./iterations/neb0_image08_iter57_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.29  23:08:03
 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  0.472  0.215  0.487-   5 1.65   6 1.65
   2  0.556  0.458  0.401-   6 1.64   8 1.64
   3  0.332  0.355  0.674-   7 1.65   5 1.65
   4  0.366  0.588  0.543-   8 1.64   7 1.64
   5  0.334  0.221  0.578-   9 1.49  10 1.50   1 1.65   3 1.65
   6  0.602  0.307  0.444-  11 1.48  12 1.49   2 1.64   1 1.65
   7  0.298  0.516  0.674-  14 1.49  13 1.49   4 1.64   3 1.65
   8  0.503  0.605  0.454-  16 1.48  17 1.49   4 1.64   2 1.64
   9  0.333  0.103  0.668-   5 1.49
  10  0.216  0.224  0.486-   5 1.50
  11  0.662  0.242  0.324-   6 1.48
  12  0.697  0.319  0.558-   6 1.49
  13  0.150  0.537  0.666-   7 1.49
  14  0.354  0.574  0.799-   7 1.49
  15  0.333  0.835  0.416-  18 0.74
  16  0.477  0.682  0.331-   8 1.48
  17  0.605  0.671  0.540-   8 1.49
  18  0.320  0.819  0.487-  15 0.74
 
  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)
     0.471688660  0.214989770  0.487387150
     0.555963460  0.458441010  0.401448910
     0.332081000  0.355272440  0.674028910
     0.366216570  0.588030070  0.543461060
     0.334091870  0.221019670  0.578005510
     0.601665090  0.306661480  0.443539470
     0.297602190  0.516292670  0.674444750
     0.502616870  0.604708950  0.454163040
     0.332657590  0.102928490  0.668293030
     0.216307760  0.223951300  0.485638640
     0.662398540  0.242287620  0.324402320
     0.697325410  0.319058440  0.557543910
     0.150356800  0.537443680  0.666193820
     0.354188140  0.573987930  0.799461840
     0.333019850  0.835086860  0.415753540
     0.476588350  0.682495880  0.330927230
     0.605354140  0.670823010  0.539539690
     0.319963840  0.819038680  0.486825190

  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) 
   0.47168866  0.21498977  0.48738715
   0.55596346  0.45844101  0.40144891
   0.33208100  0.35527244  0.67402891
   0.36621657  0.58803007  0.54346106
   0.33409187  0.22101967  0.57800551
   0.60166509  0.30666148  0.44353947
   0.29760219  0.51629267  0.67444475
   0.50261687  0.60470895  0.45416304
   0.33265759  0.10292849  0.66829303
   0.21630776  0.22395130  0.48563864
   0.66239854  0.24228762  0.32440232
   0.69732541  0.31905844  0.55754391
   0.15035680  0.53744368  0.66619382
   0.35418814  0.57398793  0.79946184
   0.33301985  0.83508686  0.41575354
   0.47658835  0.68249588  0.33092723
   0.60535414  0.67082301  0.53953969
   0.31996384  0.81903868  0.48682519
 
 position of ions in cartesian coordinates  (Angst):
   4.71688660  2.14989770  4.87387150
   5.55963460  4.58441010  4.01448910
   3.32081000  3.55272440  6.74028910
   3.66216570  5.88030070  5.43461060
   3.34091870  2.21019670  5.78005510
   6.01665090  3.06661480  4.43539470
   2.97602190  5.16292670  6.74444750
   5.02616870  6.04708950  4.54163040
   3.32657590  1.02928490  6.68293030
   2.16307760  2.23951300  4.85638640
   6.62398540  2.42287620  3.24402320
   6.97325410  3.19058440  5.57543910
   1.50356800  5.37443680  6.66193820
   3.54188140  5.73987930  7.99461840
   3.33019850  8.35086860  4.15753540
   4.76588350  6.82495880  3.30927230
   6.05354140  6.70823010  5.39539690
   3.19963840  8.19038680  4.86825190
 


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


 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         1345
 Maximum index for augmentation-charges         4061 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.3759026E+03  (-0.1427942E+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  =      1098.12531850
  -Hartree energ DENC   =     -2889.28113641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.20917193
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00555112
  eigenvalues    EBANDS =      -265.88112397
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       375.90259917 eV

  energy without entropy =      375.89704805  energy(sigma->0) =      375.90074880


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




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



 eigenvalue-minimisations  :   869
 total energy-change (2. order) :-0.3721375E+03  (-0.3584710E+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  =      1098.12531850
  -Hartree energ DENC   =     -2889.28113641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.20917193
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00551180
  eigenvalues    EBANDS =      -638.01853755
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.76514626 eV

  energy without entropy =        3.75963447  energy(sigma->0) =        3.76330900


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.1005053E+03  (-0.1001738E+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  =      1098.12531850
  -Hartree energ DENC   =     -2889.28113641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.20917193
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01537332
  eigenvalues    EBANDS =      -738.53369220
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -96.74014686 eV

  energy without entropy =      -96.75552018  energy(sigma->0) =      -96.74527130


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4344457E+01  (-0.4334446E+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  =      1098.12531850
  -Hartree energ DENC   =     -2889.28113641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.20917193
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02051165
  eigenvalues    EBANDS =      -742.88328798
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -101.08460431 eV

  energy without entropy =     -101.10511596  energy(sigma->0) =     -101.09144153


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.8491833E-01  (-0.8488341E-01)
 number of electron      49.9999891 magnetization 
 augmentation part        2.6959499 magnetization 

 Broyden mixing:
  rms(total) = 0.22666E+01    rms(broyden)= 0.22657E+01
  rms(prec ) = 0.27690E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -2889.28113641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.20917193
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02007590
  eigenvalues    EBANDS =      -742.96777055
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -101.16952264 eV

  energy without entropy =     -101.18959853  energy(sigma->0) =     -101.17621460


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




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



 eigenvalue-minimisations  :   701
 total energy-change (2. order) : 0.8612426E+01  (-0.3082438E+01)
 number of electron      49.9999907 magnetization 
 augmentation part        2.1269298 magnetization 

 Broyden mixing:
  rms(total) = 0.11886E+01    rms(broyden)= 0.11882E+01
  rms(prec ) = 0.13213E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1898
  1.1898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -2990.93755099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.00381964
  PAW double counting   =      3151.92047069    -3090.30198750
  entropy T*S    EENTRO =         0.01780165
  eigenvalues    EBANDS =      -638.02012002
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -92.55709683 eV

  energy without entropy =      -92.57489848  energy(sigma->0) =      -92.56303071


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.8687686E+00  (-0.1676976E+00)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0417077 magnetization 

 Broyden mixing:
  rms(total) = 0.48056E+00    rms(broyden)= 0.48049E+00
  rms(prec ) = 0.58525E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2772
  1.1099  1.4445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3017.31942173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.16227517
  PAW double counting   =      4860.82065254    -4799.32236669
  entropy T*S    EENTRO =         0.01561733
  eigenvalues    EBANDS =      -612.80555456
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.68832826 eV

  energy without entropy =      -91.70394558  energy(sigma->0) =      -91.69353403


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.3794565E+00  (-0.5607383E-01)
 number of electron      49.9999907 magnetization 
 augmentation part        2.0607738 magnetization 

 Broyden mixing:
  rms(total) = 0.16255E+00    rms(broyden)= 0.16253E+00
  rms(prec ) = 0.22239E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4698
  2.1881  1.1106  1.1106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3033.16549286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.46555141
  PAW double counting   =      5628.88650114    -5567.39856392
  entropy T*S    EENTRO =         0.01430282
  eigenvalues    EBANDS =      -597.87164009
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.30887181 eV

  energy without entropy =      -91.32317463  energy(sigma->0) =      -91.31363941


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.8340580E-01  (-0.1284469E-01)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0628296 magnetization 

 Broyden mixing:
  rms(total) = 0.42724E-01    rms(broyden)= 0.42701E-01
  rms(prec ) = 0.86779E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5938
  2.4696  1.0950  1.0950  1.7155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3049.00745288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.45965002
  PAW double counting   =      5926.77717461    -5865.34247053
  entropy T*S    EENTRO =         0.01420092
  eigenvalues    EBANDS =      -582.88703784
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.22546600 eV

  energy without entropy =      -91.23966692  energy(sigma->0) =      -91.23019964


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.9551108E-02  (-0.4743852E-02)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0520010 magnetization 

 Broyden mixing:
  rms(total) = 0.30949E-01    rms(broyden)= 0.30936E-01
  rms(prec ) = 0.53966E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6558
  2.5090  2.5090  0.9472  1.1570  1.1570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3059.35917030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.86619600
  PAW double counting   =      5941.43590258    -5880.01667160
  entropy T*S    EENTRO =         0.01442299
  eigenvalues    EBANDS =      -572.91706425
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.21591489 eV

  energy without entropy =      -91.23033788  energy(sigma->0) =      -91.22072256


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




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



 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.4892473E-02  (-0.1481777E-02)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0600960 magnetization 

 Broyden mixing:
  rms(total) = 0.16572E-01    rms(broyden)= 0.16563E-01
  rms(prec ) = 0.31068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6939
  2.8559  2.0393  2.0393  0.9388  1.1450  1.1450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3060.49633384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.75302159
  PAW double counting   =      5847.39858547    -5785.92900196
  entropy T*S    EENTRO =         0.01436476
  eigenvalues    EBANDS =      -571.72191309
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.22080737 eV

  energy without entropy =      -91.23517213  energy(sigma->0) =      -91.22559562


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




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



 eigenvalue-minimisations  :   633
 total energy-change (2. order) :-0.2885694E-02  (-0.3295568E-03)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0606848 magnetization 

 Broyden mixing:
  rms(total) = 0.13161E-01    rms(broyden)= 0.13160E-01
  rms(prec ) = 0.20817E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8125
  3.7483  2.6221  1.9669  0.9620  1.0805  1.1539  1.1539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3063.54482976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.85739695
  PAW double counting   =      5871.89267072    -5810.42030204
  entropy T*S    EENTRO =         0.01432163
  eigenvalues    EBANDS =      -568.78342026
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.22369306 eV

  energy without entropy =      -91.23801469  energy(sigma->0) =      -91.22846694


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.4004712E-02  (-0.2415770E-03)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0566378 magnetization 

 Broyden mixing:
  rms(total) = 0.51209E-02    rms(broyden)= 0.51142E-02
  rms(prec ) = 0.91588E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8546
  4.5045  2.5908  2.1366  1.3880  1.1437  1.1437  0.9649  0.9649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3065.23343119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.88087959
  PAW double counting   =      5877.08700992    -5815.61930340
  entropy T*S    EENTRO =         0.01437005
  eigenvalues    EBANDS =      -567.11769243
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.22769777 eV

  energy without entropy =      -91.24206782  energy(sigma->0) =      -91.23248779


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




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



 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.2874162E-02  (-0.4659381E-04)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0565749 magnetization 

 Broyden mixing:
  rms(total) = 0.40990E-02    rms(broyden)= 0.40981E-02
  rms(prec ) = 0.62008E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9946
  5.8059  2.7252  2.4820  1.6714  0.9140  1.0780  1.0780  1.0985  1.0985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3065.79466161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.88928112
  PAW double counting   =      5883.11975715    -5821.65230173
  entropy T*S    EENTRO =         0.01439312
  eigenvalues    EBANDS =      -566.56750968
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.23057194 eV

  energy without entropy =      -91.24496506  energy(sigma->0) =      -91.23536964


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




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



 eigenvalue-minimisations  :   653
 total energy-change (2. order) :-0.2274771E-02  (-0.2104202E-04)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0565722 magnetization 

 Broyden mixing:
  rms(total) = 0.32249E-02    rms(broyden)= 0.32248E-02
  rms(prec ) = 0.43776E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0284
  6.4443  2.8274  2.4838  2.0324  1.1684  1.1684  0.9544  1.0171  1.0939  1.0939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3066.02113865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.89152534
  PAW double counting   =      5883.21546680    -5821.74951486
  entropy T*S    EENTRO =         0.01438971
  eigenvalues    EBANDS =      -566.34404474
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.23284671 eV

  energy without entropy =      -91.24723642  energy(sigma->0) =      -91.23764328


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




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



 eigenvalue-minimisations  :   677
 total energy-change (2. order) :-0.1015906E-02  (-0.3524122E-04)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0581613 magnetization 

 Broyden mixing:
  rms(total) = 0.25619E-02    rms(broyden)= 0.25598E-02
  rms(prec ) = 0.32883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0318
  6.8881  3.1873  2.5526  2.0073  1.1752  1.1752  1.1912  0.9335  0.9335  1.1528
  1.1528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3065.75514128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.87264064
  PAW double counting   =      5873.88174964    -5812.41213937
  entropy T*S    EENTRO =         0.01437224
  eigenvalues    EBANDS =      -566.59581417
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.23386261 eV

  energy without entropy =      -91.24823486  energy(sigma->0) =      -91.23865336


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




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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.2726107E-03  (-0.5651076E-05)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0577510 magnetization 

 Broyden mixing:
  rms(total) = 0.11971E-02    rms(broyden)= 0.11967E-02
  rms(prec ) = 0.15450E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0930
  7.3147  3.8651  2.6809  2.2708  1.7933  1.1849  1.1849  1.1035  1.1035  0.8997
  0.8997  0.8154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3065.81671231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.87631282
  PAW double counting   =      5876.69065220    -5815.22239178
  entropy T*S    EENTRO =         0.01438840
  eigenvalues    EBANDS =      -566.53685425
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.23413522 eV

  energy without entropy =      -91.24852362  energy(sigma->0) =      -91.23893136


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




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



 eigenvalue-minimisations  :   570
 total energy-change (2. order) :-0.2230080E-03  (-0.4231679E-05)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0574856 magnetization 

 Broyden mixing:
  rms(total) = 0.72966E-03    rms(broyden)= 0.72928E-03
  rms(prec ) = 0.92251E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0117
  7.3777  4.0648  2.6408  2.3874  1.8396  1.1320  1.1320  1.0460  1.0460  0.9086
  0.9086  0.8347  0.8347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3065.79240648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.87567103
  PAW double counting   =      5877.17079019    -5815.70258560
  entropy T*S    EENTRO =         0.01438806
  eigenvalues    EBANDS =      -566.56068512
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.23435823 eV

  energy without entropy =      -91.24874630  energy(sigma->0) =      -91.23915425


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




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



 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.2981768E-04  (-0.4491090E-06)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0574389 magnetization 

 Broyden mixing:
  rms(total) = 0.34990E-03    rms(broyden)= 0.34973E-03
  rms(prec ) = 0.45800E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0161
  7.5932  4.1607  2.6075  2.4557  1.8204  1.1983  1.1983  1.1381  1.1381  1.0491
  0.9616  0.9616  0.9714  0.9714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3065.78367477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.87533221
  PAW double counting   =      5877.14470903    -5815.67650912
  entropy T*S    EENTRO =         0.01438268
  eigenvalues    EBANDS =      -566.56909778
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.23438805 eV

  energy without entropy =      -91.24877073  energy(sigma->0) =      -91.23918228


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




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



 eigenvalue-minimisations  :   395
 total energy-change (2. order) :-0.4224010E-04  (-0.1094944E-05)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0574717 magnetization 

 Broyden mixing:
  rms(total) = 0.50204E-03    rms(broyden)= 0.50175E-03
  rms(prec ) = 0.64040E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0357
  7.8084  4.6729  2.6798  2.6798  1.8779  1.8779  0.9554  0.9554  1.0968  1.0968
  1.0799  1.0799  0.9262  0.9262  0.8223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3065.77781517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.87511415
  PAW double counting   =      5877.33464247    -5815.86643894
  entropy T*S    EENTRO =         0.01438003
  eigenvalues    EBANDS =      -566.57478252
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.23443029 eV

  energy without entropy =      -91.24881032  energy(sigma->0) =      -91.23922363


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




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



 eigenvalue-minimisations  :   469
 total energy-change (2. order) :-0.1534563E-04  (-0.2501955E-06)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0574529 magnetization 

 Broyden mixing:
  rms(total) = 0.32167E-03    rms(broyden)= 0.32166E-03
  rms(prec ) = 0.40730E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0091
  7.9158  4.8250  2.7967  2.5824  2.0166  2.0166  1.0435  1.0435  1.1244  1.1244
  1.0480  1.0480  0.9319  0.9319  0.8483  0.8483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3065.78477999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.87553425
  PAW double counting   =      5877.90245939    -5816.43440224
  entropy T*S    EENTRO =         0.01438289
  eigenvalues    EBANDS =      -566.56810963
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.23444564 eV

  energy without entropy =      -91.24882853  energy(sigma->0) =      -91.23923993


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




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



 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.4191097E-05  (-0.3467717E-06)
 number of electron      49.9999908 magnetization 
 augmentation part        2.0574529 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1098.12531850
  -Hartree energ DENC   =     -3065.79292842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.87601647
  PAW double counting   =      5878.17603610    -5816.70811171
  entropy T*S    EENTRO =         0.01438495
  eigenvalues    EBANDS =      -566.56031692
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.23444983 eV

  energy without entropy =      -91.24883477  energy(sigma->0) =      -91.23924481


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




 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 -79.6685       2 -79.6777       3 -79.7373       4 -79.7649       5 -93.1698
       6 -93.1164       7 -93.2004       8 -93.1173       9 -39.6859      10 -39.6656
      11 -39.6893      12 -39.6289      13 -39.7374      14 -39.7285      15 -40.4224
      16 -39.6684      17 -39.6453      18 -40.4456
 
 
 
 E-fermi :  -5.7354     XC(G=0):  -2.5821     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3341      2.00000
      2     -23.8070      2.00000
      3     -23.7826      2.00000
      4     -23.2423      2.00000
      5     -14.2538      2.00000
      6     -13.0312      2.00000
      7     -13.0170      2.00000
      8     -11.0288      2.00000
      9     -10.3538      2.00000
     10      -9.7888      2.00000
     11      -9.5566      2.00000
     12      -9.2438      2.00000
     13      -9.1645      2.00000
     14      -8.8959      2.00000
     15      -8.6993      2.00000
     16      -8.4671      2.00000
     17      -8.0589      2.00000
     18      -7.7118      2.00000
     19      -7.5982      2.00000
     20      -7.1518      2.00000
     21      -6.9406      2.00000
     22      -6.8097      2.00000
     23      -6.2424      2.00198
     24      -6.1860      2.00650
     25      -5.8997      1.99082
     26       0.1840      0.00000
     27       0.4161      0.00000
     28       0.4434      0.00000
     29       0.6133      0.00000
     30       0.7835      0.00000
     31       1.2911      0.00000
     32       1.4038      0.00000
     33       1.4950      0.00000
     34       1.5416      0.00000
     35       1.7726      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3346      2.00000
      2     -23.8074      2.00000
      3     -23.7832      2.00000
      4     -23.2429      2.00000
      5     -14.2539      2.00000
      6     -13.0317      2.00000
      7     -13.0173      2.00000
      8     -11.0294      2.00000
      9     -10.3525      2.00000
     10      -9.7900      2.00000
     11      -9.5571      2.00000
     12      -9.2444      2.00000
     13      -9.1658      2.00000
     14      -8.8960      2.00000
     15      -8.6993      2.00000
     16      -8.4678      2.00000
     17      -8.0593      2.00000
     18      -7.7126      2.00000
     19      -7.5991      2.00000
     20      -7.1531      2.00000
     21      -6.9418      2.00000
     22      -6.8108      2.00000
     23      -6.2383      2.00217
     24      -6.1869      2.00638
     25      -5.9063      2.00550
     26       0.3199      0.00000
     27       0.3581      0.00000
     28       0.5674      0.00000
     29       0.6645      0.00000
     30       0.7496      0.00000
     31       0.9400      0.00000
     32       1.3711      0.00000
     33       1.4278      0.00000
     34       1.7031      0.00000
     35       1.7235      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3345      2.00000
      2     -23.8076      2.00000
      3     -23.7831      2.00000
      4     -23.2428      2.00000
      5     -14.2531      2.00000
      6     -13.0340      2.00000
      7     -13.0174      2.00000
      8     -11.0271      2.00000
      9     -10.3288      2.00000
     10      -9.7958      2.00000
     11      -9.5935      2.00000
     12      -9.2900      2.00000
     13      -9.1593      2.00000
     14      -8.8889      2.00000
     15      -8.6180      2.00000
     16      -8.4672      2.00000
     17      -8.0907      2.00000
     18      -7.7020      2.00000
     19      -7.5983      2.00000
     20      -7.1548      2.00000
     21      -6.9357      2.00000
     22      -6.8284      2.00000
     23      -6.2436      2.00192
     24      -6.1935      2.00560
     25      -5.8938      1.97602
     26       0.2537      0.00000
     27       0.4537      0.00000
     28       0.5269      0.00000
     29       0.6646      0.00000
     30       0.9219      0.00000
     31       1.1517      0.00000
     32       1.2499      0.00000
     33       1.3531      0.00000
     34       1.5684      0.00000
     35       1.6896      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3345      2.00000
      2     -23.8075      2.00000
      3     -23.7832      2.00000
      4     -23.2427      2.00000
      5     -14.2540      2.00000
      6     -13.0315      2.00000
      7     -13.0172      2.00000
      8     -11.0293      2.00000
      9     -10.3539      2.00000
     10      -9.7892      2.00000
     11      -9.5570      2.00000
     12      -9.2443      2.00000
     13      -9.1653      2.00000
     14      -8.8965      2.00000
     15      -8.6997      2.00000
     16      -8.4666      2.00000
     17      -8.0599      2.00000
     18      -7.7123      2.00000
     19      -7.5990      2.00000
     20      -7.1530      2.00000
     21      -6.9399      2.00000
     22      -6.8109      2.00000
     23      -6.2430      2.00195
     24      -6.1879      2.00626
     25      -5.9015      1.99491
     26       0.3004      0.00000
     27       0.4156      0.00000
     28       0.5058      0.00000
     29       0.6378      0.00000
     30       0.7454      0.00000
     31       0.8896      0.00000
     32       1.2879      0.00000
     33       1.6160      0.00000
     34       1.6656      0.00000
     35       1.7709      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3345      2.00000
      2     -23.8075      2.00000
      3     -23.7831      2.00000
      4     -23.2428      2.00000
      5     -14.2531      2.00000
      6     -13.0342      2.00000
      7     -13.0173      2.00000
      8     -11.0270      2.00000
      9     -10.3271      2.00000
     10      -9.7962      2.00000
     11      -9.5939      2.00000
     12      -9.2900      2.00000
     13      -9.1600      2.00000
     14      -8.8888      2.00000
     15      -8.6176      2.00000
     16      -8.4674      2.00000
     17      -8.0907      2.00000
     18      -7.7020      2.00000
     19      -7.5984      2.00000
     20      -7.1550      2.00000
     21      -6.9363      2.00000
     22      -6.8285      2.00000
     23      -6.2393      2.00212
     24      -6.1933      2.00563
     25      -5.8998      1.99091
     26       0.3407      0.00000
     27       0.5329      0.00000
     28       0.5841      0.00000
     29       0.7080      0.00000
     30       0.8933      0.00000
     31       1.0045      0.00000
     32       1.2612      0.00000
     33       1.3460      0.00000
     34       1.4345      0.00000
     35       1.5216      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.3344      2.00000
      2     -23.8075      2.00000
      3     -23.7832      2.00000
      4     -23.2428      2.00000
      5     -14.2531      2.00000
      6     -13.0340      2.00000
      7     -13.0173      2.00000
      8     -11.0272      2.00000
      9     -10.3285      2.00000
     10      -9.7958      2.00000
     11      -9.5934      2.00000
     12      -9.2900      2.00000
     13      -9.1598      2.00000
     14      -8.8891      2.00000
     15      -8.6182      2.00000
     16      -8.4661      2.00000
     17      -8.0912      2.00000
     18      -7.7019      2.00000
     19      -7.5983      2.00000
     20      -7.1548      2.00000
     21      -6.9344      2.00000
     22      -6.8284      2.00000
     23      -6.2434      2.00193
     24      -6.1946      2.00549
     25      -5.8948      1.97863
     26       0.3588      0.00000
     27       0.4167      0.00000
     28       0.5633      0.00000
     29       0.7358      0.00000
     30       0.9077      0.00000
     31       1.0110      0.00000
     32       1.2156      0.00000
     33       1.3359      0.00000
     34       1.5097      0.00000
     35       1.6851      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3345      2.00000
      2     -23.8074      2.00000
      3     -23.7831      2.00000
      4     -23.2429      2.00000
      5     -14.2540      2.00000
      6     -13.0317      2.00000
      7     -13.0173      2.00000
      8     -11.0294      2.00000
      9     -10.3522      2.00000
     10      -9.7899      2.00000
     11      -9.5571      2.00000
     12      -9.2445      2.00000
     13      -9.1663      2.00000
     14      -8.8963      2.00000
     15      -8.6993      2.00000
     16      -8.4667      2.00000
     17      -8.0598      2.00000
     18      -7.7125      2.00000
     19      -7.5993      2.00000
     20      -7.1534      2.00000
     21      -6.9406      2.00000
     22      -6.8107      2.00000
     23      -6.2383      2.00217
     24      -6.1877      2.00629
     25      -5.9073      2.00755
     26       0.3147      0.00000
     27       0.4021      0.00000
     28       0.5779      0.00000
     29       0.6629      0.00000
     30       0.8578      0.00000
     31       1.0273      0.00000
     32       1.2268      0.00000
     33       1.3700      0.00000
     34       1.5549      0.00000
     35       1.7424      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.3340      2.00000
      2     -23.8071      2.00000
      3     -23.7828      2.00000
      4     -23.2424      2.00000
      5     -14.2530      2.00000
      6     -13.0340      2.00000
      7     -13.0171      2.00000
      8     -11.0266      2.00000
      9     -10.3266      2.00000
     10      -9.7959      2.00000
     11      -9.5935      2.00000
     12      -9.2896      2.00000
     13      -9.1603      2.00000
     14      -8.8885      2.00000
     15      -8.6173      2.00000
     16      -8.4660      2.00000
     17      -8.0908      2.00000
     18      -7.7013      2.00000
     19      -7.5980      2.00000
     20      -7.1546      2.00000
     21      -6.9347      2.00000
     22      -6.8276      2.00000
     23      -6.2386      2.00215
     24      -6.1940      2.00556
     25      -5.9001      1.99156
     26       0.3824      0.00000
     27       0.4973      0.00000
     28       0.5733      0.00000
     29       0.7144      0.00000
     30       0.9823      0.00000
     31       1.1613      0.00000
     32       1.1966      0.00000
     33       1.3264      0.00000
     34       1.4886      0.00000
     35       1.5879      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
 13.675 -16.756  -0.046  -0.023   0.004   0.058   0.028  -0.005
-16.756  20.561   0.058   0.029  -0.005  -0.073  -0.036   0.006
 -0.046   0.058 -10.249   0.011  -0.037  12.660  -0.014   0.049
 -0.023   0.029   0.011 -10.250   0.061  -0.014  12.662  -0.082
  0.004  -0.005  -0.037   0.061 -10.339   0.049  -0.082  12.781
  0.058  -0.073  12.660  -0.014   0.049 -15.558   0.019  -0.066
  0.028  -0.036  -0.014  12.662  -0.082   0.019 -15.560   0.110
 -0.005   0.006   0.049  -0.082  12.781  -0.066   0.110 -15.721
 total augmentation occupancy for first ion, spin component:           1
  2.999   0.567   0.158   0.076  -0.014   0.064   0.031  -0.006
  0.567   0.139   0.149   0.073  -0.012   0.030   0.014  -0.003
  0.158   0.149   2.264  -0.026   0.072   0.281  -0.016   0.051
  0.076   0.073  -0.026   2.287  -0.118  -0.015   0.287  -0.084
 -0.014  -0.012   0.072  -0.118   2.443   0.051  -0.084   0.406
  0.064   0.030   0.281  -0.015   0.051   0.039  -0.005   0.014
  0.031   0.014  -0.016   0.287  -0.084  -0.005   0.042  -0.023
 -0.006  -0.003   0.051  -0.084   0.406   0.014  -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      61.36496  1262.66941  -225.91118   -79.42157   -45.25515  -720.62393
  Hartree   776.23133  1712.68145   576.86190   -58.91955   -35.30605  -468.37032
  E(xc)    -204.66910  -204.04606  -204.72692    -0.09414    -0.05343    -0.60548
  Local   -1418.60449 -3536.53351  -934.69690   137.15967    78.74103  1165.40973
  n-local    15.10839    14.42482    15.08728     0.19633     0.37943     0.24880
  augment     7.61003     6.97181     7.79686     0.02412    -0.01826     0.79217
  Kinetic   752.49965   734.36776   754.90632     0.48221     0.94967    23.01686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.9261724     -1.9312691     -3.1495978     -0.5729396     -0.5627608     -0.1321751
  in kB       -4.6882471     -3.0942356     -5.0462142     -0.9179508     -0.9016427     -0.2117680
  external PRESSURE =      -4.2762323 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
 -----------------------------------------------------------------------------------------------
   -.356E+02 0.194E+03 0.661E+02   0.371E+02 -.213E+03 -.753E+02   -.153E+01 0.188E+02 0.933E+01   0.165E-04 -.457E-03 -.107E-03
   -.116E+03 -.422E+02 0.169E+03   0.118E+03 0.436E+02 -.188E+03   -.143E+01 -.143E+01 0.191E+02   0.355E-04 0.687E-04 -.446E-03
   0.647E+02 0.622E+02 -.192E+03   -.584E+02 -.678E+02 0.210E+03   -.638E+01 0.557E+01 -.186E+02   0.315E-04 -.185E-03 0.306E-03
   0.987E+02 -.152E+03 0.124E+02   -.112E+03 0.163E+03 -.203E+02   0.133E+02 -.106E+02 0.795E+01   -.391E-03 0.470E-03 -.254E-03
   0.118E+03 0.139E+03 -.167E+02   -.121E+03 -.141E+03 0.168E+02   0.255E+01 0.221E+01 -.701E-01   0.389E-03 0.105E-03 -.648E-04
   -.170E+03 0.759E+02 0.385E+02   0.173E+03 -.763E+02 -.385E+02   -.339E+01 0.371E+00 -.196E-01   -.458E-03 -.252E-04 -.219E-04
   0.111E+03 -.843E+02 -.137E+03   -.112E+03 0.857E+02 0.139E+03   0.162E+01 -.150E+01 -.224E+01   0.367E-03 0.155E-03 -.565E-03
   -.811E+02 -.151E+03 0.567E+02   0.833E+02 0.154E+03 -.575E+02   -.185E+01 -.287E+01 0.676E+00   -.637E-03 -.275E-03 0.274E-03
   0.104E+02 0.410E+02 -.303E+02   -.104E+02 -.435E+02 0.322E+02   0.206E-01 0.254E+01 -.195E+01   -.617E-05 -.466E-04 0.199E-04
   0.460E+02 0.149E+02 0.262E+02   -.484E+02 -.149E+02 -.280E+02   0.245E+01 -.512E-01 0.193E+01   -.141E-04 -.785E-05 -.110E-05
   -.315E+02 0.243E+02 0.391E+02   0.328E+02 -.257E+02 -.417E+02   -.131E+01 0.139E+01 0.259E+01   0.100E-04 -.349E-04 -.542E-04
   -.458E+02 0.613E+01 -.292E+02   0.478E+02 -.596E+01 0.315E+02   -.201E+01 -.278E+00 -.238E+01   0.239E-04 0.137E-05 0.349E-04
   0.514E+02 -.137E+02 -.108E+02   -.545E+02 0.142E+02 0.106E+02   0.314E+01 -.453E+00 0.171E+00   -.267E-04 -.517E-05 0.300E-04
   -.573E+01 -.236E+02 -.489E+02   0.695E+01 0.248E+02 0.515E+02   -.121E+01 -.123E+01 -.268E+01   0.150E-04 0.290E-04 0.522E-04
   0.770E+01 -.192E+02 0.311E+02   -.681E+01 0.206E+02 -.364E+02   -.893E+00 -.112E+01 0.502E+01   0.398E-04 0.645E-05 0.505E-04
   -.710E+00 -.318E+02 0.437E+02   0.869E-01 0.335E+02 -.464E+02   0.539E+00 -.169E+01 0.272E+01   0.126E-05 0.368E-04 -.281E-04
   -.401E+02 -.322E+02 -.198E+02   0.423E+02 0.336E+02 0.216E+02   -.216E+01 -.141E+01 -.180E+01   -.191E-04 0.258E-04 0.121E-04
   0.167E+02 -.161E+02 -.137E+02   -.178E+02 0.151E+02 0.190E+02   0.956E+00 0.117E+01 -.501E+01   0.511E-04 -.138E-04 0.157E-04
 -----------------------------------------------------------------------------------------------
   -.243E+01 -.949E+01 -.148E+02   -.128E-12 -.231E-13 -.284E-13   0.245E+01 0.949E+01 0.148E+02   -.572E-03 -.153E-03 -.746E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71689      2.14990      4.87387         0.010269      0.135345      0.078012
      5.55963      4.58441      4.01449        -0.023943      0.032330      0.010731
      3.32081      3.55272      6.74029        -0.041726     -0.029547     -0.020502
      3.66217      5.88030      5.43461        -0.165589     -0.085714      0.065505
      3.34092      2.21020      5.78006         0.018652     -0.022500     -0.004688
      6.01665      3.06661      4.43539        -0.019160     -0.091965      0.048625
      2.97602      5.16293      6.74445         0.000965     -0.060587      0.003276
      5.02617      6.04709      4.54163         0.286932     -0.027999     -0.169680
      3.32658      1.02928      6.68293        -0.017363      0.007744     -0.047670
      2.16308      2.23951      4.85639         0.101203     -0.017593      0.073472
      6.62399      2.42288      3.24402         0.010243     -0.008768      0.024705
      6.97325      3.19058      5.57544        -0.022881     -0.115885     -0.007830
      1.50357      5.37444      6.66194         0.050121     -0.007804     -0.030980
      3.54188      5.73988      7.99462         0.003063     -0.026863     -0.025068
      3.33020      8.35087      4.15754        -0.001648      0.262483     -0.332020
      4.76588      6.82496      3.30927        -0.084974      0.005956      0.017111
      6.05354      6.70823      5.39540         0.051057     -0.035292     -0.005371
      3.19964      8.19039      4.86825        -0.155221      0.086661      0.322372
 -----------------------------------------------------------------------------------
    total drift:                                0.019826      0.000232      0.007422


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -91.2344498270 eV

  energy  without entropy=      -91.2488347743  energy(sigma->0) =      -91.23924481
 


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




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



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   2.966   0.005   4.209
    2        1.237   2.975   0.005   4.217
    3        1.237   2.968   0.005   4.210
    4        1.236   2.978   0.005   4.219
    5        0.672   0.950   0.299   1.922
    6        0.672   0.956   0.305   1.933
    7        0.673   0.955   0.304   1.932
    8        0.674   0.960   0.308   1.942
    9        0.152   0.001   0.000   0.153
   10        0.151   0.001   0.000   0.152
   11        0.152   0.001   0.000   0.153
   12        0.152   0.001   0.000   0.152
   13        0.152   0.001   0.000   0.152
   14        0.152   0.001   0.000   0.153
   15        0.160   0.001   0.000   0.161
   16        0.153   0.001   0.000   0.154
   17        0.152   0.001   0.000   0.153
   18        0.159   0.001   0.000   0.161
--------------------------------------------------
tot           9.17   15.72    1.24   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):      159.380
                            User time (sec):      158.048
                          System time (sec):        1.332
                         Elapsed time (sec):      159.677
  
                   Maximum memory used (kb):      889608.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       172795
                          Major page faults:            0
                 Voluntary context switches:         4466