iterations/neb0_image07_iter27_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  21:43:27
 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  0.470  0.224  0.484-   6 1.64   5 1.65
   2  0.548  0.465  0.398-   8 1.63   6 1.64
   3  0.332  0.362  0.669-   5 1.63   7 1.65
   4  0.366  0.594  0.546-   8 1.67   7 1.68
   5  0.333  0.229  0.575-   9 1.49  10 1.50   3 1.63   1 1.65
   6  0.599  0.315  0.440-  12 1.50  11 1.50   2 1.64   1 1.64
   7  0.294  0.521  0.680-  14 1.48  13 1.49   3 1.65   4 1.68
   8  0.500  0.612  0.448-  17 1.45  16 1.50   2 1.63   4 1.67
   9  0.331  0.109  0.664-   5 1.49
  10  0.216  0.231  0.481-   5 1.50
  11  0.665  0.240  0.327-   6 1.50
  12  0.695  0.326  0.554-   6 1.50
  13  0.145  0.523  0.693-   7 1.49
  14  0.342  0.560  0.813-   7 1.48
  15  0.340  0.808  0.416-
  16  0.509  0.680  0.315-   8 1.50
  17  0.596  0.678  0.535-   8 1.45
  18  0.329  0.794  0.491-
 
  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)
     0.469917470  0.224204490  0.483764920
     0.547576800  0.464920400  0.397539370
     0.331862020  0.361516890  0.669465780
     0.365825410  0.593557940  0.546241250
     0.332735290  0.229264320  0.574772470
     0.599311710  0.315063650  0.439681820
     0.293510120  0.521363750  0.679626980
     0.499717690  0.612448370  0.448475100
     0.331335790  0.109424320  0.663667770
     0.215822390  0.230966730  0.481219460
     0.665414120  0.239905840  0.327293820
     0.695385480  0.326130740  0.554406470
     0.144817540  0.523083310  0.693228480
     0.341975570  0.560239080  0.813446840
     0.340411890  0.808448470  0.416325450
     0.509441000  0.680066970  0.315143420
     0.595894950  0.678053170  0.535342550
     0.329130910  0.793859540  0.491416050

  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) 
   0.46991747  0.22420449  0.48376492
   0.54757680  0.46492040  0.39753937
   0.33186202  0.36151689  0.66946578
   0.36582541  0.59355794  0.54624125
   0.33273529  0.22926432  0.57477247
   0.59931171  0.31506365  0.43968182
   0.29351012  0.52136375  0.67962698
   0.49971769  0.61244837  0.44847510
   0.33133579  0.10942432  0.66366777
   0.21582239  0.23096673  0.48121946
   0.66541412  0.23990584  0.32729382
   0.69538548  0.32613074  0.55440647
   0.14481754  0.52308331  0.69322848
   0.34197557  0.56023908  0.81344684
   0.34041189  0.80844847  0.41632545
   0.50944100  0.68006697  0.31514342
   0.59589495  0.67805317  0.53534255
   0.32913091  0.79385954  0.49141605
 
 position of ions in cartesian coordinates  (Angst):
   4.69917470  2.24204490  4.83764920
   5.47576800  4.64920400  3.97539370
   3.31862020  3.61516890  6.69465780
   3.65825410  5.93557940  5.46241250
   3.32735290  2.29264320  5.74772470
   5.99311710  3.15063650  4.39681820
   2.93510120  5.21363750  6.79626980
   4.99717690  6.12448370  4.48475100
   3.31335790  1.09424320  6.63667770
   2.15822390  2.30966730  4.81219460
   6.65414120  2.39905840  3.27293820
   6.95385480  3.26130740  5.54406470
   1.44817540  5.23083310  6.93228480
   3.41975570  5.60239080  8.13446840
   3.40411890  8.08448470  4.16325450
   5.09441000  6.80066970  3.15143420
   5.95894950  6.78053170  5.35342550
   3.29130910  7.93859540  4.91416050
 


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


 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   218263. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1513. 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         1336
 Maximum index for augmentation-charges         4061 (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) : 0.3729292E+03  (-0.1430681E+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  =      1115.00391218
  -Hartree energ DENC   =     -2906.96155489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.28301393
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.00579988
  eigenvalues    EBANDS =      -268.11514681
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       372.92924251 eV

  energy without entropy =      372.93504239  energy(sigma->0) =      372.93117580


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




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



 eigenvalue-minimisations  :   861
 total energy-change (2. order) :-0.3694967E+03  (-0.3566737E+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  =      1115.00391218
  -Hartree energ DENC   =     -2906.96155489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.28301393
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00404892
  eigenvalues    EBANDS =      -637.62172380
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.43251432 eV

  energy without entropy =        3.42846540  energy(sigma->0) =        3.43116468


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




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



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.9947215E+02  (-0.9912927E+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  =      1115.00391218
  -Hartree energ DENC   =     -2906.96155489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.28301393
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01665662
  eigenvalues    EBANDS =      -737.10647696
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -96.03963114 eV

  energy without entropy =      -96.05628776  energy(sigma->0) =      -96.04518334


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.4412308E+01  (-0.4400500E+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  =      1115.00391218
  -Hartree energ DENC   =     -2906.96155489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.28301393
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02319866
  eigenvalues    EBANDS =      -741.52532666
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.45193880 eV

  energy without entropy =     -100.47513746  energy(sigma->0) =     -100.45967169


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.8597290E-01  (-0.8594673E-01)
 number of electron      49.9999959 magnetization 
 augmentation part        2.7022846 magnetization 

 Broyden mixing:
  rms(total) = 0.22615E+01    rms(broyden)= 0.22606E+01
  rms(prec ) = 0.27676E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -2906.96155489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.28301393
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02268915
  eigenvalues    EBANDS =      -741.61079005
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.53791170 eV

  energy without entropy =     -100.56060084  energy(sigma->0) =     -100.54547475


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.8689111E+01  (-0.3066016E+01)
 number of electron      49.9999965 magnetization 
 augmentation part        2.1340451 magnetization 

 Broyden mixing:
  rms(total) = 0.11804E+01    rms(broyden)= 0.11800E+01
  rms(prec ) = 0.13138E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1884
  1.1884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3009.00670511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.03929509
  PAW double counting   =      3139.53698243    -3077.91656478
  entropy T*S    EENTRO =         0.02199101
  eigenvalues    EBANDS =      -636.16286255
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.84880054 eV

  energy without entropy =      -91.87079155  energy(sigma->0) =      -91.85613087


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8651347E+00  (-0.1700375E+00)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0445851 magnetization 

 Broyden mixing:
  rms(total) = 0.47867E+00    rms(broyden)= 0.47860E+00
  rms(prec ) = 0.58406E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2695
  1.1189  1.4202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3035.67297368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.17557389
  PAW double counting   =      4826.39296840    -4764.89672674
  entropy T*S    EENTRO =         0.01779575
  eigenvalues    EBANDS =      -610.63936683
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.98366585 eV

  energy without entropy =      -91.00146160  energy(sigma->0) =      -90.98959776


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.3770271E+00  (-0.5591861E-01)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0648511 magnetization 

 Broyden mixing:
  rms(total) = 0.16552E+00    rms(broyden)= 0.16551E+00
  rms(prec ) = 0.22671E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4633
  2.1724  1.1088  1.1088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3051.28592525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.43232420
  PAW double counting   =      5562.69952536    -5501.20927808
  entropy T*S    EENTRO =         0.01538616
  eigenvalues    EBANDS =      -595.89773447
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.60663870 eV

  energy without entropy =      -90.62202486  energy(sigma->0) =      -90.61176742


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.8717748E-01  (-0.1323080E-01)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0664447 magnetization 

 Broyden mixing:
  rms(total) = 0.43301E-01    rms(broyden)= 0.43279E-01
  rms(prec ) = 0.88141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5433
  2.4114  1.0912  1.0912  1.5793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3067.39883587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.42709704
  PAW double counting   =      5856.87352588    -5795.43935473
  entropy T*S    EENTRO =         0.01520905
  eigenvalues    EBANDS =      -580.63616596
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.51946122 eV

  energy without entropy =      -90.53467028  energy(sigma->0) =      -90.52453091


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.1055755E-01  (-0.3987388E-02)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0573408 magnetization 

 Broyden mixing:
  rms(total) = 0.29225E-01    rms(broyden)= 0.29213E-01
  rms(prec ) = 0.54395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6596
  2.5135  2.5135  0.9563  1.1573  1.1573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3076.84058839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.79974028
  PAW double counting   =      5879.29259667    -5817.87249664
  entropy T*S    EENTRO =         0.01544760
  eigenvalues    EBANDS =      -571.54266658
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.50890368 eV

  energy without entropy =      -90.52435128  energy(sigma->0) =      -90.51405288


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




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



 eigenvalue-minimisations  :   602
 total energy-change (2. order) :-0.4637591E-02  (-0.1179391E-02)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0641232 magnetization 

 Broyden mixing:
  rms(total) = 0.16551E-01    rms(broyden)= 0.16543E-01
  rms(prec ) = 0.31463E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5857
  2.6094  2.3578  0.9370  1.1497  1.1497  1.3103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3079.05417638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.73437962
  PAW double counting   =      5790.48497445    -5729.01849800
  entropy T*S    EENTRO =         0.01527395
  eigenvalues    EBANDS =      -569.31455829
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.51354127 eV

  energy without entropy =      -90.52881522  energy(sigma->0) =      -90.51863259


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




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



 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.1993488E-02  (-0.1916378E-03)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0630560 magnetization 

 Broyden mixing:
  rms(total) = 0.10586E-01    rms(broyden)= 0.10586E-01
  rms(prec ) = 0.21105E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7721
  3.5412  2.4668  2.1062  1.1512  1.1512  0.9293  1.0587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3081.35461358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.82066353
  PAW double counting   =      5811.10369054    -5749.63850544
  entropy T*S    EENTRO =         0.01522425
  eigenvalues    EBANDS =      -567.10105742
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.51553476 eV

  energy without entropy =      -90.53075900  energy(sigma->0) =      -90.52060950


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




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



 eigenvalue-minimisations  :   625
 total energy-change (2. order) :-0.4841797E-02  (-0.2988137E-03)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0602550 magnetization 

 Broyden mixing:
  rms(total) = 0.64273E-02    rms(broyden)= 0.64219E-02
  rms(prec ) = 0.10889E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6951
  3.6586  2.3434  2.3434  0.9477  1.1292  1.1292  1.0049  1.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3083.78982108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.86595490
  PAW double counting   =      5818.18985820    -5756.72151212
  entropy T*S    EENTRO =         0.01520717
  eigenvalues    EBANDS =      -564.71912699
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52037655 eV

  energy without entropy =      -90.53558373  energy(sigma->0) =      -90.52544561


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.1819055E-02  (-0.4371297E-04)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0613238 magnetization 

 Broyden mixing:
  rms(total) = 0.32157E-02    rms(broyden)= 0.32146E-02
  rms(prec ) = 0.68456E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8422
  4.8098  2.6130  2.3848  0.9355  1.2407  1.2407  1.0781  1.1385  1.1385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3083.92722264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.85785697
  PAW double counting   =      5814.45773203    -5752.98783885
  entropy T*S    EENTRO =         0.01519322
  eigenvalues    EBANDS =      -564.57697973
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52219561 eV

  energy without entropy =      -90.53738883  energy(sigma->0) =      -90.52726002


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




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



 eigenvalue-minimisations  :   612
 total energy-change (2. order) :-0.3265943E-02  (-0.8067770E-04)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0613737 magnetization 

 Broyden mixing:
  rms(total) = 0.38541E-02    rms(broyden)= 0.38516E-02
  rms(prec ) = 0.55342E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8265
  5.6320  2.7023  2.2999  1.6196  1.0915  1.0915  0.9549  0.9549  0.9591  0.9591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3084.29068848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.85446318
  PAW double counting   =      5815.70737854    -5754.23994823
  entropy T*S    EENTRO =         0.01524107
  eigenvalues    EBANDS =      -564.21097100
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52546155 eV

  energy without entropy =      -90.54070262  energy(sigma->0) =      -90.53054191


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




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



 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.4015191E-03  (-0.6811970E-05)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0612133 magnetization 

 Broyden mixing:
  rms(total) = 0.24832E-02    rms(broyden)= 0.24830E-02
  rms(prec ) = 0.37952E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8432
  6.1421  2.7303  2.4346  1.7670  1.1073  1.1073  0.9162  1.0131  1.0131  1.0224
  1.0224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3084.32424981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.85366747
  PAW double counting   =      5815.18991901    -5753.72221737
  entropy T*S    EENTRO =         0.01522729
  eigenvalues    EBANDS =      -564.17727304
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52586307 eV

  energy without entropy =      -90.54109036  energy(sigma->0) =      -90.53093883


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




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



 eigenvalue-minimisations  :   699
 total energy-change (2. order) :-0.9269436E-03  (-0.2115103E-04)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0611680 magnetization 

 Broyden mixing:
  rms(total) = 0.12516E-02    rms(broyden)= 0.12484E-02
  rms(prec ) = 0.20164E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9104
  6.7960  3.0896  2.5636  2.0434  1.0656  1.0656  1.1303  1.1303  1.1776  0.9369
  0.9631  0.9631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3084.32383633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.85202973
  PAW double counting   =      5815.83948038    -5754.37137197
  entropy T*S    EENTRO =         0.01520765
  eigenvalues    EBANDS =      -564.17736285
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52679001 eV

  energy without entropy =      -90.54199766  energy(sigma->0) =      -90.53185923


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




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



 eigenvalue-minimisations  :   682
 total energy-change (2. order) :-0.4928777E-03  (-0.4801611E-05)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0612635 magnetization 

 Broyden mixing:
  rms(total) = 0.13281E-02    rms(broyden)= 0.13280E-02
  rms(prec ) = 0.17286E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9800
  7.3085  3.7758  2.6206  2.2538  1.7055  0.9896  0.9896  1.0600  1.0600  0.9179
  0.9179  1.0700  1.0700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3084.27553320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84839474
  PAW double counting   =      5814.97798370    -5753.50951268
  entropy T*S    EENTRO =         0.01521806
  eigenvalues    EBANDS =      -564.22289688
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52728289 eV

  energy without entropy =      -90.54250095  energy(sigma->0) =      -90.53235558


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




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



 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1914911E-03  (-0.1667139E-05)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0612717 magnetization 

 Broyden mixing:
  rms(total) = 0.98239E-03    rms(broyden)= 0.98235E-03
  rms(prec ) = 0.12637E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0013
  7.5071  4.2116  2.5623  2.3733  1.8384  1.0763  1.0763  0.9251  1.0096  1.0096
  1.1308  1.1308  1.0832  1.0832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3084.24940129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84731539
  PAW double counting   =      5814.94858913    -5753.47983580
  entropy T*S    EENTRO =         0.01522016
  eigenvalues    EBANDS =      -564.24842533
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52747438 eV

  energy without entropy =      -90.54269454  energy(sigma->0) =      -90.53254777


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




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



 eigenvalue-minimisations  :   644
 total energy-change (2. order) :-0.7552099E-04  (-0.3162104E-05)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0611362 magnetization 

 Broyden mixing:
  rms(total) = 0.49614E-03    rms(broyden)= 0.49508E-03
  rms(prec ) = 0.64446E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9607
  7.6021  4.2593  2.4905  2.4905  1.6693  1.6693  1.0661  1.0661  1.1097  1.1097
  1.1256  1.1256  0.9317  0.9317  0.7631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3084.25298972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84792077
  PAW double counting   =      5815.31882114    -5753.85060623
  entropy T*S    EENTRO =         0.01522935
  eigenvalues    EBANDS =      -564.24498858
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52754990 eV

  energy without entropy =      -90.54277925  energy(sigma->0) =      -90.53262635


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




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



 eigenvalue-minimisations  :   466
 total energy-change (2. order) :-0.2305737E-04  (-0.5900357E-06)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0611796 magnetization 

 Broyden mixing:
  rms(total) = 0.53520E-03    rms(broyden)= 0.53513E-03
  rms(prec ) = 0.67042E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9937
  7.8045  4.6356  2.7353  2.7353  1.8347  1.8347  1.0987  1.0987  1.1340  1.1340
  1.1193  1.1193  0.9317  0.9317  0.9222  0.8290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3084.25086522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84764468
  PAW double counting   =      5815.06855141    -5753.60029279
  entropy T*S    EENTRO =         0.01522595
  eigenvalues    EBANDS =      -564.24690036
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52757296 eV

  energy without entropy =      -90.54279891  energy(sigma->0) =      -90.53264828


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




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



 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1094961E-04  (-0.2636482E-06)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0612128 magnetization 

 Broyden mixing:
  rms(total) = 0.26891E-03    rms(broyden)= 0.26882E-03
  rms(prec ) = 0.33272E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9768
  7.8899  4.7985  2.9462  2.6797  1.9902  1.5692  1.3037  1.3037  1.1187  1.1187
  1.1248  1.1248  0.9992  0.9992  0.9338  0.8851  0.8199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3084.25216113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84773305
  PAW double counting   =      5815.01409009    -5753.54577679
  entropy T*S    EENTRO =         0.01522360
  eigenvalues    EBANDS =      -564.24575612
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52758391 eV

  energy without entropy =      -90.54280751  energy(sigma->0) =      -90.53265844


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




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



 eigenvalue-minimisations  :   482
 total energy-change (2. order) :-0.2460739E-05  (-0.1413268E-06)
 number of electron      49.9999966 magnetization 
 augmentation part        2.0612128 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1115.00391218
  -Hartree energ DENC   =     -3084.25423403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.84794158
  PAW double counting   =      5815.08971139    -5753.62143461
  entropy T*S    EENTRO =         0.01522383
  eigenvalues    EBANDS =      -564.24385789
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.52758637 eV

  energy without entropy =      -90.54281020  energy(sigma->0) =      -90.53266098


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




 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 -79.5215       2 -79.6751       3 -79.6114       4 -79.7946       5 -93.0025
       6 -93.0674       7 -93.3598       8 -93.2543       9 -39.5409      10 -39.5310
      11 -39.5760      12 -39.4971      13 -39.8466      14 -39.8401      15 -40.4017
      16 -39.7181      17 -39.7157      18 -40.5327
 
 
 
 E-fermi :  -5.6577     XC(G=0):  -2.5864     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2879      2.00000
      2     -23.7717      2.00000
      3     -23.6836      2.00000
      4     -23.1436      2.00000
      5     -14.2781      2.00000
      6     -13.0591      2.00000
      7     -12.9619      2.00000
      8     -11.0102      2.00000
      9     -10.4905      2.00000
     10      -9.9123      2.00000
     11      -9.5912      2.00000
     12      -9.2565      2.00000
     13      -9.1730      2.00000
     14      -8.9202      2.00000
     15      -8.5386      2.00000
     16      -8.4280      2.00000
     17      -8.0117      2.00000
     18      -7.5342      2.00000
     19      -7.4566      2.00000
     20      -7.1325      2.00000
     21      -6.7955      2.00000
     22      -6.5989      2.00000
     23      -6.1647      2.00198
     24      -6.0855      2.00994
     25      -5.8205      1.98708
     26      -0.0126      0.00000
     27       0.1969      0.00000
     28       0.3683      0.00000
     29       0.6589      0.00000
     30       0.6783      0.00000
     31       1.2382      0.00000
     32       1.3846      0.00000
     33       1.4031      0.00000
     34       1.5668      0.00000
     35       1.7474      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2883      2.00000
      2     -23.7722      2.00000
      3     -23.6841      2.00000
      4     -23.1442      2.00000
      5     -14.2783      2.00000
      6     -13.0593      2.00000
      7     -12.9623      2.00000
      8     -11.0107      2.00000
      9     -10.4897      2.00000
     10      -9.9124      2.00000
     11      -9.5927      2.00000
     12      -9.2567      2.00000
     13      -9.1739      2.00000
     14      -8.9205      2.00000
     15      -8.5392      2.00000
     16      -8.4285      2.00000
     17      -8.0121      2.00000
     18      -7.5351      2.00000
     19      -7.4576      2.00000
     20      -7.1337      2.00000
     21      -6.7971      2.00000
     22      -6.6003      2.00000
     23      -6.1613      2.00213
     24      -6.0853      2.00999
     25      -5.8269      2.00185
     26       0.0106      0.00000
     27       0.3803      0.00000
     28       0.3902      0.00000
     29       0.5715      0.00000
     30       0.6699      0.00000
     31       0.9892      0.00000
     32       1.3204      0.00000
     33       1.4511      0.00000
     34       1.6464      0.00000
     35       1.7265      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2883      2.00000
      2     -23.7722      2.00000
      3     -23.6843      2.00000
      4     -23.1441      2.00000
      5     -14.2775      2.00000
      6     -13.0594      2.00000
      7     -12.9649      2.00000
      8     -11.0070      2.00000
      9     -10.4728      2.00000
     10      -9.9335      2.00000
     11      -9.6038      2.00000
     12      -9.2539      2.00000
     13      -9.1906      2.00000
     14      -8.9213      2.00000
     15      -8.4925      2.00000
     16      -8.4286      2.00000
     17      -8.0317      2.00000
     18      -7.5197      2.00000
     19      -7.4562      2.00000
     20      -7.1333      2.00000
     21      -6.7978      2.00000
     22      -6.6130      2.00000
     23      -6.1646      2.00198
     24      -6.0976      2.00796
     25      -5.8152      1.97367
     26       0.0414      0.00000
     27       0.2762      0.00000
     28       0.3944      0.00000
     29       0.5957      0.00000
     30       0.9415      0.00000
     31       1.1269      0.00000
     32       1.2468      0.00000
     33       1.2848      0.00000
     34       1.4786      0.00000
     35       1.6941      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2882      2.00000
      2     -23.7723      2.00000
      3     -23.6842      2.00000
      4     -23.1440      2.00000
      5     -14.2784      2.00000
      6     -13.0593      2.00000
      7     -12.9622      2.00000
      8     -11.0107      2.00000
      9     -10.4905      2.00000
     10      -9.9128      2.00000
     11      -9.5915      2.00000
     12      -9.2577      2.00000
     13      -9.1735      2.00000
     14      -8.9207      2.00000
     15      -8.5393      2.00000
     16      -8.4273      2.00000
     17      -8.0129      2.00000
     18      -7.5347      2.00000
     19      -7.4575      2.00000
     20      -7.1336      2.00000
     21      -6.7947      2.00000
     22      -6.6001      2.00000
     23      -6.1665      2.00190
     24      -6.0865      2.00977
     25      -5.8222      1.99104
     26      -0.0047      0.00000
     27       0.3487      0.00000
     28       0.4102      0.00000
     29       0.5422      0.00000
     30       0.7495      0.00000
     31       0.8518      0.00000
     32       1.3279      0.00000
     33       1.4725      0.00000
     34       1.7023      0.00000
     35       1.7906      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2882      2.00000
      2     -23.7722      2.00000
      3     -23.6842      2.00000
      4     -23.1441      2.00000
      5     -14.2774      2.00000
      6     -13.0593      2.00000
      7     -12.9651      2.00000
      8     -11.0070      2.00000
      9     -10.4717      2.00000
     10      -9.9330      2.00000
     11      -9.6050      2.00000
     12      -9.2536      2.00000
     13      -9.1909      2.00000
     14      -8.9210      2.00000
     15      -8.4925      2.00000
     16      -8.4285      2.00000
     17      -8.0317      2.00000
     18      -7.5200      2.00000
     19      -7.4564      2.00000
     20      -7.1335      2.00000
     21      -6.7986      2.00000
     22      -6.6133      2.00000
     23      -6.1606      2.00217
     24      -6.0964      2.00814
     25      -5.8212      1.98879
     26       0.0618      0.00000
     27       0.3969      0.00000
     28       0.4903      0.00000
     29       0.6149      0.00000
     30       0.8817      0.00000
     31       0.9418      0.00000
     32       1.2099      0.00000
     33       1.3446      0.00000
     34       1.4278      0.00000
     35       1.5485      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2881      2.00000
      2     -23.7722      2.00000
      3     -23.6843      2.00000
      4     -23.1441      2.00000
      5     -14.2775      2.00000
      6     -13.0593      2.00000
      7     -12.9649      2.00000
      8     -11.0071      2.00000
      9     -10.4725      2.00000
     10      -9.9336      2.00000
     11      -9.6037      2.00000
     12      -9.2547      2.00000
     13      -9.1905      2.00000
     14      -8.9214      2.00000
     15      -8.4925      2.00000
     16      -8.4273      2.00000
     17      -8.0323      2.00000
     18      -7.5198      2.00000
     19      -7.4562      2.00000
     20      -7.1332      2.00000
     21      -6.7962      2.00000
     22      -6.6130      2.00000
     23      -6.1657      2.00193
     24      -6.0978      2.00794
     25      -5.8162      1.97611
     26       0.0141      0.00000
     27       0.4100      0.00000
     28       0.4584      0.00000
     29       0.6347      0.00000
     30       0.8688      0.00000
     31       0.9779      0.00000
     32       1.1700      0.00000
     33       1.3471      0.00000
     34       1.4802      0.00000
     35       1.5366      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2882      2.00000
      2     -23.7722      2.00000
      3     -23.6841      2.00000
      4     -23.1442      2.00000
      5     -14.2784      2.00000
      6     -13.0593      2.00000
      7     -12.9623      2.00000
      8     -11.0107      2.00000
      9     -10.4893      2.00000
     10      -9.9124      2.00000
     11      -9.5926      2.00000
     12      -9.2574      2.00000
     13      -9.1738      2.00000
     14      -8.9204      2.00000
     15      -8.5392      2.00000
     16      -8.4272      2.00000
     17      -8.0128      2.00000
     18      -7.5350      2.00000
     19      -7.4578      2.00000
     20      -7.1339      2.00000
     21      -6.7955      2.00000
     22      -6.6003      2.00000
     23      -6.1627      2.00207
     24      -6.0852      2.01001
     25      -5.8279      2.00402
     26      -0.0183      0.00000
     27       0.3646      0.00000
     28       0.5400      0.00000
     29       0.6017      0.00000
     30       0.7852      0.00000
     31       0.9227      0.00000
     32       1.2196      0.00000
     33       1.4171      0.00000
     34       1.5512      0.00000
     35       1.6264      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2878      2.00000
      2     -23.7718      2.00000
      3     -23.6838      2.00000
      4     -23.1437      2.00000
      5     -14.2773      2.00000
      6     -13.0591      2.00000
      7     -12.9648      2.00000
      8     -11.0066      2.00000
      9     -10.4711      2.00000
     10      -9.9328      2.00000
     11      -9.6046      2.00000
     12      -9.2543      2.00000
     13      -9.1904      2.00000
     14      -8.9207      2.00000
     15      -8.4922      2.00000
     16      -8.4269      2.00000
     17      -8.0319      2.00000
     18      -7.5193      2.00000
     19      -7.4560      2.00000
     20      -7.1330      2.00000
     21      -6.7967      2.00000
     22      -6.6126      2.00000
     23      -6.1615      2.00213
     24      -6.0958      2.00824
     25      -5.8214      1.98917
     26       0.0169      0.00000
     27       0.4567      0.00000
     28       0.5650      0.00000
     29       0.6180      0.00000
     30       0.9748      0.00000
     31       1.0030      0.00000
     32       1.1868      0.00000
     33       1.2758      0.00000
     34       1.4491      0.00000
     35       1.6113      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
 13.652 -16.726  -0.045  -0.022   0.003   0.057   0.028  -0.004
-16.726  20.521   0.058   0.028  -0.004  -0.073  -0.036   0.004
 -0.045   0.058 -10.216   0.012  -0.038  12.614  -0.016   0.051
 -0.022   0.028   0.012 -10.219   0.061  -0.016  12.619  -0.082
  0.003  -0.004  -0.038   0.061 -10.308   0.051  -0.082  12.737
  0.057  -0.073  12.614  -0.016   0.051 -15.493   0.021  -0.068
  0.028  -0.036  -0.016  12.619  -0.082   0.021 -15.499   0.110
 -0.004   0.004   0.051  -0.082  12.737  -0.068   0.110 -15.659
 total augmentation occupancy for first ion, spin component:           1
  3.009   0.572   0.159   0.074  -0.009   0.064   0.030  -0.004
  0.572   0.140   0.147   0.072  -0.009   0.030   0.014  -0.002
  0.159   0.147   2.274  -0.025   0.074   0.283  -0.017   0.052
  0.074   0.072  -0.025   2.291  -0.122  -0.016   0.289  -0.084
 -0.009  -0.009   0.074  -0.122   2.452   0.052  -0.085   0.408
  0.064   0.030   0.283  -0.016   0.052   0.040  -0.005   0.015
  0.030   0.014  -0.017   0.289  -0.085  -0.005   0.042  -0.024
 -0.004  -0.002   0.052  -0.084   0.408   0.015  -0.024   0.076


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     7.53306     7.53306     7.53306
  Ewald      36.34791  1253.67296  -175.01907   -81.19127   -35.33108  -746.19302
  Hartree   762.76815  1702.41332   619.07131   -57.72119   -35.06320  -485.30725
  E(xc)    -204.55750  -203.89498  -204.61859    -0.15979    -0.12479    -0.62715
  Local   -1379.76677 -3516.91299 -1028.11119   136.47337    70.01367  1209.85256
  n-local    14.04403    13.71096    15.76479     1.07839     1.57794    -1.09422
  augment     7.73780     7.17663     7.71259    -0.02177    -0.19040     0.85311
  Kinetic   752.49230   737.10828   751.54662     0.43414    -0.00650    25.94818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.4010256      0.8072255     -6.1204924     -1.1081182      0.8756434      3.4322180
  in kB       -5.4490461      1.2933185     -9.8061141     -1.7754018      1.4029361      5.4990219
  external PRESSURE =      -4.6539473 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
 -----------------------------------------------------------------------------------------------
   -.351E+02 0.199E+03 0.674E+02   0.363E+02 -.217E+03 -.765E+02   -.123E+01 0.184E+02 0.916E+01   0.101E-03 -.315E-03 -.217E-04
   -.108E+03 -.367E+02 0.173E+03   0.108E+03 0.374E+02 -.192E+03   0.118E+01 -.128E+01 0.191E+02   0.116E-03 0.129E-03 -.316E-04
   0.618E+02 0.636E+02 -.187E+03   -.546E+02 -.677E+02 0.204E+03   -.720E+01 0.422E+01 -.172E+02   0.334E-04 -.537E-04 0.325E-03
   0.957E+02 -.150E+03 -.536E+00   -.106E+03 0.159E+03 -.501E+01   0.982E+01 -.877E+01 0.614E+01   -.466E-04 0.218E-03 0.152E-03
   0.119E+03 0.146E+03 -.143E+02   -.122E+03 -.147E+03 0.145E+02   0.238E+01 0.110E+01 -.429E+00   0.909E-04 0.210E-03 0.218E-03
   -.176E+03 0.720E+02 0.428E+02   0.179E+03 -.734E+02 -.414E+02   -.252E+01 0.998E+00 -.119E+01   0.173E-04 -.354E-03 0.835E-04
   0.110E+03 -.958E+02 -.131E+03   -.112E+03 0.933E+02 0.136E+03   0.255E+01 0.186E+01 -.595E+01   0.106E-03 -.304E-03 0.680E-04
   -.668E+02 -.156E+03 0.601E+02   0.738E+02 0.157E+03 -.606E+02   -.701E+01 -.190E+01 0.520E+00   -.574E-04 0.314E-03 0.139E-03
   0.104E+02 0.417E+02 -.295E+02   -.104E+02 -.442E+02 0.313E+02   0.191E-01 0.253E+01 -.189E+01   -.989E-05 -.387E-04 0.237E-04
   0.461E+02 0.155E+02 0.267E+02   -.485E+02 -.155E+02 -.285E+02   0.241E+01 -.229E-01 0.195E+01   -.317E-04 -.134E-04 0.403E-05
   -.322E+02 0.256E+02 0.363E+02   0.334E+02 -.268E+02 -.385E+02   -.137E+01 0.161E+01 0.227E+01   0.374E-04 -.639E-04 -.430E-04
   -.459E+02 0.611E+01 -.288E+02   0.478E+02 -.585E+01 0.311E+02   -.198E+01 -.199E+00 -.235E+01   0.438E-04 -.131E-04 0.430E-04
   0.503E+02 -.101E+02 -.160E+02   -.535E+02 0.104E+02 0.158E+02   0.311E+01 0.835E-01 -.432E+00   -.242E-04 -.242E-04 0.502E-04
   -.374E+01 -.198E+02 -.501E+02   0.516E+01 0.211E+02 0.531E+02   -.990E+00 -.735E+00 -.301E+01   0.362E-05 -.600E-05 0.304E-04
   0.101E+02 -.249E+02 0.325E+02   -.965E+01 0.261E+02 -.366E+02   -.608E+00 -.931E+00 0.464E+01   0.282E-04 0.371E-04 0.200E-04
   -.894E+01 -.311E+02 0.439E+02   0.851E+01 0.327E+02 -.465E+02   -.419E+00 -.130E+01 0.280E+01   0.316E-04 0.737E-04 -.373E-04
   -.406E+02 -.334E+02 -.206E+02   0.433E+02 0.351E+02 0.230E+02   -.221E+01 -.154E+01 -.200E+01   -.223E-05 0.394E-04 0.141E-04
   0.179E+02 -.262E+02 -.123E+02   -.187E+02 0.257E+02 0.162E+02   0.796E+00 0.920E+00 -.468E+01   0.246E-04 0.317E-04 0.223E-04
 -----------------------------------------------------------------------------------------------
   0.327E+01 -.150E+02 -.752E+01   0.426E-13 0.213E-13 0.639E-13   -.325E+01 0.150E+02 0.750E+01   0.462E-03 -.133E-03 0.106E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69917      2.24204      4.83765        -0.096130     -0.119734      0.082966
      5.47577      4.64920      3.97539         0.363619     -0.643732     -0.060942
      3.31862      3.61517      6.69466        -0.021959      0.125732      0.269160
      3.65825      5.93558      5.46241        -0.634248     -0.316763      0.597361
      3.32735      2.29264      5.74772         0.049695     -0.463188     -0.285650
      5.99312      3.15064      4.39682         0.181014     -0.391790      0.142099
      2.93510      5.21364      6.79627         0.454984     -0.656017     -0.577270
      4.99718      6.12448      4.48475         0.029221     -0.256514      0.017009
      3.31336      1.09424      6.63668        -0.013957      0.063282     -0.082451
      2.15822      2.30967      4.81219         0.060090     -0.006219      0.092211
      6.65414      2.39906      3.27294        -0.197520      0.394729      0.078592
      6.95385      3.26131      5.54406        -0.102349      0.055797     -0.078579
      1.44818      5.23083      6.93228         0.005375      0.464812     -0.620780
      3.41976      5.60239      8.13447         0.429342      0.498475     -0.051754
      3.40412      8.08448      4.16325        -0.191496      0.295314      0.569917
      5.09441      6.80067      3.15143        -0.847420      0.246512      0.274553
      5.95895      6.78053      5.35343         0.538474      0.247193      0.440046
      3.29131      7.93860      4.91416        -0.006734      0.462109     -0.806488
 -----------------------------------------------------------------------------------
    total drift:                                0.016262      0.024851     -0.019532


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.5275863708 eV

  energy  without entropy=      -90.5428101990  energy(sigma->0) =      -90.53266098
 


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




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



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        1.237   2.972   0.005   4.214
    2        1.237   2.980   0.005   4.222
    3        1.237   2.981   0.005   4.223
    4        1.232   2.959   0.004   4.195
    5        0.672   0.961   0.312   1.945
    6        0.670   0.953   0.305   1.929
    7        0.669   0.938   0.289   1.895
    8        0.672   0.950   0.304   1.926
    9        0.152   0.001   0.000   0.152
   10        0.151   0.001   0.000   0.152
   11        0.150   0.001   0.000   0.150
   12        0.151   0.001   0.000   0.152
   13        0.151   0.001   0.000   0.151
   14        0.153   0.001   0.000   0.154
   15        0.155   0.001   0.000   0.156
   16        0.150   0.001   0.000   0.151
   17        0.157   0.001   0.000   0.158
   18        0.152   0.001   0.000   0.154
--------------------------------------------------
tot           9.15   15.70    1.23   26.08
 

 total amount of memory used by VASP MPI-rank0   218263. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1513. 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):      160.407
                            User time (sec):      159.523
                          System time (sec):        0.884
                         Elapsed time (sec):      160.591
  
                   Maximum memory used (kb):      892784.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       159602
                          Major page faults:            0
                 Voluntary context switches:         3269