iterations/neb0_image02_iter214_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.30  06:28:54
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.461  0.259  0.491-   6 1.63   5 1.64
   2  0.529  0.489  0.368-   6 1.64   8 1.65
   3  0.315  0.359  0.697-   5 1.64   7 1.65
   4  0.264  0.611  0.603-  18 0.97   7 1.65
   5  0.328  0.239  0.584-   9 1.49  10 1.49   1 1.64   3 1.64
   6  0.584  0.347  0.429-  11 1.48  12 1.49   1 1.63   2 1.64
   7  0.248  0.505  0.729-  13 1.48  14 1.49   3 1.65   4 1.65
   8  0.557  0.651  0.359-  15 1.49  16 1.49  17 1.50   2 1.65
   9  0.341  0.110  0.656-   5 1.49
  10  0.208  0.241  0.495-   5 1.49
  11  0.643  0.268  0.318-   6 1.48
  12  0.683  0.377  0.536-   6 1.49
  13  0.101  0.489  0.745-   7 1.48
  14  0.314  0.555  0.852-   7 1.49
  15  0.431  0.717  0.314-   8 1.49
  16  0.667  0.681  0.262-   8 1.49
  17  0.594  0.705  0.494-   8 1.50
  18  0.340  0.670  0.597-   4 0.97
 
  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)
     0.461018890  0.258750010  0.491098570
     0.529096010  0.489098960  0.368091090
     0.315490920  0.358673340  0.696776040
     0.264324500  0.610555180  0.602847640
     0.327625830  0.239402880  0.584327320
     0.583947000  0.346796820  0.429242700
     0.247525300  0.505207030  0.728760870
     0.557095130  0.651158720  0.359056000
     0.341419850  0.109842300  0.655990580
     0.208271900  0.241037410  0.495243770
     0.643403530  0.268312460  0.318498130
     0.683351080  0.376526300  0.536083410
     0.100732200  0.489451040  0.744624500
     0.314133950  0.554647570  0.852307240
     0.431443590  0.716842530  0.314455120
     0.667098100  0.680968730  0.262420480
     0.593689280  0.704992560  0.494351930
     0.340419120  0.670254160  0.596882670

  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) 
   0.46101889  0.25875001  0.49109857
   0.52909601  0.48909896  0.36809109
   0.31549092  0.35867334  0.69677604
   0.26432450  0.61055518  0.60284764
   0.32762583  0.23940288  0.58432732
   0.58394700  0.34679682  0.42924270
   0.24752530  0.50520703  0.72876087
   0.55709513  0.65115872  0.35905600
   0.34141985  0.10984230  0.65599058
   0.20827190  0.24103741  0.49524377
   0.64340353  0.26831246  0.31849813
   0.68335108  0.37652630  0.53608341
   0.10073220  0.48945104  0.74462450
   0.31413395  0.55464757  0.85230724
   0.43144359  0.71684253  0.31445512
   0.66709810  0.68096873  0.26242048
   0.59368928  0.70499256  0.49435193
   0.34041912  0.67025416  0.59688267
 
 position of ions in cartesian coordinates  (Angst):
   4.61018890  2.58750010  4.91098570
   5.29096010  4.89098960  3.68091090
   3.15490920  3.58673340  6.96776040
   2.64324500  6.10555180  6.02847640
   3.27625830  2.39402880  5.84327320
   5.83947000  3.46796820  4.29242700
   2.47525300  5.05207030  7.28760870
   5.57095130  6.51158720  3.59056000
   3.41419850  1.09842300  6.55990580
   2.08271900  2.41037410  4.95243770
   6.43403530  2.68312460  3.18498130
   6.83351080  3.76526300  5.36083410
   1.00732200  4.89451040  7.44624500
   3.14133950  5.54647570  8.52307240
   4.31443590  7.16842530  3.14455120
   6.67098100  6.80968730  2.62420480
   5.93689280  7.04992560  4.94351930
   3.40419120  6.70254160  5.96882670
 


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


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

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

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

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

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


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

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

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


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


 Maximum index for non-local projection operator         1352
 Maximum index for augmentation-charges         4067 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.177
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3



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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.3667695E+03  (-0.1429763E+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  =       851.92454118
  -Hartree energ DENC   =     -2646.17267190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83705421
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00316366
  eigenvalues    EBANDS =      -271.54738458
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       366.76952057 eV

  energy without entropy =      366.76635691  energy(sigma->0) =      366.76846602


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




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



 eigenvalue-minimisations  :   869
 total energy-change (2. order) :-0.3653817E+03  (-0.3544410E+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  =       851.92454118
  -Hartree energ DENC   =     -2646.17267190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83705421
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00313696
  eigenvalues    EBANDS =      -636.92904409
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.38783435 eV

  energy without entropy =        1.38469739  energy(sigma->0) =        1.38678870


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




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



 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.9712222E+02  (-0.9678977E+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  =       851.92454118
  -Hartree energ DENC   =     -2646.17267190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83705421
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02193772
  eigenvalues    EBANDS =      -734.07006901
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.73438979 eV

  energy without entropy =      -95.75632752  energy(sigma->0) =      -95.74170237


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4512525E+01  (-0.4501908E+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  =       851.92454118
  -Hartree energ DENC   =     -2646.17267190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83705421
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02847452
  eigenvalues    EBANDS =      -738.58913089
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.24691488 eV

  energy without entropy =     -100.27538940  energy(sigma->0) =     -100.25640638


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.8853150E-01  (-0.8849263E-01)
 number of electron      50.0000115 magnetization 
 augmentation part        2.6723864 magnetization 

 Broyden mixing:
  rms(total) = 0.22242E+01    rms(broyden)= 0.22233E+01
  rms(prec ) = 0.27357E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2646.17267190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.83705421
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02813644
  eigenvalues    EBANDS =      -738.67732430
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.33544637 eV

  energy without entropy =     -100.36358281  energy(sigma->0) =     -100.34482519


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.8657860E+01  (-0.3095495E+01)
 number of electron      50.0000097 magnetization 
 augmentation part        2.1099128 magnetization 

 Broyden mixing:
  rms(total) = 0.11723E+01    rms(broyden)= 0.11720E+01
  rms(prec ) = 0.13055E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1678
  1.1678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2749.38819898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.61515669
  PAW double counting   =      3107.89683259    -3046.31456429
  entropy T*S    EENTRO =         0.02397315
  eigenvalues    EBANDS =      -632.07047834
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.67758680 eV

  energy without entropy =      -91.70155995  energy(sigma->0) =      -91.68557785


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.8215487E+00  (-0.1833796E+00)
 number of electron      50.0000095 magnetization 
 augmentation part        2.0217946 magnetization 

 Broyden mixing:
  rms(total) = 0.48435E+00    rms(broyden)= 0.48428E+00
  rms(prec ) = 0.59066E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2589
  1.1440  1.3738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2775.74119685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.71681078
  PAW double counting   =      4742.72042663    -4681.25037058
  entropy T*S    EENTRO =         0.02268352
  eigenvalues    EBANDS =      -606.88408400
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.85603811 eV

  energy without entropy =      -90.87872164  energy(sigma->0) =      -90.86359929


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.3811408E+00  (-0.5543438E-01)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0453664 magnetization 

 Broyden mixing:
  rms(total) = 0.16941E+00    rms(broyden)= 0.16939E+00
  rms(prec ) = 0.23016E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4671
  2.2017  1.0998  1.0998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2790.54389273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.94560922
  PAW double counting   =      5451.65592382    -5390.18650970
  entropy T*S    EENTRO =         0.02211078
  eigenvalues    EBANDS =      -592.92783109
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.47489732 eV

  energy without entropy =      -90.49700810  energy(sigma->0) =      -90.48226758


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8581332E-01  (-0.1362230E-01)
 number of electron      50.0000098 magnetization 
 augmentation part        2.0488659 magnetization 

 Broyden mixing:
  rms(total) = 0.42833E-01    rms(broyden)= 0.42810E-01
  rms(prec ) = 0.85001E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5326
  2.3942  1.1070  1.1070  1.5220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2806.55417158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.98297761
  PAW double counting   =      5764.81707445    -5703.40358789
  entropy T*S    EENTRO =         0.02186582
  eigenvalues    EBANDS =      -577.81293478
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38908400 eV

  energy without entropy =      -90.41094981  energy(sigma->0) =      -90.39637260


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.5071280E-02  (-0.4883244E-02)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0379674 magnetization 

 Broyden mixing:
  rms(total) = 0.32978E-01    rms(broyden)= 0.32964E-01
  rms(prec ) = 0.55006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5378
  2.2527  2.2527  0.9262  1.1288  1.1288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2815.33134004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.35747013
  PAW double counting   =      5803.76226558    -5742.36404291
  entropy T*S    EENTRO =         0.02159248
  eigenvalues    EBANDS =      -569.38965035
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38401272 eV

  energy without entropy =      -90.40560520  energy(sigma->0) =      -90.39121021


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




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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.3767423E-02  (-0.8126076E-03)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0414680 magnetization 

 Broyden mixing:
  rms(total) = 0.11651E-01    rms(broyden)= 0.11648E-01
  rms(prec ) = 0.31042E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5441
  2.6584  2.0703  1.0747  1.0747  1.1934  1.1934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2815.87207095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.28025447
  PAW double counting   =      5745.50538427    -5684.07095455
  entropy T*S    EENTRO =         0.02154244
  eigenvalues    EBANDS =      -568.81162820
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38778014 eV

  energy without entropy =      -90.40932258  energy(sigma->0) =      -90.39496096


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




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



 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.2806644E-02  (-0.6159987E-03)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0446023 magnetization 

 Broyden mixing:
  rms(total) = 0.13060E-01    rms(broyden)= 0.13053E-01
  rms(prec ) = 0.23609E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5193
  2.6473  2.6473  0.9744  1.1495  1.1495  1.0333  1.0333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2818.40875442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36100654
  PAW double counting   =      5748.65498383    -5687.21081177
  entropy T*S    EENTRO =         0.02131388
  eigenvalues    EBANDS =      -566.36801721
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39058678 eV

  energy without entropy =      -90.41190066  energy(sigma->0) =      -90.39769141


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




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



 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2764708E-02  (-0.1821101E-03)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0427225 magnetization 

 Broyden mixing:
  rms(total) = 0.82908E-02    rms(broyden)= 0.82886E-02
  rms(prec ) = 0.15148E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6512
  3.3984  2.4975  2.1119  0.9328  1.0821  1.0821  1.0524  1.0524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2819.46872229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.35845230
  PAW double counting   =      5732.44326398    -5670.99604222
  entropy T*S    EENTRO =         0.02129507
  eigenvalues    EBANDS =      -565.31129071
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39335149 eV

  energy without entropy =      -90.41464656  energy(sigma->0) =      -90.40044985


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




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



 eigenvalue-minimisations  :   629
 total energy-change (2. order) :-0.3172275E-02  (-0.1268004E-03)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0414840 magnetization 

 Broyden mixing:
  rms(total) = 0.67974E-02    rms(broyden)= 0.67954E-02
  rms(prec ) = 0.10005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7109
  4.3057  2.4529  2.4529  1.1675  1.1675  1.0665  0.8949  0.9449  0.9449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2820.98582799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.40165675
  PAW double counting   =      5744.64307426    -5683.19585068
  entropy T*S    EENTRO =         0.02120164
  eigenvalues    EBANDS =      -563.84047013
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39652377 eV

  energy without entropy =      -90.41772541  energy(sigma->0) =      -90.40359098


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.1894070E-02  (-0.3396879E-04)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0408118 magnetization 

 Broyden mixing:
  rms(total) = 0.47066E-02    rms(broyden)= 0.47057E-02
  rms(prec ) = 0.68820E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8111
  5.3256  2.6894  2.3548  1.5557  1.0509  1.0509  1.0970  1.0970  0.9450  0.9450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2821.45411213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.41139324
  PAW double counting   =      5744.93168369    -5683.48639575
  entropy T*S    EENTRO =         0.02114611
  eigenvalues    EBANDS =      -563.38182537
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39841784 eV

  energy without entropy =      -90.41956395  energy(sigma->0) =      -90.40546654


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.1444655E-02  (-0.8888891E-04)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0430076 magnetization 

 Broyden mixing:
  rms(total) = 0.38973E-02    rms(broyden)= 0.38926E-02
  rms(prec ) = 0.52988E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8473
  5.9009  2.8073  2.6060  1.7602  1.0282  1.0282  1.1374  1.1374  1.0606  0.9592
  0.8954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2821.27980487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39042587
  PAW double counting   =      5737.90861834    -5676.45882244
  entropy T*S    EENTRO =         0.02114853
  eigenvalues    EBANDS =      -563.54112030
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39986249 eV

  energy without entropy =      -90.42101102  energy(sigma->0) =      -90.40691200


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




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



 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.6377028E-03  (-0.1665499E-04)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0425262 magnetization 

 Broyden mixing:
  rms(total) = 0.21015E-02    rms(broyden)= 0.21011E-02
  rms(prec ) = 0.26296E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8042
  6.1082  2.8669  2.3065  2.0752  1.0445  1.0445  1.1548  1.1548  1.0371  1.0371
  0.9348  0.8857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2821.39027458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39393247
  PAW double counting   =      5741.08040336    -5679.63250402
  entropy T*S    EENTRO =         0.02117500
  eigenvalues    EBANDS =      -563.43292480
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40050020 eV

  energy without entropy =      -90.42167519  energy(sigma->0) =      -90.40755853


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.2116293E-03  (-0.4633979E-05)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0424289 magnetization 

 Broyden mixing:
  rms(total) = 0.83582E-03    rms(broyden)= 0.83517E-03
  rms(prec ) = 0.12546E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9447
  7.0756  3.5562  2.6077  2.2354  1.5062  1.0517  1.0517  1.1404  1.1404  1.0628
  1.0628  0.8948  0.8948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2821.34214238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39076189
  PAW double counting   =      5741.23388919    -5679.78569416
  entropy T*S    EENTRO =         0.02115335
  eigenvalues    EBANDS =      -563.47837208
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40071182 eV

  energy without entropy =      -90.42186517  energy(sigma->0) =      -90.40776294


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




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



 eigenvalue-minimisations  :   577
 total energy-change (2. order) :-0.2207275E-03  (-0.3443609E-05)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0421475 magnetization 

 Broyden mixing:
  rms(total) = 0.48243E-03    rms(broyden)= 0.48158E-03
  rms(prec ) = 0.67547E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9118
  7.2532  3.9460  2.5884  2.2445  1.5561  1.0547  1.0547  1.0911  1.0911  1.1147
  1.1147  0.9501  0.8998  0.8057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2821.36757024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39224273
  PAW double counting   =      5743.54155003    -5682.09382973
  entropy T*S    EENTRO =         0.02114041
  eigenvalues    EBANDS =      -563.45415813
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40093255 eV

  energy without entropy =      -90.42207296  energy(sigma->0) =      -90.40797936


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




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



 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.3234055E-04  (-0.2652037E-06)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0421475 magnetization 

 Broyden mixing:
  rms(total) = 0.40170E-03    rms(broyden)= 0.40166E-03
  rms(prec ) = 0.54129E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9657
  7.4919  4.1639  2.5046  2.5046  1.9792  1.0632  1.0632  1.2076  1.2076  1.2456
  1.2456  1.1098  0.9031  0.9031  0.8923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2821.35805998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39168412
  PAW double counting   =      5743.08840128    -5681.64052400
  entropy T*S    EENTRO =         0.02115056
  eigenvalues    EBANDS =      -563.46330924
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40096489 eV

  energy without entropy =      -90.42211545  energy(sigma->0) =      -90.40801508


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




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



 eigenvalue-minimisations  :   406
 total energy-change (2. order) :-0.5718893E-04  (-0.1105890E-05)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0421843 magnetization 

 Broyden mixing:
  rms(total) = 0.30223E-03    rms(broyden)= 0.30200E-03
  rms(prec ) = 0.39303E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9662
  7.7828  4.4956  2.7428  2.7428  2.1009  1.5654  1.0582  1.0582  1.0595  1.0595
  1.1117  1.1117  0.9104  0.9104  0.9151  0.8348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2821.34492966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39143628
  PAW double counting   =      5742.23027694    -5680.78221086
  entropy T*S    EENTRO =         0.02116426
  eigenvalues    EBANDS =      -563.47645142
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40102208 eV

  energy without entropy =      -90.42218634  energy(sigma->0) =      -90.40807684


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




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



 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.5128775E-05  (-0.2256258E-06)
 number of electron      50.0000097 magnetization 
 augmentation part        2.0421843 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       851.92454118
  -Hartree energ DENC   =     -2821.34407644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.39142854
  PAW double counting   =      5742.23023491    -5680.78214787
  entropy T*S    EENTRO =         0.02115430
  eigenvalues    EBANDS =      -563.47731303
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40102721 eV

  energy without entropy =      -90.42218151  energy(sigma->0) =      -90.40807864


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




 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 -79.7290       2 -79.6855       3 -79.6159       4 -79.6472       5 -93.1132
       6 -93.1072       7 -92.9466       8 -92.8385       9 -39.6826      10 -39.6410
      11 -39.6406      12 -39.6533      13 -39.5393      14 -39.6121      15 -39.7814
      16 -39.7996      17 -39.8265      18 -44.0050
 
 
 
 E-fermi :  -5.8090     XC(G=0):  -2.6693     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2141      2.00000
      2     -24.0200      2.00000
      3     -23.6674      2.00000
      4     -23.3539      2.00000
      5     -14.1055      2.00000
      6     -13.3601      2.00000
      7     -12.6664      2.00000
      8     -11.6295      2.00000
      9     -10.5613      2.00000
     10      -9.7390      2.00000
     11      -9.4688      2.00000
     12      -9.2785      2.00000
     13      -9.0134      2.00000
     14      -8.6142      2.00000
     15      -8.4595      2.00000
     16      -8.1852      2.00000
     17      -7.9463      2.00000
     18      -7.6575      2.00000
     19      -7.1478      2.00000
     20      -6.8191      2.00000
     21      -6.7116      2.00000
     22      -6.5382      2.00000
     23      -6.4611      2.00004
     24      -6.1458      2.03847
     25      -5.9606      1.95702
     26      -0.0822      0.00000
     27       0.0870      0.00000
     28       0.5239      0.00000
     29       0.6046      0.00000
     30       0.7152      0.00000
     31       1.1143      0.00000
     32       1.4049      0.00000
     33       1.5041      0.00000
     34       1.5368      0.00000
     35       1.7180      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2147      2.00000
      2     -24.0205      2.00000
      3     -23.6680      2.00000
      4     -23.3544      2.00000
      5     -14.1058      2.00000
      6     -13.3604      2.00000
      7     -12.6668      2.00000
      8     -11.6298      2.00000
      9     -10.5609      2.00000
     10      -9.7389      2.00000
     11      -9.4713      2.00000
     12      -9.2788      2.00000
     13      -9.0131      2.00000
     14      -8.6148      2.00000
     15      -8.4595      2.00000
     16      -8.1847      2.00000
     17      -7.9471      2.00000
     18      -7.6583      2.00000
     19      -7.1504      2.00000
     20      -6.8204      2.00000
     21      -6.7123      2.00000
     22      -6.5384      2.00000
     23      -6.4641      2.00004
     24      -6.1392      2.04145
     25      -5.9672      1.97562
     26      -0.0315      0.00000
     27       0.1424      0.00000
     28       0.5457      0.00000
     29       0.6410      0.00000
     30       0.7622      0.00000
     31       0.8839      0.00000
     32       1.2565      0.00000
     33       1.4346      0.00000
     34       1.6279      0.00000
     35       1.7304      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2146      2.00000
      2     -24.0205      2.00000
      3     -23.6680      2.00000
      4     -23.3544      2.00000
      5     -14.1054      2.00000
      6     -13.3603      2.00000
      7     -12.6679      2.00000
      8     -11.6300      2.00000
      9     -10.5587      2.00000
     10      -9.7400      2.00000
     11      -9.4696      2.00000
     12      -9.2806      2.00000
     13      -9.0134      2.00000
     14      -8.6138      2.00000
     15      -8.4607      2.00000
     16      -8.1871      2.00000
     17      -7.9494      2.00000
     18      -7.6564      2.00000
     19      -7.1479      2.00000
     20      -6.8197      2.00000
     21      -6.7139      2.00000
     22      -6.5418      2.00000
     23      -6.4591      2.00004
     24      -6.1467      2.03807
     25      -5.9568      1.94557
     26      -0.0637      0.00000
     27       0.1436      0.00000
     28       0.5117      0.00000
     29       0.6209      0.00000
     30       0.8683      0.00000
     31       1.0080      0.00000
     32       1.0652      0.00000
     33       1.4306      0.00000
     34       1.5797      0.00000
     35       1.6825      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2146      2.00000
      2     -24.0205      2.00000
      3     -23.6679      2.00000
      4     -23.3544      2.00000
      5     -14.1058      2.00000
      6     -13.3602      2.00000
      7     -12.6669      2.00000
      8     -11.6301      2.00000
      9     -10.5612      2.00000
     10      -9.7397      2.00000
     11      -9.4696      2.00000
     12      -9.2798      2.00000
     13      -9.0128      2.00000
     14      -8.6140      2.00000
     15      -8.4599      2.00000
     16      -8.1864      2.00000
     17      -7.9473      2.00000
     18      -7.6579      2.00000
     19      -7.1497      2.00000
     20      -6.8177      2.00000
     21      -6.7122      2.00000
     22      -6.5383      2.00000
     23      -6.4633      2.00004
     24      -6.1469      2.03798
     25      -5.9612      1.95891
     26      -0.0327      0.00000
     27       0.1438      0.00000
     28       0.5117      0.00000
     29       0.6004      0.00000
     30       0.7563      0.00000
     31       0.9988      0.00000
     32       1.1875      0.00000
     33       1.4510      0.00000
     34       1.5643      0.00000
     35       1.6719      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2146      2.00000
      2     -24.0205      2.00000
      3     -23.6679      2.00000
      4     -23.3544      2.00000
      5     -14.1054      2.00000
      6     -13.3603      2.00000
      7     -12.6680      2.00000
      8     -11.6299      2.00000
      9     -10.5581      2.00000
     10      -9.7394      2.00000
     11      -9.4717      2.00000
     12      -9.2803      2.00000
     13      -9.0125      2.00000
     14      -8.6138      2.00000
     15      -8.4605      2.00000
     16      -8.1864      2.00000
     17      -7.9496      2.00000
     18      -7.6564      2.00000
     19      -7.1500      2.00000
     20      -6.8201      2.00000
     21      -6.7138      2.00000
     22      -6.5410      2.00000
     23      -6.4611      2.00004
     24      -6.1394      2.04137
     25      -5.9626      1.96288
     26      -0.0201      0.00000
     27       0.1752      0.00000
     28       0.5575      0.00000
     29       0.6918      0.00000
     30       0.8198      0.00000
     31       0.9660      0.00000
     32       1.1658      0.00000
     33       1.3029      0.00000
     34       1.4933      0.00000
     35       1.5969      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2147      2.00000
      2     -24.0204      2.00000
      3     -23.6679      2.00000
      4     -23.3544      2.00000
      5     -14.1055      2.00000
      6     -13.3600      2.00000
      7     -12.6681      2.00000
      8     -11.6302      2.00000
      9     -10.5583      2.00000
     10      -9.7401      2.00000
     11      -9.4698      2.00000
     12      -9.2814      2.00000
     13      -9.0121      2.00000
     14      -8.6129      2.00000
     15      -8.4608      2.00000
     16      -8.1878      2.00000
     17      -7.9499      2.00000
     18      -7.6561      2.00000
     19      -7.1491      2.00000
     20      -6.8174      2.00000
     21      -6.7136      2.00000
     22      -6.5411      2.00000
     23      -6.4607      2.00004
     24      -6.1473      2.03782
     25      -5.9566      1.94495
     26      -0.0362      0.00000
     27       0.1841      0.00000
     28       0.5471      0.00000
     29       0.6489      0.00000
     30       0.8228      0.00000
     31       1.0200      0.00000
     32       1.1247      0.00000
     33       1.2585      0.00000
     34       1.5195      0.00000
     35       1.6551      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2146      2.00000
      2     -24.0204      2.00000
      3     -23.6679      2.00000
      4     -23.3545      2.00000
      5     -14.1058      2.00000
      6     -13.3602      2.00000
      7     -12.6670      2.00000
      8     -11.6299      2.00000
      9     -10.5605      2.00000
     10      -9.7391      2.00000
     11      -9.4715      2.00000
     12      -9.2795      2.00000
     13      -9.0120      2.00000
     14      -8.6138      2.00000
     15      -8.4596      2.00000
     16      -8.1855      2.00000
     17      -7.9475      2.00000
     18      -7.6580      2.00000
     19      -7.1517      2.00000
     20      -6.8184      2.00000
     21      -6.7122      2.00000
     22      -6.5380      2.00000
     23      -6.4656      2.00004
     24      -6.1393      2.04140
     25      -5.9671      1.97518
     26      -0.0058      0.00000
     27       0.1926      0.00000
     28       0.5814      0.00000
     29       0.6454      0.00000
     30       0.7843      0.00000
     31       0.9903      0.00000
     32       1.2219      0.00000
     33       1.3066      0.00000
     34       1.4388      0.00000
     35       1.6337      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2141      2.00000
      2     -24.0201      2.00000
      3     -23.6676      2.00000
      4     -23.3540      2.00000
      5     -14.1053      2.00000
      6     -13.3598      2.00000
      7     -12.6678      2.00000
      8     -11.6297      2.00000
      9     -10.5575      2.00000
     10      -9.7393      2.00000
     11      -9.4716      2.00000
     12      -9.2808      2.00000
     13      -9.0111      2.00000
     14      -8.6125      2.00000
     15      -8.4601      2.00000
     16      -8.1865      2.00000
     17      -7.9497      2.00000
     18      -7.6555      2.00000
     19      -7.1506      2.00000
     20      -6.8174      2.00000
     21      -6.7130      2.00000
     22      -6.5401      2.00000
     23      -6.4624      2.00004
     24      -6.1389      2.04159
     25      -5.9621      1.96137
     26       0.0110      0.00000
     27       0.2122      0.00000
     28       0.5334      0.00000
     29       0.6817      0.00000
     30       0.9146      0.00000
     31       1.0899      0.00000
     32       1.1302      0.00000
     33       1.2964      0.00000
     34       1.3814      0.00000
     35       1.5542      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
 13.688 -16.772  -0.034  -0.015   0.004   0.043   0.019  -0.005
-16.772  20.581   0.043   0.019  -0.005  -0.055  -0.024   0.007
 -0.034   0.043 -10.256   0.025  -0.046  12.670  -0.034   0.062
 -0.015   0.019   0.025 -10.269   0.069  -0.034  12.687  -0.092
  0.004  -0.005  -0.046   0.069 -10.340   0.062  -0.092  12.782
  0.043  -0.055  12.670  -0.034   0.062 -15.572   0.045  -0.083
  0.019  -0.024  -0.034  12.687  -0.092   0.045 -15.594   0.124
 -0.005   0.007   0.062  -0.092  12.782  -0.083   0.124 -15.722
 total augmentation occupancy for first ion, spin component:           1
  3.026   0.582   0.118   0.051  -0.014   0.047   0.021  -0.006
  0.582   0.140   0.110   0.049  -0.014   0.021   0.009  -0.003
  0.118   0.110   2.280  -0.050   0.094   0.284  -0.034   0.063
  0.051   0.049  -0.050   2.314  -0.141  -0.034   0.302  -0.095
 -0.014  -0.014   0.094  -0.141   2.449   0.063  -0.095   0.398
  0.047   0.021   0.284  -0.034   0.063   0.040  -0.010   0.018
  0.021   0.009  -0.034   0.302  -0.095  -0.010   0.046  -0.027
 -0.006  -0.003   0.063  -0.095   0.398   0.018  -0.027   0.073


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     7.53306     7.53306     7.53306
  Ewald     -22.19891   885.52253   -11.40117     3.98390  -160.98716  -602.40753
  Hartree   728.28222  1324.23412   768.83260   -33.30599   -93.72637  -430.08353
  E(xc)    -204.23123  -203.53914  -204.38928     0.19320    -0.16838    -0.31279
  Local   -1285.33457 -2763.68864 -1350.12924    42.44714   246.96354  1018.85823
  n-local    16.82858    16.70576    16.20582     0.28052    -0.37722    -0.35898
  augment     7.20105     6.46148     8.07747    -0.80136     0.38664     0.50865
  Kinetic   749.07178   724.00011   762.23459   -12.92339     7.92655    13.72207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.8480239     -2.7707246     -3.0361594     -0.1259953      0.0176005     -0.0738796
  in kB       -4.5630393     -4.4391922     -4.8644658     -0.2018669      0.0281992     -0.1183681
  external PRESSURE =      -4.6222324 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
 -----------------------------------------------------------------------------------------------
   -.406E+02 0.162E+03 0.512E+02   0.423E+02 -.176E+03 -.574E+02   -.172E+01 0.139E+02 0.615E+01   0.109E-03 0.135E-03 0.544E-03
   -.125E+02 -.410E+02 0.126E+03   -.390E+01 0.367E+02 -.137E+03   0.164E+02 0.434E+01 0.104E+02   0.513E-03 0.187E-03 0.110E-03
   0.165E+02 0.691E+02 -.162E+03   -.566E+01 -.740E+02 0.178E+03   -.108E+02 0.479E+01 -.160E+02   0.186E-03 -.668E-03 0.477E-03
   0.105E+03 -.144E+03 0.529E+02   -.134E+03 0.140E+03 -.752E+02   0.294E+02 0.396E+01 0.223E+02   -.524E-03 0.606E-03 -.177E-03
   0.961E+02 0.144E+03 -.234E+01   -.988E+02 -.147E+03 0.201E+01   0.271E+01 0.242E+01 0.358E+00   -.106E-02 0.350E-04 0.139E-02
   -.156E+03 0.614E+02 0.315E+02   0.160E+03 -.622E+02 -.317E+02   -.395E+01 0.779E+00 0.794E-01   0.116E-02 0.481E-03 -.241E-03
   0.871E+02 -.490E+02 -.141E+03   -.888E+02 0.507E+02 0.143E+03   0.163E+01 -.169E+01 -.235E+01   0.191E-03 -.901E-04 -.443E-03
   -.489E+02 -.142E+03 0.464E+02   0.491E+02 0.145E+03 -.466E+02   -.164E+00 -.312E+01 0.221E+00   -.655E-04 0.311E-03 0.918E-04
   0.396E+01 0.452E+02 -.226E+02   -.366E+01 -.479E+02 0.241E+02   -.296E+00 0.277E+01 -.154E+01   -.850E-04 -.864E-04 0.113E-03
   0.441E+02 0.167E+02 0.265E+02   -.466E+02 -.167E+02 -.284E+02   0.252E+01 -.361E-01 0.190E+01   -.103E-03 -.423E-04 0.108E-03
   -.299E+02 0.282E+02 0.355E+02   0.312E+02 -.299E+02 -.379E+02   -.129E+01 0.170E+01 0.241E+01   0.760E-04 -.462E-04 -.269E-04
   -.442E+02 -.253E+00 -.270E+02   0.463E+02 0.850E+00 0.294E+02   -.210E+01 -.619E+00 -.226E+01   0.748E-04 -.473E-05 0.358E-04
   0.488E+02 -.576E+00 -.181E+02   -.520E+02 0.217E+00 0.185E+02   0.317E+01 0.316E+00 -.336E+00   -.689E-04 -.170E-04 -.438E-06
   -.933E+01 -.192E+02 -.451E+02   0.107E+02 0.203E+02 0.477E+02   -.141E+01 -.103E+01 -.264E+01   0.283E-04 0.370E-04 0.437E-04
   0.237E+02 -.293E+02 0.220E+02   -.265E+02 0.307E+02 -.230E+02   0.268E+01 -.138E+01 0.954E+00   0.483E-04 0.521E-04 0.413E-04
   -.306E+02 -.190E+02 0.278E+02   0.329E+02 0.196E+02 -.298E+02   -.228E+01 -.626E+00 0.201E+01   -.301E-04 0.664E-04 -.332E-05
   -.206E+02 -.284E+02 -.250E+02   0.214E+02 0.295E+02 0.276E+02   -.773E+00 -.110E+01 -.270E+01   -.508E-04 0.533E-04 0.949E-05
   -.596E+02 -.746E+02 0.295E+01   0.660E+02 0.798E+02 -.361E+01   -.643E+01 -.526E+01 0.720E+00   -.384E-03 -.198E-03 0.450E-04
 -----------------------------------------------------------------------------------------------
   -.274E+02 -.202E+02 -.197E+02   -.142E-13 0.426E-13 0.391E-13   0.274E+02 0.202E+02 0.197E+02   0.120E-04 0.811E-03 0.211E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61019      2.58750      4.91099        -0.017063     -0.019443      0.002862
      5.29096      4.89099      3.68091         0.037892     -0.027807     -0.002332
      3.15491      3.58673      6.96776         0.034619     -0.098497     -0.064280
      2.64325      6.10555      6.02848        -0.040970      0.113382     -0.058346
      3.27626      2.39403      5.84327        -0.009663      0.057933      0.023522
      5.83947      3.46797      4.29243         0.050912      0.055927     -0.048530
      2.47525      5.05207      7.28761        -0.062618      0.011941      0.052361
      5.57095      6.51159      3.59056        -0.026669      0.024695      0.019938
      3.41420      1.09842      6.55991        -0.000003      0.017187      0.005243
      2.08272      2.41037      4.95244        -0.018793     -0.012753      0.003563
      6.43404      2.68312      3.18498         0.025242     -0.057844     -0.032089
      6.83351      3.76526      5.36083         0.020713     -0.020507      0.056768
      1.00732      4.89451      7.44625        -0.002026     -0.042191      0.014932
      3.14134      5.54648      8.52307         0.005393      0.051041     -0.004458
      4.31444      7.16843      3.14455        -0.042790      0.037204     -0.038099
      6.67098      6.80969      2.62420        -0.017358     -0.013668      0.050076
      5.93689      7.04993      4.94352         0.005359     -0.029219     -0.042407
      3.40419      6.70254      5.96883         0.057823     -0.047380      0.061276
 -----------------------------------------------------------------------------------
    total drift:                               -0.003700     -0.014744      0.002997


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.4010272106 eV

  energy  without entropy=      -90.4221815099  energy(sigma->0) =      -90.40807864
 


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




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



volume of typ            1:     0.7 %

volume of typ            2:     2.3 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.234   2.983   0.004   4.221
    2        1.235   2.972   0.005   4.212
    3        1.237   2.971   0.005   4.213
    4        1.243   2.950   0.010   4.204
    5        0.671   0.957   0.308   1.935
    6        0.670   0.961   0.311   1.943
    7        0.675   0.963   0.301   1.939
    8        0.687   0.979   0.204   1.870
    9        0.152   0.001   0.000   0.153
   10        0.152   0.001   0.000   0.153
   11        0.153   0.001   0.000   0.154
   12        0.152   0.001   0.000   0.153
   13        0.153   0.001   0.000   0.153
   14        0.152   0.001   0.000   0.153
   15        0.151   0.001   0.000   0.152
   16        0.150   0.001   0.000   0.151
   17        0.150   0.001   0.000   0.151
   18        0.154   0.006   0.000   0.160
--------------------------------------------------
tot           9.17   15.75    1.15   26.07
 

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

   base      :      30000. kBytes
   nonlr-proj:       1520. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      160.241
                            User time (sec):      159.349
                          System time (sec):        0.892
                         Elapsed time (sec):      160.435
  
                   Maximum memory used (kb):      887060.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       174510
                          Major page faults:            0
                 Voluntary context switches:         4643