./iterations/neb0_image06_iter77_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.30  00:04:08
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.469  0.223  0.487-   6 1.64   5 1.64
   2  0.542  0.468  0.408-   6 1.62   8 1.63
   3  0.327  0.355  0.678-   5 1.64   7 1.64
   4  0.366  0.588  0.549-   7 1.64   8 1.70
   5  0.331  0.226  0.577-   9 1.48  10 1.48   3 1.64   1 1.64
   6  0.594  0.319  0.444-  11 1.48  12 1.49   2 1.62   1 1.64
   7  0.296  0.517  0.680-  14 1.49  13 1.49   4 1.64   3 1.64
   8  0.499  0.620  0.449-  17 1.49  16 1.50   2 1.63   4 1.70
   9  0.328  0.105  0.663-   5 1.48
  10  0.216  0.232  0.483-   5 1.48
  11  0.656  0.269  0.319-   6 1.48
  12  0.689  0.334  0.557-   6 1.49
  13  0.148  0.540  0.674-   7 1.49
  14  0.350  0.570  0.808-   7 1.49
  15  0.369  0.787  0.427-
  16  0.505  0.681  0.312-   8 1.50
  17  0.598  0.693  0.534-   8 1.49
  18  0.329  0.747  0.481-
 
  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)
     0.468737740  0.222533730  0.487377120
     0.541815640  0.468425080  0.408310680
     0.326805010  0.355191210  0.677925560
     0.365516650  0.588059340  0.549365590
     0.330948400  0.225537190  0.577100380
     0.594067680  0.319461010  0.443544140
     0.295648780  0.516668010  0.679918910
     0.498905100  0.620365850  0.449450910
     0.327691080  0.105255990  0.663042780
     0.216134340  0.231558800  0.483384240
     0.655897250  0.268653190  0.318883900
     0.688805230  0.333628000  0.557169830
     0.148254820  0.539538580  0.674477900
     0.350179490  0.569977150  0.808161870
     0.368686720  0.787127990  0.427047150
     0.504832720  0.680772540  0.311779420
     0.598355530  0.693053950  0.533520620
     0.328803930  0.746710330  0.480596990

  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) 
   0.46873774  0.22253373  0.48737712
   0.54181564  0.46842508  0.40831068
   0.32680501  0.35519121  0.67792556
   0.36551665  0.58805934  0.54936559
   0.33094840  0.22553719  0.57710038
   0.59406768  0.31946101  0.44354414
   0.29564878  0.51666801  0.67991891
   0.49890510  0.62036585  0.44945091
   0.32769108  0.10525599  0.66304278
   0.21613434  0.23155880  0.48338424
   0.65589725  0.26865319  0.31888390
   0.68880523  0.33362800  0.55716983
   0.14825482  0.53953858  0.67447790
   0.35017949  0.56997715  0.80816187
   0.36868672  0.78712799  0.42704715
   0.50483272  0.68077254  0.31177942
   0.59835553  0.69305395  0.53352062
   0.32880393  0.74671033  0.48059699
 
 position of ions in cartesian coordinates  (Angst):
   4.68737740  2.22533730  4.87377120
   5.41815640  4.68425080  4.08310680
   3.26805010  3.55191210  6.77925560
   3.65516650  5.88059340  5.49365590
   3.30948400  2.25537190  5.77100380
   5.94067680  3.19461010  4.43544140
   2.95648780  5.16668010  6.79918910
   4.98905100  6.20365850  4.49450910
   3.27691080  1.05255990  6.63042780
   2.16134340  2.31558800  4.83384240
   6.55897250  2.68653190  3.18883900
   6.88805230  3.33628000  5.57169830
   1.48254820  5.39538580  6.74477900
   3.50179490  5.69977150  8.08161870
   3.68686720  7.87127990  4.27047150
   5.04832720  6.80772540  3.11779420
   5.98355530  6.93053950  5.33520620
   3.28803930  7.46710330  4.80596990
 


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


 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   218265. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1515. 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         1344
 Maximum index for augmentation-charges         4062 (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) : 0.3763672E+03  (-0.1431531E+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  =      1153.89586457
  -Hartree energ DENC   =     -2942.74103121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.66696137
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.00629710
  eigenvalues    EBANDS =      -268.17308233
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       376.36723329 eV

  energy without entropy =      376.37353040  energy(sigma->0) =      376.36933233


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




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



 eigenvalue-minimisations  :   877
 total energy-change (2. order) :-0.3726482E+03  (-0.3603247E+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  =      1153.89586457
  -Hartree energ DENC   =     -2942.74103121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.66696137
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00443777
  eigenvalues    EBANDS =      -640.83205193
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.71899856 eV

  energy without entropy =        3.71456079  energy(sigma->0) =        3.71751930


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




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



 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.9938135E+02  (-0.9906780E+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  =      1153.89586457
  -Hartree energ DENC   =     -2942.74103121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.66696137
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01700829
  eigenvalues    EBANDS =      -740.22597659
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.66235558 eV

  energy without entropy =      -95.67936387  energy(sigma->0) =      -95.66802501


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4515852E+01  (-0.4504901E+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  =      1153.89586457
  -Hartree energ DENC   =     -2942.74103121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.66696137
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02008194
  eigenvalues    EBANDS =      -744.74490201
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.17820735 eV

  energy without entropy =     -100.19828929  energy(sigma->0) =     -100.18490133


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.9197877E-01  (-0.9194284E-01)
 number of electron      50.0000046 magnetization 
 augmentation part        2.7043630 magnetization 

 Broyden mixing:
  rms(total) = 0.22711E+01    rms(broyden)= 0.22703E+01
  rms(prec ) = 0.27739E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -2942.74103121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.66696137
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01969436
  eigenvalues    EBANDS =      -744.83649321
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.27018613 eV

  energy without entropy =     -100.28988048  energy(sigma->0) =     -100.27675091


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




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



 eigenvalue-minimisations  :   677
 total energy-change (2. order) : 0.8657167E+01  (-0.3082836E+01)
 number of electron      50.0000039 magnetization 
 augmentation part        2.1382784 magnetization 

 Broyden mixing:
  rms(total) = 0.11830E+01    rms(broyden)= 0.11826E+01
  rms(prec ) = 0.13150E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1930
  1.1930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3045.68443506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.39427175
  PAW double counting   =      3158.00322950    -3096.39550300
  entropy T*S    EENTRO =         0.02314761
  eigenvalues    EBANDS =      -638.48474594
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.61301937 eV

  energy without entropy =      -91.63616698  energy(sigma->0) =      -91.62073524


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8499758E+00  (-0.1699528E+00)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0485901 magnetization 

 Broyden mixing:
  rms(total) = 0.48170E+00    rms(broyden)= 0.48163E+00
  rms(prec ) = 0.58694E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2747
  1.1163  1.4330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3073.08027257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.53681581
  PAW double counting   =      4871.04607312    -4809.56756191
  entropy T*S    EENTRO =         0.02467439
  eigenvalues    EBANDS =      -612.25378820
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.76304359 eV

  energy without entropy =      -90.78771798  energy(sigma->0) =      -90.77126839


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.3848522E+00  (-0.5269518E-01)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0679364 magnetization 

 Broyden mixing:
  rms(total) = 0.16564E+00    rms(broyden)= 0.16562E+00
  rms(prec ) = 0.22746E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4696
  2.1869  1.1109  1.1109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3089.25718570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.80209220
  PAW double counting   =      5631.28233652    -5569.80937798
  entropy T*S    EENTRO =         0.02369620
  eigenvalues    EBANDS =      -596.95076837
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.37819136 eV

  energy without entropy =      -90.40188756  energy(sigma->0) =      -90.38609010


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.9077236E-01  (-0.1311603E-01)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0702145 magnetization 

 Broyden mixing:
  rms(total) = 0.42520E-01    rms(broyden)= 0.42499E-01
  rms(prec ) = 0.87603E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5439
  2.3912  1.0932  1.0932  1.5980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3105.75102682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.80382126
  PAW double counting   =      5935.68120597    -5874.26002372
  entropy T*S    EENTRO =         0.02257531
  eigenvalues    EBANDS =      -581.31498677
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.28741900 eV

  energy without entropy =      -90.30999431  energy(sigma->0) =      -90.29494410


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.9745843E-02  (-0.4104216E-02)
 number of electron      50.0000038 magnetization 
 augmentation part        2.0608989 magnetization 

 Broyden mixing:
  rms(total) = 0.30116E-01    rms(broyden)= 0.30104E-01
  rms(prec ) = 0.55273E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6042
  2.3962  2.3962  0.9417  1.1435  1.1435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3115.10337822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.16749375
  PAW double counting   =      5949.49857892    -5888.08890598
  entropy T*S    EENTRO =         0.02256405
  eigenvalues    EBANDS =      -572.30504145
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.27767316 eV

  energy without entropy =      -90.30023721  energy(sigma->0) =      -90.28519451


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




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



 eigenvalue-minimisations  :   618
 total energy-change (2. order) :-0.4368225E-02  (-0.1126884E-02)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0673324 magnetization 

 Broyden mixing:
  rms(total) = 0.15537E-01    rms(broyden)= 0.15527E-01
  rms(prec ) = 0.32145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5430
  2.6017  2.2414  1.0453  1.0642  1.1527  1.1527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3117.16344441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.11428823
  PAW double counting   =      5868.10280414    -5806.65013262
  entropy T*S    EENTRO =         0.02353262
  eigenvalues    EBANDS =      -570.24010511
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.28204138 eV

  energy without entropy =      -90.30557400  energy(sigma->0) =      -90.28988559


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




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



 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.1708843E-02  (-0.2578195E-03)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0661912 magnetization 

 Broyden mixing:
  rms(total) = 0.11232E-01    rms(broyden)= 0.11231E-01
  rms(prec ) = 0.23201E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6589
  3.0608  2.7036  1.3028  1.3028  0.9716  1.1352  1.1352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3119.46439441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.19618622
  PAW double counting   =      5885.79609315    -5824.34481321
  entropy T*S    EENTRO =         0.02339847
  eigenvalues    EBANDS =      -568.02123622
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.28375022 eV

  energy without entropy =      -90.30714869  energy(sigma->0) =      -90.29154971


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




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



 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.4533763E-02  (-0.2665737E-03)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0659778 magnetization 

 Broyden mixing:
  rms(total) = 0.85512E-02    rms(broyden)= 0.85466E-02
  rms(prec ) = 0.14060E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6420
  3.4312  2.4728  2.0275  0.9162  1.1016  1.1016  1.0424  1.0424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3121.33763969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.20288141
  PAW double counting   =      5874.24732815    -5812.78520903
  entropy T*S    EENTRO =         0.02319482
  eigenvalues    EBANDS =      -566.16985542
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.28828399 eV

  energy without entropy =      -90.31147881  energy(sigma->0) =      -90.29601559


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.1787434E-02  (-0.4144626E-04)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0652992 magnetization 

 Broyden mixing:
  rms(total) = 0.51767E-02    rms(broyden)= 0.51762E-02
  rms(prec ) = 0.92140E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7754
  4.5816  2.6239  2.2117  0.9485  1.0465  1.1620  1.1620  1.1211  1.1211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3122.18214083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.23090119
  PAW double counting   =      5886.10289918    -5824.64297505
  entropy T*S    EENTRO =         0.02350148
  eigenvalues    EBANDS =      -565.35327315
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.29007142 eV

  energy without entropy =      -90.31357290  energy(sigma->0) =      -90.29790525


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




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



 eigenvalue-minimisations  :   626
 total energy-change (2. order) :-0.3291031E-02  (-0.9870978E-04)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0640970 magnetization 

 Broyden mixing:
  rms(total) = 0.37073E-02    rms(broyden)= 0.37018E-02
  rms(prec ) = 0.57356E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8543
  5.6111  2.7109  2.2648  1.7192  0.9558  0.9558  1.1047  1.1047  1.0579  1.0579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3122.82911924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.23895547
  PAW double counting   =      5887.78838172    -5826.33141830
  entropy T*S    EENTRO =         0.02391296
  eigenvalues    EBANDS =      -564.71509083
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.29336245 eV

  energy without entropy =      -90.31727541  energy(sigma->0) =      -90.30133344


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.1643931E-02  (-0.2074186E-04)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0646816 magnetization 

 Broyden mixing:
  rms(total) = 0.22761E-02    rms(broyden)= 0.22756E-02
  rms(prec ) = 0.34349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8180
  5.9613  2.7481  2.3935  1.7205  1.0713  1.0713  1.0794  1.0794  0.8871  0.9933
  0.9933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3122.83170833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.23047436
  PAW double counting   =      5886.08428784    -5824.62634533
  entropy T*S    EENTRO =         0.02390736
  eigenvalues    EBANDS =      -564.70663806
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.29500638 eV

  energy without entropy =      -90.31891375  energy(sigma->0) =      -90.30297550


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




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



 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.5405954E-03  (-0.1184947E-04)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0647924 magnetization 

 Broyden mixing:
  rms(total) = 0.14895E-02    rms(broyden)= 0.14877E-02
  rms(prec ) = 0.23360E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8684
  6.3765  2.8496  2.1324  2.1324  1.0746  1.0746  1.2609  1.2609  1.1614  1.1614
  0.9680  0.9680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3122.84358378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.22972036
  PAW double counting   =      5886.80730040    -5825.34947518
  entropy T*S    EENTRO =         0.02381974
  eigenvalues    EBANDS =      -564.69434428
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.29554698 eV

  energy without entropy =      -90.31936672  energy(sigma->0) =      -90.30348689


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




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



 eigenvalue-minimisations  :   660
 total energy-change (2. order) :-0.6853827E-03  (-0.1392975E-04)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0650376 magnetization 

 Broyden mixing:
  rms(total) = 0.14960E-02    rms(broyden)= 0.14949E-02
  rms(prec ) = 0.19941E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9187
  7.2555  3.5365  2.5867  2.1723  1.0631  1.0631  1.3275  1.0869  1.0869  0.9179
  0.9179  0.9644  0.9644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3122.74889439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.22362127
  PAW double counting   =      5884.88117716    -5823.42292438
  entropy T*S    EENTRO =         0.02386642
  eigenvalues    EBANDS =      -564.78409419
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.29623236 eV

  energy without entropy =      -90.32009878  energy(sigma->0) =      -90.30418783


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




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



 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.8373198E-04  (-0.1674121E-05)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0650463 magnetization 

 Broyden mixing:
  rms(total) = 0.11859E-02    rms(broyden)= 0.11858E-02
  rms(prec ) = 0.15295E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9084
  7.3191  3.7869  2.6358  2.1972  1.6307  1.1037  1.1037  1.1156  1.1156  0.9238
  0.9597  0.9597  0.9327  0.9327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3122.76261813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.22383979
  PAW double counting   =      5885.26792467    -5823.80991303
  entropy T*S    EENTRO =         0.02390944
  eigenvalues    EBANDS =      -564.77047459
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.29631609 eV

  energy without entropy =      -90.32022553  energy(sigma->0) =      -90.30428590


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




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



 eigenvalue-minimisations  :   623
 total energy-change (2. order) :-0.8764178E-04  (-0.4165885E-05)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0649064 magnetization 

 Broyden mixing:
  rms(total) = 0.48693E-03    rms(broyden)= 0.48520E-03
  rms(prec ) = 0.66098E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9253
  7.5349  4.2296  2.6565  2.3282  1.8306  1.1203  1.1203  1.0371  1.0371  0.9287
  0.9287  1.0868  1.0868  0.9772  0.9772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3122.76507761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.22426107
  PAW double counting   =      5885.72118478    -5824.26336236
  entropy T*S    EENTRO =         0.02394642
  eigenvalues    EBANDS =      -564.76837181
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.29640373 eV

  energy without entropy =      -90.32035016  energy(sigma->0) =      -90.30438588


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




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



 eigenvalue-minimisations  :   493
 total energy-change (2. order) :-0.4635107E-04  (-0.5842448E-06)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0648732 magnetization 

 Broyden mixing:
  rms(total) = 0.38853E-03    rms(broyden)= 0.38848E-03
  rms(prec ) = 0.50027E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9292
  7.7897  4.4096  2.6146  2.6146  1.8084  1.0975  1.0975  1.4084  1.1421  1.1421
  1.0115  0.9438  0.9813  0.9813  0.9127  0.9127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3122.75848822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.22412978
  PAW double counting   =      5885.76688929    -5824.30906293
  entropy T*S    EENTRO =         0.02394148
  eigenvalues    EBANDS =      -564.77487525
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.29645008 eV

  energy without entropy =      -90.32039157  energy(sigma->0) =      -90.30443058


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




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



 eigenvalue-minimisations  :   406
 total energy-change (2. order) :-0.2848290E-04  (-0.2998881E-06)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0648643 magnetization 

 Broyden mixing:
  rms(total) = 0.34799E-03    rms(broyden)= 0.34797E-03
  rms(prec ) = 0.44517E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9826
  7.9839  4.8867  3.0060  2.5760  2.2022  1.8000  0.9502  0.9502  1.0941  1.0941
  1.1203  1.1203  1.0517  1.0517  0.9497  0.9497  0.9169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3122.75930235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.22424190
  PAW double counting   =      5885.74352226    -5824.28567375
  entropy T*S    EENTRO =         0.02396912
  eigenvalues    EBANDS =      -564.77425150
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.29647857 eV

  energy without entropy =      -90.32044768  energy(sigma->0) =      -90.30446827


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




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



 eigenvalue-minimisations  :   458
 total energy-change (2. order) :-0.9891842E-05  (-0.2452787E-06)
 number of electron      50.0000039 magnetization 
 augmentation part        2.0648643 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1153.89586457
  -Hartree energ DENC   =     -3122.76410473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.22453257
  PAW double counting   =      5885.66899771    -5824.21114514
  entropy T*S    EENTRO =         0.02399598
  eigenvalues    EBANDS =      -564.76978061
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.29648846 eV

  energy without entropy =      -90.32048444  energy(sigma->0) =      -90.30448712


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




 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 -79.6473       2 -79.5757       3 -79.5835       4 -79.6063       5 -93.0311
       6 -93.0109       7 -93.0850       8 -93.4003       9 -39.6223      10 -39.5882
      11 -39.6924      12 -39.6425      13 -39.5670      14 -39.5744      15 -40.7000
      16 -39.7291      17 -39.7828      18 -41.1084
 
 
 
 E-fermi :  -5.6665     XC(G=0):  -2.5651     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2883      2.00000
      2     -23.7436      2.00000
      3     -23.6971      2.00000
      4     -23.1266      2.00000
      5     -14.3567      2.00000
      6     -13.1217      2.00000
      7     -12.9972      2.00000
      8     -11.2779      2.00000
      9     -10.7273      2.00000
     10     -10.0321      2.00000
     11      -9.5421      2.00000
     12      -9.2326      2.00000
     13      -9.1428      2.00000
     14      -8.9553      2.00000
     15      -8.4466      2.00000
     16      -8.3581      2.00000
     17      -8.0307      2.00000
     18      -7.4718      2.00000
     19      -7.4424      2.00000
     20      -7.0247      2.00000
     21      -6.9447      2.00000
     22      -6.4740      2.00000
     23      -6.1393      2.00416
     24      -5.9776      2.05023
     25      -5.8150      1.94773
     26       0.0112      0.00000
     27       0.2696      0.00000
     28       0.4871      0.00000
     29       0.6657      0.00000
     30       0.8086      0.00000
     31       1.3257      0.00000
     32       1.3832      0.00000
     33       1.5237      0.00000
     34       1.5808      0.00000
     35       1.6670      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2886      2.00000
      2     -23.7441      2.00000
      3     -23.6976      2.00000
      4     -23.1272      2.00000
      5     -14.3569      2.00000
      6     -13.1221      2.00000
      7     -12.9975      2.00000
      8     -11.2784      2.00000
      9     -10.7276      2.00000
     10     -10.0317      2.00000
     11      -9.5431      2.00000
     12      -9.2334      2.00000
     13      -9.1436      2.00000
     14      -8.9553      2.00000
     15      -8.4472      2.00000
     16      -8.3586      2.00000
     17      -8.0310      2.00000
     18      -7.4727      2.00000
     19      -7.4433      2.00000
     20      -7.0258      2.00000
     21      -6.9456      2.00000
     22      -6.4746      2.00000
     23      -6.1394      2.00415
     24      -5.9775      2.05027
     25      -5.8190      1.95978
     26       0.1982      0.00000
     27       0.2653      0.00000
     28       0.4580      0.00000
     29       0.6489      0.00000
     30       0.7995      0.00000
     31       1.0128      0.00000
     32       1.3696      0.00000
     33       1.4352      0.00000
     34       1.5722      0.00000
     35       1.7566      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2886      2.00000
      2     -23.7441      2.00000
      3     -23.6977      2.00000
      4     -23.1271      2.00000
      5     -14.3556      2.00000
      6     -13.1260      2.00000
      7     -12.9974      2.00000
      8     -11.2703      2.00000
      9     -10.7247      2.00000
     10     -10.0408      2.00000
     11      -9.5493      2.00000
     12      -9.2413      2.00000
     13      -9.1420      2.00000
     14      -8.9561      2.00000
     15      -8.4477      2.00000
     16      -8.3336      2.00000
     17      -8.0423      2.00000
     18      -7.4624      2.00000
     19      -7.4400      2.00000
     20      -7.0297      2.00000
     21      -6.9413      2.00000
     22      -6.4811      2.00000
     23      -6.1475      2.00350
     24      -5.9872      2.04578
     25      -5.8104      1.93298
     26       0.0990      0.00000
     27       0.3587      0.00000
     28       0.5234      0.00000
     29       0.5883      0.00000
     30       0.9562      0.00000
     31       1.2129      0.00000
     32       1.2740      0.00000
     33       1.4058      0.00000
     34       1.5790      0.00000
     35       1.7126      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2886      2.00000
      2     -23.7442      2.00000
      3     -23.6976      2.00000
      4     -23.1270      2.00000
      5     -14.3569      2.00000
      6     -13.1220      2.00000
      7     -12.9974      2.00000
      8     -11.2783      2.00000
      9     -10.7278      2.00000
     10     -10.0325      2.00000
     11      -9.5425      2.00000
     12      -9.2331      2.00000
     13      -9.1442      2.00000
     14      -8.9556      2.00000
     15      -8.4459      2.00000
     16      -8.3585      2.00000
     17      -8.0319      2.00000
     18      -7.4727      2.00000
     19      -7.4433      2.00000
     20      -7.0259      2.00000
     21      -6.9434      2.00000
     22      -6.4750      2.00000
     23      -6.1417      2.00396
     24      -5.9781      2.05003
     25      -5.8169      1.95363
     26       0.1813      0.00000
     27       0.2538      0.00000
     28       0.5201      0.00000
     29       0.6229      0.00000
     30       0.8163      0.00000
     31       0.8783      0.00000
     32       1.3872      0.00000
     33       1.5009      0.00000
     34       1.6928      0.00000
     35       1.7592      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2886      2.00000
      2     -23.7442      2.00000
      3     -23.6976      2.00000
      4     -23.1271      2.00000
      5     -14.3556      2.00000
      6     -13.1262      2.00000
      7     -12.9973      2.00000
      8     -11.2702      2.00000
      9     -10.7242      2.00000
     10     -10.0402      2.00000
     11      -9.5498      2.00000
     12      -9.2415      2.00000
     13      -9.1424      2.00000
     14      -8.9555      2.00000
     15      -8.4477      2.00000
     16      -8.3335      2.00000
     17      -8.0423      2.00000
     18      -7.4623      2.00000
     19      -7.4403      2.00000
     20      -7.0300      2.00000
     21      -6.9417      2.00000
     22      -6.4806      2.00000
     23      -6.1471      2.00353
     24      -5.9860      2.04633
     25      -5.8137      1.94372
     26       0.2715      0.00000
     27       0.3670      0.00000
     28       0.5646      0.00000
     29       0.6391      0.00000
     30       0.8586      0.00000
     31       0.9465      0.00000
     32       1.2998      0.00000
     33       1.4220      0.00000
     34       1.4811      0.00000
     35       1.5821      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2885      2.00000
      2     -23.7442      2.00000
      3     -23.6977      2.00000
      4     -23.1270      2.00000
      5     -14.3557      2.00000
      6     -13.1261      2.00000
      7     -12.9972      2.00000
      8     -11.2703      2.00000
      9     -10.7245      2.00000
     10     -10.0410      2.00000
     11      -9.5491      2.00000
     12      -9.2413      2.00000
     13      -9.1431      2.00000
     14      -8.9560      2.00000
     15      -8.4465      2.00000
     16      -8.3335      2.00000
     17      -8.0431      2.00000
     18      -7.4624      2.00000
     19      -7.4400      2.00000
     20      -7.0298      2.00000
     21      -6.9394      2.00000
     22      -6.4810      2.00000
     23      -6.1489      2.00340
     24      -5.9868      2.04598
     25      -5.8116      1.93689
     26       0.2208      0.00000
     27       0.3918      0.00000
     28       0.5149      0.00000
     29       0.6110      0.00000
     30       0.9544      0.00000
     31       0.9845      0.00000
     32       1.2322      0.00000
     33       1.3887      0.00000
     34       1.5814      0.00000
     35       1.6484      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2886      2.00000
      2     -23.7440      2.00000
      3     -23.6977      2.00000
      4     -23.1271      2.00000
      5     -14.3569      2.00000
      6     -13.1220      2.00000
      7     -12.9974      2.00000
      8     -11.2784      2.00000
      9     -10.7274      2.00000
     10     -10.0317      2.00000
     11      -9.5430      2.00000
     12      -9.2333      2.00000
     13      -9.1447      2.00000
     14      -8.9551      2.00000
     15      -8.4459      2.00000
     16      -8.3585      2.00000
     17      -8.0318      2.00000
     18      -7.4727      2.00000
     19      -7.4437      2.00000
     20      -7.0261      2.00000
     21      -6.9437      2.00000
     22      -6.4747      2.00000
     23      -6.1407      2.00404
     24      -5.9771      2.05047
     25      -5.8202      1.96324
     26       0.2276      0.00000
     27       0.3092      0.00000
     28       0.5516      0.00000
     29       0.6731      0.00000
     30       0.8272      0.00000
     31       0.9715      0.00000
     32       1.2497      0.00000
     33       1.4133      0.00000
     34       1.4502      0.00000
     35       1.6332      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2881      2.00000
      2     -23.7438      2.00000
      3     -23.6973      2.00000
      4     -23.1267      2.00000
      5     -14.3555      2.00000
      6     -13.1259      2.00000
      7     -12.9971      2.00000
      8     -11.2698      2.00000
      9     -10.7238      2.00000
     10     -10.0398      2.00000
     11      -9.5494      2.00000
     12      -9.2411      2.00000
     13      -9.1432      2.00000
     14      -8.9550      2.00000
     15      -8.4461      2.00000
     16      -8.3332      2.00000
     17      -8.0425      2.00000
     18      -7.4618      2.00000
     19      -7.4397      2.00000
     20      -7.0296      2.00000
     21      -6.9394      2.00000
     22      -6.4802      2.00000
     23      -6.1479      2.00347
     24      -5.9850      2.04683
     25      -5.8144      1.94589
     26       0.3228      0.00000
     27       0.3964      0.00000
     28       0.5874      0.00000
     29       0.6166      0.00000
     30       0.9592      0.00000
     31       1.0515      0.00000
     32       1.2361      0.00000
     33       1.2682      0.00000
     34       1.5090      0.00000
     35       1.5747      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
 13.672 -16.751  -0.046  -0.022   0.005   0.058   0.027  -0.007
-16.751  20.554   0.059   0.028  -0.007  -0.074  -0.035   0.008
 -0.046   0.059 -10.246   0.012  -0.039  12.656  -0.017   0.052
 -0.022   0.028   0.012 -10.245   0.061  -0.017  12.655  -0.082
  0.005  -0.007  -0.039   0.061 -10.331   0.052  -0.082  12.770
  0.058  -0.074  12.656  -0.017   0.052 -15.552   0.022  -0.070
  0.027  -0.035  -0.017  12.655  -0.082   0.022 -15.550   0.110
 -0.007   0.008   0.052  -0.082  12.770  -0.070   0.110 -15.705
 total augmentation occupancy for first ion, spin component:           1
  3.007   0.571   0.164   0.074  -0.020   0.066   0.030  -0.008
  0.571   0.140   0.151   0.070  -0.017   0.031   0.014  -0.004
  0.164   0.151   2.279  -0.029   0.080   0.287  -0.018   0.054
  0.074   0.070  -0.029   2.287  -0.118  -0.018   0.288  -0.084
 -0.020  -0.017   0.080  -0.118   2.445   0.054  -0.084   0.403
  0.066   0.031   0.287  -0.018   0.054   0.041  -0.005   0.015
  0.030   0.014  -0.018   0.288  -0.084  -0.005   0.042  -0.023
 -0.008  -0.004   0.054  -0.084   0.403   0.015  -0.023   0.075


------------------------ 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      26.41925  1300.95267  -173.47823   -61.20249   -79.70488  -743.84498
  Hartree   763.67760  1724.52159   634.56113   -49.99422   -53.29438  -488.04462
  E(xc)    -204.82255  -204.10222  -205.09474    -0.14130    -0.19219    -0.65715
  Local   -1369.79259 -3582.61607 -1050.00000   111.05181   129.63964  1209.56995
  n-local    12.83454    14.21424    16.50544     1.44017     0.61634    -0.25363
  augment     7.88681     6.95984     7.75359    -0.19713    -0.00346     0.77204
  Kinetic   753.44934   734.89594   757.94681    -3.70281     2.54548    24.11050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.8145430      2.3590413     -4.2729470     -2.7459862     -0.3934563      1.6521045
  in kB       -4.5093969      3.7796024     -6.8460189     -4.3995568     -0.6303868      2.6469644
  external PRESSURE =      -2.5252711 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.412E+02 0.202E+03 0.687E+02   0.433E+02 -.221E+03 -.776E+02   -.199E+01 0.189E+02 0.886E+01   0.686E-03 -.577E-03 -.609E-03
   -.109E+03 -.363E+02 0.164E+03   0.107E+03 0.369E+02 -.181E+03   0.263E+01 -.477E+00 0.161E+02   0.503E-03 -.859E-04 -.378E-03
   0.690E+02 0.696E+02 -.195E+03   -.637E+02 -.758E+02 0.215E+03   -.528E+01 0.619E+01 -.194E+02   0.390E-03 -.394E-03 -.481E-03
   0.921E+02 -.139E+03 -.573E+01   -.101E+03 0.146E+03 -.143E+01   0.917E+01 -.689E+01 0.708E+01   0.686E-03 0.557E-03 -.783E-03
   0.117E+03 0.144E+03 -.118E+02   -.120E+03 -.146E+03 0.117E+02   0.283E+01 0.200E+01 0.669E-01   0.784E-03 -.382E-03 -.716E-03
   -.176E+03 0.790E+02 0.431E+02   0.179E+03 -.780E+02 -.431E+02   -.285E+01 -.128E+01 0.125E+00   0.959E-04 -.104E-02 0.117E-03
   0.109E+03 -.850E+02 -.140E+03   -.111E+03 0.859E+02 0.143E+03   0.192E+01 -.966E+00 -.264E+01   0.457E-03 0.264E-03 -.600E-03
   -.719E+02 -.164E+03 0.611E+02   0.788E+02 0.164E+03 -.627E+02   -.707E+01 -.271E+00 0.202E+01   -.918E-04 0.529E-03 0.122E-03
   0.110E+02 0.426E+02 -.284E+02   -.110E+02 -.454E+02 0.303E+02   0.715E-01 0.262E+01 -.190E+01   0.679E-04 -.879E-04 -.833E-04
   0.464E+02 0.152E+02 0.275E+02   -.490E+02 -.150E+02 -.296E+02   0.246E+01 -.127E+00 0.202E+01   0.167E-04 -.706E-04 -.829E-04
   -.321E+02 0.216E+02 0.411E+02   0.335E+02 -.229E+02 -.438E+02   -.134E+01 0.105E+01 0.275E+01   0.146E-04 -.711E-04 0.331E-04
   -.470E+02 0.565E+01 -.292E+02   0.492E+02 -.550E+01 0.317E+02   -.200E+01 -.343E+00 -.242E+01   0.270E-04 -.673E-04 -.590E-04
   0.515E+02 -.142E+02 -.119E+02   -.545E+02 0.146E+02 0.117E+02   0.311E+01 -.472E+00 0.817E-01   -.109E-03 0.350E-04 -.509E-04
   -.536E+01 -.225E+02 -.493E+02   0.657E+01 0.236E+02 0.519E+02   -.113E+01 -.111E+01 -.273E+01   0.105E-03 0.744E-04 0.687E-04
   0.352E+01 -.392E+02 0.274E+02   -.197E+01 0.424E+02 -.305E+02   -.212E+01 -.262E+01 0.323E+01   0.102E-03 -.583E-05 0.173E-04
   -.838E+01 -.292E+02 0.457E+02   0.812E+01 0.304E+02 -.482E+02   -.277E+00 -.116E+01 0.285E+01   0.702E-04 0.492E-04 0.134E-04
   -.395E+02 -.334E+02 -.186E+02   0.416E+02 0.349E+02 0.204E+02   -.211E+01 -.154E+01 -.176E+01   0.173E-05 0.319E-04 -.613E-04
   0.323E+02 -.323E+02 0.373E+00   -.348E+02 0.310E+02 0.230E+01   0.268E+01 0.236E+01 -.329E+01   0.105E-03 -.537E-04 0.268E-04
 -----------------------------------------------------------------------------------------------
   0.131E+01 -.158E+02 -.110E+02   -.711E-14 -.497E-13 0.711E-14   -.130E+01 0.159E+02 0.110E+02   0.391E-02 -.129E-02 -.351E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68738      2.22534      4.87377         0.143389     -0.060342     -0.009479
      5.41816      4.68425      4.08311         0.303888      0.098068     -0.240740
      3.26805      3.55191      6.77926         0.018354     -0.004400      0.065616
      3.65517      5.88059      5.49366         0.335895     -0.212670     -0.078983
      3.30948      2.25537      5.77100        -0.042622     -0.020755      0.040465
      5.94068      3.19461      4.43544         0.068820     -0.207895      0.083676
      2.95649      5.16668      6.79919         0.045684     -0.059310      0.020037
      4.98905      6.20366      4.49451        -0.152339     -0.528614      0.400119
      3.27691      1.05256      6.63043         0.014408     -0.137731      0.006213
      2.16134      2.31559      4.83384        -0.106102     -0.025142     -0.067809
      6.55897      2.68653      3.18884         0.050400     -0.258224      0.050028
      6.88805      3.33628      5.57170         0.149191     -0.198506      0.063271
      1.48255      5.39539      6.74478         0.089343      0.011323     -0.123555
      3.50179      5.69977      8.08162         0.072018      0.019438     -0.141169
      3.68687      7.87128      4.27047        -0.572369      0.520013      0.171025
      5.04833      6.80773      3.11779        -0.539340      0.051356      0.331031
      5.98356      6.93054      5.33521        -0.055556     -0.044548      0.044026
      3.28804      7.46710      4.80597         0.176937      1.057939     -0.613771
 -----------------------------------------------------------------------------------
    total drift:                                0.013778      0.013941     -0.001694


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.2964884595 eV

  energy  without entropy=      -90.3204844374  energy(sigma->0) =      -90.30448712
 


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




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



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   2.971   0.005   4.213
    2        1.236   2.995   0.005   4.236
    3        1.237   2.973   0.005   4.215
    4        1.235   2.971   0.004   4.211
    5        0.674   0.962   0.307   1.943
    6        0.674   0.972   0.319   1.965
    7        0.670   0.953   0.306   1.929
    8        0.667   0.924   0.294   1.885
    9        0.153   0.001   0.000   0.154
   10        0.153   0.001   0.000   0.154
   11        0.153   0.001   0.000   0.153
   12        0.153   0.001   0.000   0.153
   13        0.152   0.001   0.000   0.153
   14        0.152   0.001   0.000   0.152
   15        0.159   0.001   0.000   0.160
   16        0.150   0.001   0.000   0.150
   17        0.151   0.001   0.000   0.152
   18        0.148   0.002   0.000   0.150
--------------------------------------------------
tot           9.16   15.73    1.25   26.13
 

 total amount of memory used by VASP MPI-rank0   218265. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1515. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      159.644
                            User time (sec):      158.857
                          System time (sec):        0.788
                         Elapsed time (sec):      159.819
  
                   Maximum memory used (kb):      894128.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       175398
                          Major page faults:            0
                 Voluntary context switches:         2736