148
 -----------------------------------------------------------------------------------
    total drift:                                0.011362      0.001463     -0.010508


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.2437662721 eV

  energy  without entropy=      -90.2726769047  energy(sigma->0) =      -90.25340315
 


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




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



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        1.239   2.962   0.005   4.206
    2        1.237   2.985   0.005   4.227
    3        1.236   2.974   0.005   4.216
    4        1.235   2.974   0.004   4.214
    5        0.672   0.951   0.300   1.923
    6        0.673   0.961   0.309   1.943
    7        0.672   0.961   0.313   1.946
    8        0.666   0.918   0.289   1.874
    9        0.153   0.001   0.000   0.153
   10        0.151   0.001   0.000   0.151
   11        0.152   0.001   0.000   0.153
   12        0.151   0.001   0.000   0.152
   13        0.152   0.001   0.000   0.153
   14        0.153   0.001   0.000   0.153
   15        0.162   0.001   0.000   0.163
   16        0.151   0.001   0.000   0.151
   17        0.151   0.001   0.000   0.151
   18        0.151   0.002   0.000   0.153
--------------------------------------------------
tot           9.16   15.69    1.23   26.08
 

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

   base      :      30000. kBytes
   nonlr-proj:       1514. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      161.376
                            User time (sec):      160.548
                          System time (sec):        0.828
                         Elapsed time (sec):      161.528
  
                   Maximum memory used (kb):      893896.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       144399
                          Major page faults:            0
                 Voluntary context switches:         3266