iterations/neb0_image04_iter54_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  22:59:32
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.468  0.227  0.482-   5 1.65   6 1.65
   2  0.521  0.477  0.400-   6 1.65   8 1.66
   3  0.331  0.370  0.666-   7 1.63   5 1.65
   4  0.336  0.611  0.578-  18 0.96   7 1.64
   5  0.331  0.235  0.572-   9 1.48  10 1.49   1 1.65   3 1.65
   6  0.588  0.332  0.439-  11 1.49  12 1.50   2 1.65   1 1.65
   7  0.278  0.520  0.701-  14 1.48  13 1.49   3 1.63   4 1.64
   8  0.521  0.644  0.405-  16 1.49  15 1.49  17 1.50   2 1.66
   9  0.332  0.119  0.665-   5 1.48
  10  0.213  0.233  0.481-   5 1.49
  11  0.654  0.269  0.321-   6 1.49
  12  0.687  0.346  0.550-   6 1.50
  13  0.129  0.527  0.703-   7 1.49
  14  0.339  0.564  0.828-   7 1.48
  15  0.396  0.724  0.398-   8 1.49
  16  0.577  0.686  0.274-   8 1.49
  17  0.599  0.692  0.524-   8 1.50
  18  0.310  0.698  0.545-   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)
     0.468230990  0.226656350  0.481781420
     0.521433660  0.477317870  0.399860490
     0.331329750  0.370080480  0.665823360
     0.336203660  0.611251190  0.577871230
     0.330922290  0.234736040  0.572106160
     0.587920160  0.331846660  0.438599120
     0.277555450  0.520123310  0.700517090
     0.521329480  0.643544760  0.405202400
     0.331504340  0.118964840  0.665049300
     0.212844490  0.233121510  0.480607770
     0.654295920  0.268861680  0.320853280
     0.687110000  0.345929320  0.550462410
     0.128800720  0.527014940  0.703021940
     0.339072780  0.563942440  0.828201190
     0.395839600  0.724042690  0.398256900
     0.577340210  0.685640910  0.273596230
     0.598511280  0.691667070  0.524104720
     0.309841330  0.697775900  0.545143010

  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) 
   0.46823099  0.22665635  0.48178142
   0.52143366  0.47731787  0.39986049
   0.33132975  0.37008048  0.66582336
   0.33620366  0.61125119  0.57787123
   0.33092229  0.23473604  0.57210616
   0.58792016  0.33184666  0.43859912
   0.27755545  0.52012331  0.70051709
   0.52132948  0.64354476  0.40520240
   0.33150434  0.11896484  0.66504930
   0.21284449  0.23312151  0.48060777
   0.65429592  0.26886168  0.32085328
   0.68711000  0.34592932  0.55046241
   0.12880072  0.52701494  0.70302194
   0.33907278  0.56394244  0.82820119
   0.39583960  0.72404269  0.39825690
   0.57734021  0.68564091  0.27359623
   0.59851128  0.69166707  0.52410472
   0.30984133  0.69777590  0.54514301
 
 position of ions in cartesian coordinates  (Angst):
   4.68230990  2.26656350  4.81781420
   5.21433660  4.77317870  3.99860490
   3.31329750  3.70080480  6.65823360
   3.36203660  6.11251190  5.77871230
   3.30922290  2.34736040  5.72106160
   5.87920160  3.31846660  4.38599120
   2.77555450  5.20123310  7.00517090
   5.21329480  6.43544760  4.05202400
   3.31504340  1.18964840  6.65049300
   2.12844490  2.33121510  4.80607770
   6.54295920  2.68861680  3.20853280
   6.87110000  3.45929320  5.50462410
   1.28800720  5.27014940  7.03021940
   3.39072780  5.63942440  8.28201190
   3.95839600  7.24042690  3.98256900
   5.77340210  6.85640910  2.73596230
   5.98511280  6.91667070  5.24104720
   3.09841330  6.97775900  5.45143010
 


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


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

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

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

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

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


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

   base      :      30000. kBytes
   nonlr-proj:       1517. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =100   NGY  =100   NGZ  =100)
  gives a total of  35937 points

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


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


 Maximum index for non-local projection operator         1345
 Maximum index for augmentation-charges         4058 (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) : 0.3711811E+03  (-0.1431639E+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  =      1059.59481957
  -Hartree energ DENC   =     -2851.89618633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.29636687
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.00923919
  eigenvalues    EBANDS =      -269.52952446
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       371.18105445 eV

  energy without entropy =      371.19029365  energy(sigma->0) =      371.18413419


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




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



 eigenvalue-minimisations  :   861
 total energy-change (2. order) :-0.3666103E+03  (-0.3539557E+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  =      1059.59481957
  -Hartree energ DENC   =     -2851.89618633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.29636687
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00233442
  eigenvalues    EBANDS =      -636.15138521
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.57076732 eV

  energy without entropy =        4.56843290  energy(sigma->0) =        4.56998918


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




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



 eigenvalue-minimisations  :   677
 total energy-change (2. order) :-0.9971846E+02  (-0.9938447E+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  =      1059.59481957
  -Hartree energ DENC   =     -2851.89618633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.29636687
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02738643
  eigenvalues    EBANDS =      -735.89489839
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14769385 eV

  energy without entropy =      -95.17508028  energy(sigma->0) =      -95.15682266


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.4497535E+01  (-0.4486863E+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  =      1059.59481957
  -Hartree energ DENC   =     -2851.89618633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.29636687
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.03452992
  eigenvalues    EBANDS =      -740.39957680
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -99.64522878 eV

  energy without entropy =      -99.67975870  energy(sigma->0) =      -99.65673875


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.8772879E-01  (-0.8768454E-01)
 number of electron      50.0000073 magnetization 
 augmentation part        2.6778736 magnetization 

 Broyden mixing:
  rms(total) = 0.22192E+01    rms(broyden)= 0.22182E+01
  rms(prec ) = 0.27267E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -2851.89618633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.29636687
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.03426715
  eigenvalues    EBANDS =      -740.48704282
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -99.73295757 eV

  energy without entropy =      -99.76722472  energy(sigma->0) =      -99.74437995


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




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



 eigenvalue-minimisations  :   690
 total energy-change (2. order) : 0.8506996E+01  (-0.3010105E+01)
 number of electron      50.0000061 magnetization 
 augmentation part        2.1233782 magnetization 

 Broyden mixing:
  rms(total) = 0.11601E+01    rms(broyden)= 0.11597E+01
  rms(prec ) = 0.12954E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1786
  1.1786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -2954.31079476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.93120578
  PAW double counting   =      3098.93583974    -3037.34416878
  entropy T*S    EENTRO =         0.02381405
  eigenvalues    EBANDS =      -634.69182830
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.22596152 eV

  energy without entropy =      -91.24977556  energy(sigma->0) =      -91.23389953


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.8397122E+00  (-0.1781014E+00)
 number of electron      50.0000059 magnetization 
 augmentation part        2.0329974 magnetization 

 Broyden mixing:
  rms(total) = 0.47979E+00    rms(broyden)= 0.47972E+00
  rms(prec ) = 0.58867E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2654
  1.1328  1.3979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -2981.21049614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.02764309
  PAW double counting   =      4722.29494910    -4660.83268842
  entropy T*S    EENTRO =         0.02473407
  eigenvalues    EBANDS =      -608.92036174
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38624927 eV

  energy without entropy =      -90.41098334  energy(sigma->0) =      -90.39449396


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.3960157E+00  (-0.5591349E-01)
 number of electron      50.0000061 magnetization 
 augmentation part        2.0554264 magnetization 

 Broyden mixing:
  rms(total) = 0.16746E+00    rms(broyden)= 0.16745E+00
  rms(prec ) = 0.23232E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4659
  2.1846  1.1066  1.1066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -2996.47252338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.24963153
  PAW double counting   =      5423.50448116    -5362.04512654
  entropy T*S    EENTRO =         0.02498193
  eigenvalues    EBANDS =      -594.48164902
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.99023354 eV

  energy without entropy =      -90.01521548  energy(sigma->0) =      -89.99856086


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.9548204E-01  (-0.1380446E-01)
 number of electron      50.0000061 magnetization 
 augmentation part        2.0587114 magnetization 

 Broyden mixing:
  rms(total) = 0.44115E-01    rms(broyden)= 0.44092E-01
  rms(prec ) = 0.91598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5078
  2.3679  1.1081  1.1081  1.4472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3012.87799596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.26467792
  PAW double counting   =      5711.25675061    -5649.85097165
  entropy T*S    EENTRO =         0.02143968
  eigenvalues    EBANDS =      -578.93862287
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.89475151 eV

  energy without entropy =      -89.91619119  energy(sigma->0) =      -89.90189807


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.9771545E-02  (-0.4908637E-02)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0477506 magnetization 

 Broyden mixing:
  rms(total) = 0.33302E-01    rms(broyden)= 0.33287E-01
  rms(prec ) = 0.59183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6043
  2.3776  2.3776  0.9487  1.1588  1.1588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3022.10748945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.63875878
  PAW double counting   =      5743.16661932    -5681.77457112
  entropy T*S    EENTRO =         0.01828442
  eigenvalues    EBANDS =      -570.05655268
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.88497996 eV

  energy without entropy =      -89.90326439  energy(sigma->0) =      -89.89107477


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




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



 eigenvalue-minimisations  :   629
 total energy-change (2. order) :-0.3849571E-02  (-0.1253360E-02)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0541492 magnetization 

 Broyden mixing:
  rms(total) = 0.14136E-01    rms(broyden)= 0.14130E-01
  rms(prec ) = 0.32809E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5697
  2.6404  2.2212  0.9516  1.2852  1.1598  1.1598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3023.69222720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.56975791
  PAW double counting   =      5672.65386046    -5611.21447753
  entropy T*S    EENTRO =         0.01805234
  eigenvalues    EBANDS =      -568.45376629
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.88882953 eV

  energy without entropy =      -89.90688187  energy(sigma->0) =      -89.89484698


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




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



 eigenvalue-minimisations  :   658
 total energy-change (2. order) :-0.1702795E-02  (-0.3190508E-03)
 number of electron      50.0000061 magnetization 
 augmentation part        2.0538838 magnetization 

 Broyden mixing:
  rms(total) = 0.11777E-01    rms(broyden)= 0.11775E-01
  rms(prec ) = 0.23071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6343
  2.9432  2.6173  0.9313  1.2831  1.2831  1.1910  1.1910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3026.51567272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.67083694
  PAW double counting   =      5686.36894334    -5624.92778316
  entropy T*S    EENTRO =         0.01757414
  eigenvalues    EBANDS =      -565.73440165
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.89053233 eV

  energy without entropy =      -89.90810647  energy(sigma->0) =      -89.89639038


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




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



 eigenvalue-minimisations  :   778
 total energy-change (2. order) :-0.4796607E-02  (-0.3032822E-03)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0508437 magnetization 

 Broyden mixing:
  rms(total) = 0.72139E-02    rms(broyden)= 0.72100E-02
  rms(prec ) = 0.13055E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7664
  4.0802  2.4684  2.3177  0.9487  1.1061  1.1061  1.0519  1.0519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3028.35350146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.68998543
  PAW double counting   =      5680.55327621    -5619.10889728
  entropy T*S    EENTRO =         0.01668824
  eigenvalues    EBANDS =      -563.92285084
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.89532894 eV

  energy without entropy =      -89.91201718  energy(sigma->0) =      -89.90089168


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




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



 eigenvalue-minimisations  :   677
 total energy-change (2. order) :-0.2654603E-02  (-0.9338099E-04)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0509793 magnetization 

 Broyden mixing:
  rms(total) = 0.57380E-02    rms(broyden)= 0.57369E-02
  rms(prec ) = 0.89305E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7020
  4.4896  2.5418  2.2831  1.1445  1.1445  1.0219  0.8985  0.8969  0.8969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3029.22895377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.70834556
  PAW double counting   =      5685.54119326    -5624.09415776
  entropy T*S    EENTRO =         0.01668601
  eigenvalues    EBANDS =      -563.07106760
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.89798354 eV

  energy without entropy =      -89.91466955  energy(sigma->0) =      -89.90354554


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.2010358E-02  (-0.5269677E-04)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0517291 magnetization 

 Broyden mixing:
  rms(total) = 0.23695E-02    rms(broyden)= 0.23671E-02
  rms(prec ) = 0.47911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8283
  5.4678  2.7138  2.1325  1.6163  1.1640  1.1640  0.9157  1.0025  1.0529  1.0529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3029.31586565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.70245067
  PAW double counting   =      5682.04118459    -5620.59458019
  entropy T*S    EENTRO =         0.01687026
  eigenvalues    EBANDS =      -562.98002435
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.89999390 eV

  energy without entropy =      -89.91686416  energy(sigma->0) =      -89.90561732


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




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



 eigenvalue-minimisations  :   666
 total energy-change (2. order) :-0.1823150E-02  (-0.2785804E-04)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0524031 magnetization 

 Broyden mixing:
  rms(total) = 0.29185E-02    rms(broyden)= 0.29175E-02
  rms(prec ) = 0.41473E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8694
  6.0626  2.8792  2.4884  1.8218  1.1365  1.1365  1.1033  0.9373  1.0060  0.9959
  0.9959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3029.29595216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.69143001
  PAW double counting   =      5680.78223049    -5619.33500762
  entropy T*S    EENTRO =         0.01691115
  eigenvalues    EBANDS =      -562.99139968
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.90181705 eV

  energy without entropy =      -89.91872820  energy(sigma->0) =      -89.90745410


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




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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.6940754E-03  (-0.5134307E-05)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0522066 magnetization 

 Broyden mixing:
  rms(total) = 0.20190E-02    rms(broyden)= 0.20189E-02
  rms(prec ) = 0.27121E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9747
  6.8310  3.2826  2.3933  2.3933  1.0782  1.0782  1.3467  1.1411  1.1411  1.1334
  0.9242  0.9529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3029.38990177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.69413834
  PAW double counting   =      5682.88572344    -5621.43958122
  entropy T*S    EENTRO =         0.01687372
  eigenvalues    EBANDS =      -562.89973440
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.90251112 eV

  energy without entropy =      -89.91938484  energy(sigma->0) =      -89.90813570


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




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



 eigenvalue-minimisations  :   647
 total energy-change (2. order) :-0.5028022E-03  (-0.1754104E-04)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0518777 magnetization 

 Broyden mixing:
  rms(total) = 0.14428E-02    rms(broyden)= 0.14412E-02
  rms(prec ) = 0.18649E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8992
  6.9626  3.6011  2.5344  2.1840  1.1021  1.1021  1.2711  1.1293  1.1293  0.9100
  0.9100  0.9266  0.9266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3029.35841032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.69138724
  PAW double counting   =      5683.83701278    -5622.39078038
  entropy T*S    EENTRO =         0.01679122
  eigenvalues    EBANDS =      -562.92898524
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.90301392 eV

  energy without entropy =      -89.91980515  energy(sigma->0) =      -89.90861100


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




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



 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1791526E-04  (-0.1340196E-05)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0519130 magnetization 

 Broyden mixing:
  rms(total) = 0.87723E-03    rms(broyden)= 0.87715E-03
  rms(prec ) = 0.11582E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9337
  7.3014  3.7223  2.5626  2.2171  1.2948  1.2948  1.5246  1.0457  1.0457  1.1113
  1.1113  1.0008  0.9196  0.9196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3029.35261050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.69099282
  PAW double counting   =      5683.72577886    -5622.27954446
  entropy T*S    EENTRO =         0.01682387
  eigenvalues    EBANDS =      -562.93444320
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.90303184 eV

  energy without entropy =      -89.91985571  energy(sigma->0) =      -89.90863980


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




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



 eigenvalue-minimisations  :   617
 total energy-change (2. order) :-0.1190163E-03  (-0.6252240E-05)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0519564 magnetization 

 Broyden mixing:
  rms(total) = 0.10956E-02    rms(broyden)= 0.10946E-02
  rms(prec ) = 0.14029E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9362
  7.6185  4.2945  2.5888  2.4805  1.8735  1.0364  1.0364  1.1407  1.1407  1.1905
  0.9182  0.9370  0.9370  0.9249  0.9249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3029.34858873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.69120216
  PAW double counting   =      5684.06077238    -5622.61462722
  entropy T*S    EENTRO =         0.01686236
  eigenvalues    EBANDS =      -562.93874258
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.90315086 eV

  energy without entropy =      -89.92001322  energy(sigma->0) =      -89.90877164


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




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



 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3346589E-04  (-0.8559628E-06)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0519149 magnetization 

 Broyden mixing:
  rms(total) = 0.54141E-03    rms(broyden)= 0.54136E-03
  rms(prec ) = 0.68500E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9121
  7.6828  4.5283  2.7134  2.4891  1.9581  0.9408  0.9408  1.0566  1.0566  1.1458
  1.1458  1.2568  0.9782  0.9782  0.9002  0.8226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3029.34628466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.69127500
  PAW double counting   =      5684.21409629    -5622.76800444
  entropy T*S    EENTRO =         0.01683697
  eigenvalues    EBANDS =      -562.94107425
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.90318432 eV

  energy without entropy =      -89.92002129  energy(sigma->0) =      -89.90879664


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




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



 eigenvalue-minimisations  :   442
 total energy-change (2. order) :-0.1740271E-04  (-0.1175752E-05)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0518723 magnetization 

 Broyden mixing:
  rms(total) = 0.26713E-03    rms(broyden)= 0.26650E-03
  rms(prec ) = 0.33013E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8835
  7.7578  4.6394  2.7982  2.4718  2.0677  1.0080  1.0080  1.3940  1.0467  1.0467
  1.1184  1.1184  1.0078  1.0078  0.9179  0.8057  0.8057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3029.34835464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.69145252
  PAW double counting   =      5684.06669331    -5622.62060209
  entropy T*S    EENTRO =         0.01683011
  eigenvalues    EBANDS =      -562.93919169
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.90320172 eV

  energy without entropy =      -89.92003183  energy(sigma->0) =      -89.90881176


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




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



 eigenvalue-minimisations  :   453
 total energy-change (2. order) :-0.1140842E-04  (-0.3321021E-06)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0518805 magnetization 

 Broyden mixing:
  rms(total) = 0.36446E-03    rms(broyden)= 0.36438E-03
  rms(prec ) = 0.45910E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8901
  7.8325  4.8006  2.8914  2.6238  2.1124  1.7110  0.9530  0.9530  1.0490  1.0490
  1.1721  1.1721  1.1344  1.1344  0.9325  0.9325  0.7844  0.7844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3029.34824037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.69147442
  PAW double counting   =      5683.86865045    -5622.42251056
  entropy T*S    EENTRO =         0.01682590
  eigenvalues    EBANDS =      -562.93938374
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.90321313 eV

  energy without entropy =      -89.92003903  energy(sigma->0) =      -89.90882177


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------



 eigenvalue-minimisations  :   450
 total energy-change (2. order) :-0.4543075E-05  (-0.1139301E-06)
 number of electron      50.0000060 magnetization 
 augmentation part        2.0518805 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1059.59481957
  -Hartree energ DENC   =     -3029.34236434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.69116168
  PAW double counting   =      5683.65513453    -5622.20892284
  entropy T*S    EENTRO =         0.01683385
  eigenvalues    EBANDS =      -562.94503132
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.90321768 eV

  energy without entropy =      -89.92005153  energy(sigma->0) =      -89.90882896


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




 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 -79.5702       2 -79.5021       3 -79.7486       4 -79.9518       5 -93.1304
       6 -93.0439       7 -93.1388       8 -92.6246       9 -39.6408      10 -39.6882
      11 -39.5113      12 -39.5265      13 -39.7973      14 -39.6977      15 -39.5746
      16 -39.1151      17 -39.5164      18 -44.3195
 
 
 
 E-fermi :  -5.6166     XC(G=0):  -2.6168     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5325      2.00000
      2     -23.9907      2.00000
      3     -23.6208      2.00000
      4     -23.2312      2.00000
      5     -14.2495      2.00000
      6     -13.4079      2.00000
      7     -12.8376      2.00000
      8     -11.5218      2.00000
      9     -10.4895      2.00000
     10     -10.1169      2.00000
     11      -9.4196      2.00000
     12      -9.3246      2.00000
     13      -8.8753      2.00000
     14      -8.8326      2.00000
     15      -8.3101      2.00000
     16      -8.2045      2.00000
     17      -7.9156      2.00000
     18      -7.2963      2.00000
     19      -7.1981      2.00000
     20      -7.0007      2.00000
     21      -6.8621      2.00000
     22      -6.2410      2.00009
     23      -6.1992      2.00030
     24      -6.0050      2.01919
     25      -5.7777      1.98298
     26      -0.0059      0.00000
     27       0.2148      0.00000
     28       0.3703      0.00000
     29       0.6445      0.00000
     30       0.9020      0.00000
     31       1.1970      0.00000
     32       1.3145      0.00000
     33       1.5096      0.00000
     34       1.5976      0.00000
     35       1.7093      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5330      2.00000
      2     -23.9914      2.00000
      3     -23.6213      2.00000
      4     -23.2317      2.00000
      5     -14.2497      2.00000
      6     -13.4083      2.00000
      7     -12.8379      2.00000
      8     -11.5225      2.00000
      9     -10.4882      2.00000
     10     -10.1179      2.00000
     11      -9.4215      2.00000
     12      -9.3249      2.00000
     13      -8.8747      2.00000
     14      -8.8327      2.00000
     15      -8.3104      2.00000
     16      -8.2053      2.00000
     17      -7.9167      2.00000
     18      -7.2969      2.00000
     19      -7.1995      2.00000
     20      -7.0029      2.00000
     21      -6.8631      2.00000
     22      -6.2420      2.00009
     23      -6.1963      2.00033
     24      -6.0070      2.01861
     25      -5.7806      1.99019
     26       0.1723      0.00000
     27       0.2253      0.00000
     28       0.4064      0.00000
     29       0.6382      0.00000
     30       0.7401      0.00000
     31       0.9893      0.00000
     32       1.2445      0.00000
     33       1.4222      0.00000
     34       1.6020      0.00000
     35       1.7131      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.5330      2.00000
      2     -23.9912      2.00000
      3     -23.6213      2.00000
      4     -23.2318      2.00000
      5     -14.2490      2.00000
      6     -13.4084      2.00000
      7     -12.8397      2.00000
      8     -11.5221      2.00000
      9     -10.4853      2.00000
     10     -10.1176      2.00000
     11      -9.4197      2.00000
     12      -9.3335      2.00000
     13      -8.8741      2.00000
     14      -8.8323      2.00000
     15      -8.3110      2.00000
     16      -8.2072      2.00000
     17      -7.9163      2.00000
     18      -7.2985      2.00000
     19      -7.1937      2.00000
     20      -6.9995      2.00000
     21      -6.8594      2.00000
     22      -6.2380      2.00010
     23      -6.2005      2.00029
     24      -6.0140      2.01666
     25      -5.7735      1.97215
     26      -0.0124      0.00000
     27       0.2799      0.00000
     28       0.3240      0.00000
     29       0.6604      0.00000
     30       0.9880      0.00000
     31       1.0186      0.00000
     32       1.1887      0.00000
     33       1.5521      0.00000
     34       1.5848      0.00000
     35       1.6608      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5330      2.00000
      2     -23.9912      2.00000
      3     -23.6213      2.00000
      4     -23.2317      2.00000
      5     -14.2498      2.00000
      6     -13.4081      2.00000
      7     -12.8380      2.00000
      8     -11.5226      2.00000
      9     -10.4892      2.00000
     10     -10.1174      2.00000
     11      -9.4203      2.00000
     12      -9.3247      2.00000
     13      -8.8759      2.00000
     14      -8.8337      2.00000
     15      -8.3100      2.00000
     16      -8.2052      2.00000
     17      -7.9171      2.00000
     18      -7.2966      2.00000
     19      -7.1994      2.00000
     20      -7.0015      2.00000
     21      -6.8618      2.00000
     22      -6.2422      2.00009
     23      -6.2011      2.00029
     24      -6.0039      2.01951
     25      -5.7790      1.98609
     26       0.0995      0.00000
     27       0.2104      0.00000
     28       0.3992      0.00000
     29       0.6053      0.00000
     30       0.8080      0.00000
     31       1.1987      0.00000
     32       1.2790      0.00000
     33       1.4432      0.00000
     34       1.5470      0.00000
     35       1.7153      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.5329      2.00000
      2     -23.9913      2.00000
      3     -23.6212      2.00000
      4     -23.2317      2.00000
      5     -14.2490      2.00000
      6     -13.4084      2.00000
      7     -12.8397      2.00000
      8     -11.5223      2.00000
      9     -10.4837      2.00000
     10     -10.1181      2.00000
     11      -9.4213      2.00000
     12      -9.3332      2.00000
     13      -8.8729      2.00000
     14      -8.8317      2.00000
     15      -8.3107      2.00000
     16      -8.2075      2.00000
     17      -7.9169      2.00000
     18      -7.2980      2.00000
     19      -7.1939      2.00000
     20      -7.0011      2.00000
     21      -6.8597      2.00000
     22      -6.2382      2.00010
     23      -6.1970      2.00032
     24      -6.0155      2.01625
     25      -5.7760      1.97856
     26       0.1012      0.00000
     27       0.3162      0.00000
     28       0.4158      0.00000
     29       0.5764      0.00000
     30       0.8002      0.00000
     31       1.1464      0.00000
     32       1.1810      0.00000
     33       1.3438      0.00000
     34       1.4558      0.00000
     35       1.6386      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.5329      2.00000
      2     -23.9913      2.00000
      3     -23.6214      2.00000
      4     -23.2317      2.00000
      5     -14.2489      2.00000
      6     -13.4084      2.00000
      7     -12.8397      2.00000
      8     -11.5222      2.00000
      9     -10.4848      2.00000
     10     -10.1177      2.00000
     11      -9.4201      2.00000
     12      -9.3330      2.00000
     13      -8.8742      2.00000
     14      -8.8327      2.00000
     15      -8.3103      2.00000
     16      -8.2075      2.00000
     17      -7.9168      2.00000
     18      -7.2978      2.00000
     19      -7.1941      2.00000
     20      -6.9998      2.00000
     21      -6.8584      2.00000
     22      -6.2384      2.00010
     23      -6.2017      2.00028
     24      -6.0124      2.01709
     25      -5.7741      1.97372
     26       0.0283      0.00000
     27       0.2399      0.00000
     28       0.4437      0.00000
     29       0.6812      0.00000
     30       0.9047      0.00000
     31       1.0327      0.00000
     32       1.2924      0.00000
     33       1.4005      0.00000
     34       1.5020      0.00000
     35       1.5594      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5330      2.00000
      2     -23.9912      2.00000
      3     -23.6212      2.00000
      4     -23.2317      2.00000
      5     -14.2498      2.00000
      6     -13.4082      2.00000
      7     -12.8380      2.00000
      8     -11.5227      2.00000
      9     -10.4877      2.00000
     10     -10.1179      2.00000
     11      -9.4219      2.00000
     12      -9.3245      2.00000
     13      -8.8748      2.00000
     14      -8.8331      2.00000
     15      -8.3099      2.00000
     16      -8.2057      2.00000
     17      -7.9174      2.00000
     18      -7.2963      2.00000
     19      -7.1996      2.00000
     20      -7.0028      2.00000
     21      -6.8621      2.00000
     22      -6.2425      2.00009
     23      -6.1974      2.00032
     24      -6.0054      2.01907
     25      -5.7813      1.99172
     26       0.1838      0.00000
     27       0.2598      0.00000
     28       0.4869      0.00000
     29       0.6341      0.00000
     30       0.8097      0.00000
     31       0.9710      0.00000
     32       1.2115      0.00000
     33       1.3571      0.00000
     34       1.5648      0.00000
     35       1.6892      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.5326      2.00000
      2     -23.9908      2.00000
      3     -23.6209      2.00000
      4     -23.2314      2.00000
      5     -14.2487      2.00000
      6     -13.4082      2.00000
      7     -12.8394      2.00000
      8     -11.5221      2.00000
      9     -10.4830      2.00000
     10     -10.1178      2.00000
     11      -9.4213      2.00000
     12      -9.3326      2.00000
     13      -8.8728      2.00000
     14      -8.8319      2.00000
     15      -8.3097      2.00000
     16      -8.2076      2.00000
     17      -7.9170      2.00000
     18      -7.2969      2.00000
     19      -7.1935      2.00000
     20      -7.0004      2.00000
     21      -6.8583      2.00000
     22      -6.2381      2.00010
     23      -6.1976      2.00031
     24      -6.0136      2.01678
     25      -5.7758      1.97824
     26       0.1198      0.00000
     27       0.2932      0.00000
     28       0.4729      0.00000
     29       0.6006      0.00000
     30       0.9096      0.00000
     31       1.1493      0.00000
     32       1.2539      0.00000
     33       1.3460      0.00000
     34       1.3986      0.00000
     35       1.6571      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
 13.658 -16.733  -0.052  -0.023   0.009   0.066   0.029  -0.012
-16.733  20.531   0.066   0.029  -0.012  -0.084  -0.037   0.015
 -0.052   0.066 -10.238   0.012  -0.038  12.644  -0.016   0.051
 -0.023   0.029   0.012 -10.230   0.060  -0.016  12.634  -0.080
  0.009  -0.012  -0.038   0.060 -10.312   0.051  -0.080  12.743
  0.066  -0.084  12.644  -0.016   0.051 -15.535   0.021  -0.069
  0.029  -0.037  -0.016  12.634  -0.080   0.021 -15.521   0.107
 -0.012   0.015   0.051  -0.080  12.743  -0.069   0.107 -15.668
 total augmentation occupancy for first ion, spin component:           1
  2.996   0.565   0.182   0.078  -0.033   0.074   0.032  -0.013
  0.565   0.140   0.171   0.075  -0.031   0.034   0.015  -0.006
  0.182   0.171   2.281  -0.027   0.074   0.294  -0.017   0.053
  0.078   0.075  -0.027   2.286  -0.115  -0.017   0.286  -0.082
 -0.033  -0.031   0.074  -0.115   2.426   0.053  -0.082   0.395
  0.074   0.034   0.294  -0.017   0.053   0.043  -0.005   0.015
  0.032   0.015  -0.017   0.286  -0.082  -0.005   0.042  -0.023
 -0.013  -0.006   0.053  -0.082   0.395   0.015  -0.023   0.072


------------------------ 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     -65.21824  1254.81405  -130.00311   -75.77587   -89.54581  -683.43695
  Hartree   710.65570  1629.60422   689.08083   -44.16104   -48.14227  -487.37015
  E(xc)    -204.51124  -203.48763  -204.55454    -0.05594    -0.21764    -0.50663
  Local   -1234.88128 -3424.18067 -1154.63711   113.36516   129.24415  1158.35716
  n-local    15.19367    15.58015    16.17934    -1.63145     0.44468     0.92451
  augment     7.99179     5.90408     8.14377     0.60736     0.40871     0.36593
  Kinetic   761.17364   710.68823   766.78314     8.86487     6.42367     9.64651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.0628947     -3.5445203     -1.4746253      1.2130724     -1.3845122     -2.0196362
  in kB       -3.3051231     -5.6789501     -2.3626113      1.9435572     -2.2182340     -3.2358154
  external PRESSURE =      -3.7822282 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
 -----------------------------------------------------------------------------------------------
   -.458E+02 0.204E+03 0.678E+02   0.496E+02 -.225E+03 -.773E+02   -.387E+01 0.215E+02 0.956E+01   0.232E-03 -.134E-02 -.673E-03
   -.520E+02 -.367E+02 0.143E+03   0.397E+02 0.334E+02 -.152E+03   0.123E+02 0.342E+01 0.903E+01   -.562E-05 -.290E-03 -.476E-03
   0.445E+02 0.692E+02 -.165E+03   -.331E+02 -.733E+02 0.176E+03   -.115E+02 0.389E+01 -.112E+02   -.183E-03 -.251E-03 0.429E-03
   0.492E+02 -.137E+03 -.614E+01   -.272E+02 0.119E+03 -.488E+01   -.218E+02 0.181E+02 0.111E+02   -.116E-02 0.926E-03 0.709E-03
   0.119E+03 0.142E+03 -.137E+02   -.121E+03 -.144E+03 0.137E+02   0.210E+01 0.263E+01 0.441E-01   0.895E-03 -.123E-03 -.525E-03
   -.173E+03 0.575E+02 0.403E+02   0.177E+03 -.588E+02 -.404E+02   -.363E+01 0.139E+01 0.380E-01   -.907E-03 -.610E-03 0.301E-04
   0.113E+03 -.617E+02 -.155E+03   -.115E+03 0.635E+02 0.157E+03   0.142E+01 -.187E+01 -.163E+01   -.610E-03 -.793E-03 0.121E-02
   -.544E+02 -.142E+03 0.574E+02   0.571E+02 0.148E+03 -.596E+02   -.245E+01 -.589E+01 0.193E+01   0.253E-03 -.460E-04 -.372E-03
   0.957E+01 0.419E+02 -.300E+02   -.958E+01 -.445E+02 0.320E+02   -.395E-01 0.247E+01 -.202E+01   0.231E-04 -.401E-04 -.450E-04
   0.457E+02 0.165E+02 0.262E+02   -.481E+02 -.165E+02 -.281E+02   0.246E+01 0.465E-01 0.194E+01   0.310E-04 -.356E-04 -.298E-04
   -.329E+02 0.226E+02 0.383E+02   0.342E+02 -.238E+02 -.408E+02   -.140E+01 0.137E+01 0.248E+01   -.461E-04 -.734E-04 0.179E-04
   -.461E+02 0.406E+01 -.274E+02   0.480E+02 -.372E+01 0.296E+02   -.205E+01 -.260E+00 -.228E+01   0.509E-05 -.473E-04 -.944E-05
   0.507E+02 -.802E+01 -.147E+02   -.539E+02 0.812E+01 0.148E+02   0.315E+01 -.149E+00 -.423E-01   -.287E-04 -.134E-04 0.777E-04
   -.719E+01 -.183E+02 -.492E+02   0.850E+01 0.192E+02 0.521E+02   -.136E+01 -.963E+00 -.275E+01   -.610E-04 0.209E-05 0.758E-04
   0.205E+02 -.376E+02 0.254E+02   -.230E+02 0.392E+02 -.260E+02   0.241E+01 -.169E+01 0.305E+00   0.528E-04 0.151E-03 -.126E-03
   -.195E+02 -.233E+02 0.390E+02   0.210E+02 0.241E+02 -.417E+02   -.105E+01 -.889E+00 0.274E+01   -.402E-05 0.436E-04 -.181E-04
   -.346E+02 -.287E+02 -.229E+02   0.362E+02 0.296E+02 0.251E+02   -.155E+01 -.992E+00 -.247E+01   0.291E-04 0.589E-04 -.410E-04
   0.389E+02 -.973E+02 0.263E+02   -.414E+02 0.105E+03 -.293E+02   0.216E+01 -.770E+01 0.312E+01   -.335E-03 0.106E-02 -.337E-03
 -----------------------------------------------------------------------------------------------
   0.247E+02 -.345E+02 -.199E+02   -.426E-13 0.853E-13 0.568E-13   -.247E+02 0.345E+02 0.199E+02   -.182E-02 -.142E-02 -.105E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68231      2.26656      4.81781        -0.028040      0.179516      0.103062
      5.21434      4.77318      3.99860        -0.020811      0.119913      0.042161
      3.31330      3.70080      6.65823        -0.133663     -0.268617      0.090991
      3.36204      6.11251      5.77871         0.147153     -0.192641      0.116884
      3.30922      2.34736      5.72106         0.073162     -0.023793      0.078588
      5.87920      3.31847      4.38599        -0.029979      0.070772     -0.087030
      2.77555      5.20123      7.00517        -0.068649     -0.059744      0.176175
      5.21329      6.43545      4.05202         0.319608      0.021136     -0.317251
      3.31504      1.18965      6.65049        -0.052264     -0.081498     -0.028823
      2.12844      2.33122      4.80608         0.037514      0.042298      0.076475
      6.54296      2.68862      3.20853        -0.053779      0.158107     -0.016247
      6.87110      3.45929      5.50462        -0.180888      0.086297     -0.076464
      1.28801      5.27015      7.03022        -0.045170     -0.050237      0.063790
      3.39073      5.63942      8.28201        -0.058982     -0.078370      0.127027
      3.95840      7.24043      3.98257        -0.092637     -0.087207     -0.282385
      5.77340      6.85641      2.73596         0.467897     -0.053911      0.019471
      5.98511      6.91667      5.24105         0.062519     -0.027717     -0.211601
      3.09841      6.97776      5.45143        -0.342992      0.245698      0.125175
 -----------------------------------------------------------------------------------
    total drift:                               -0.005927      0.010563     -0.007480


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -89.9032176754 eV

  energy  without entropy=      -89.9200515273  energy(sigma->0) =      -89.90882896
 


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




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



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        1.240   2.963   0.006   4.209
    2        1.231   2.969   0.004   4.205
    3        1.233   2.982   0.005   4.220
    4        1.242   2.980   0.009   4.231
    5        0.672   0.954   0.303   1.930
    6        0.669   0.947   0.301   1.917
    7        0.674   0.972   0.312   1.958
    8        0.679   0.955   0.206   1.841
    9        0.153   0.001   0.000   0.154
   10        0.151   0.001   0.000   0.152
   11        0.152   0.001   0.000   0.152
   12        0.151   0.001   0.000   0.151
   13        0.152   0.001   0.000   0.153
   14        0.153   0.001   0.000   0.153
   15        0.155   0.001   0.000   0.156
   16        0.152   0.001   0.000   0.153
   17        0.150   0.001   0.000   0.150
   18        0.153   0.006   0.000   0.160
--------------------------------------------------
tot           9.16   15.73    1.15   26.04
 

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

   base      :      30000. kBytes
   nonlr-proj:       1517. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      163.443
                            User time (sec):      162.487
                          System time (sec):        0.956
                         Elapsed time (sec):      163.544
  
                   Maximum memory used (kb):      889668.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       188736
                          Major page faults:            0
                 Voluntary context switches:         4134