iterations/neb0_image03_iter283_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  09:42:55
 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  0.458  0.263  0.483-   6 1.64   5 1.64
   2  0.545  0.492  0.372-   6 1.64   8 1.65
   3  0.305  0.362  0.683-   5 1.63   7 1.64
   4  0.295  0.630  0.628-  18 0.98   7 1.66
   5  0.324  0.241  0.575-  10 1.48   9 1.48   3 1.63   1 1.64
   6  0.590  0.346  0.432-  11 1.48  12 1.49   1 1.64   2 1.64
   7  0.251  0.509  0.733-  14 1.48  13 1.48   3 1.64   4 1.66
   8  0.564  0.656  0.371-  15 1.49  17 1.50  16 1.51   2 1.65
   9  0.342  0.115  0.651-   5 1.48
  10  0.208  0.236  0.484-   5 1.48
  11  0.651  0.269  0.321-   6 1.48
  12  0.684  0.364  0.545-   6 1.49
  13  0.104  0.500  0.751-   7 1.48
  14  0.319  0.547  0.858-   7 1.48
  15  0.430  0.718  0.361-   8 1.49
  16  0.645  0.695  0.250-   8 1.51
  17  0.632  0.701  0.497-   8 1.50
  18  0.264  0.629  0.535-   4 0.98
 
  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)
     0.457816480  0.262771260  0.482670920
     0.544770700  0.491643350  0.372322530
     0.305084160  0.362456170  0.682852610
     0.294864770  0.630133010  0.628081430
     0.324280690  0.240922660  0.575330200
     0.589516110  0.345767220  0.431832020
     0.250712050  0.509301010  0.732903930
     0.564461300  0.655798930  0.371237770
     0.341793690  0.114505540  0.651024790
     0.207527830  0.236116030  0.483990620
     0.650772770  0.268674060  0.320724250
     0.684222830  0.364324590  0.545300410
     0.103672500  0.500038820  0.750864880
     0.319131870  0.546728600  0.858201640
     0.429857920  0.717988300  0.361237070
     0.645326560  0.695276000  0.250132460
     0.632390740  0.700757450  0.497026800
     0.263883130  0.629314990  0.535323270

  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) 
   0.45781648  0.26277126  0.48267092
   0.54477070  0.49164335  0.37232253
   0.30508416  0.36245617  0.68285261
   0.29486477  0.63013301  0.62808143
   0.32428069  0.24092266  0.57533020
   0.58951611  0.34576722  0.43183202
   0.25071205  0.50930101  0.73290393
   0.56446130  0.65579893  0.37123777
   0.34179369  0.11450554  0.65102479
   0.20752783  0.23611603  0.48399062
   0.65077277  0.26867406  0.32072425
   0.68422283  0.36432459  0.54530041
   0.10367250  0.50003882  0.75086488
   0.31913187  0.54672860  0.85820164
   0.42985792  0.71798830  0.36123707
   0.64532656  0.69527600  0.25013246
   0.63239074  0.70075745  0.49702680
   0.26388313  0.62931499  0.53532327
 
 position of ions in cartesian coordinates  (Angst):
   4.57816480  2.62771260  4.82670920
   5.44770700  4.91643350  3.72322530
   3.05084160  3.62456170  6.82852610
   2.94864770  6.30133010  6.28081430
   3.24280690  2.40922660  5.75330200
   5.89516110  3.45767220  4.31832020
   2.50712050  5.09301010  7.32903930
   5.64461300  6.55798930  3.71237770
   3.41793690  1.14505540  6.51024790
   2.07527830  2.36116030  4.83990620
   6.50772770  2.68674060  3.20724250
   6.84222830  3.64324590  5.45300410
   1.03672500  5.00038820  7.50864880
   3.19131870  5.46728600  8.58201640
   4.29857920  7.17988300  3.61237070
   6.45326560  6.95276000  2.50132460
   6.32390740  7.00757450  4.97026800
   2.63883130  6.29314990  5.35323270
 


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


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

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

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

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

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


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

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

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


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


 Maximum index for non-local projection operator         1345
 Maximum index for augmentation-charges         4062 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) : 0.3630221E+03  (-0.1432158E+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  =       842.40193894
  -Hartree energ DENC   =     -2637.31232510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77506245
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.00060456
  eigenvalues    EBANDS =      -274.56680909
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       363.02208062 eV

  energy without entropy =      363.02268518  energy(sigma->0) =      363.02228214


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




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



 eigenvalue-minimisations  :   853
 total energy-change (2. order) :-0.3620716E+03  (-0.3496723E+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  =       842.40193894
  -Hartree energ DENC   =     -2637.31232510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77506245
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00144993
  eigenvalues    EBANDS =      -636.64045564
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         0.95048857 eV

  energy without entropy =        0.94903863  energy(sigma->0) =        0.95000526


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




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



 eigenvalue-minimisations  :   669
 total energy-change (2. order) :-0.9694152E+02  (-0.9663317E+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  =       842.40193894
  -Hartree energ DENC   =     -2637.31232510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77506245
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02248288
  eigenvalues    EBANDS =      -733.60300707
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.99102992 eV

  energy without entropy =      -96.01351280  energy(sigma->0) =      -95.99852422


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.4307321E+01  (-0.4297656E+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  =       842.40193894
  -Hartree energ DENC   =     -2637.31232510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77506245
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02811010
  eigenvalues    EBANDS =      -737.91595508
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.29835071 eV

  energy without entropy =     -100.32646081  energy(sigma->0) =     -100.30772074


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.8497080E-01  (-0.8494771E-01)
 number of electron      49.9999944 magnetization 
 augmentation part        2.6768498 magnetization 

 Broyden mixing:
  rms(total) = 0.22263E+01    rms(broyden)= 0.22252E+01
  rms(prec ) = 0.27388E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2637.31232510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        95.77506245
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02783614
  eigenvalues    EBANDS =      -738.00065192
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.38332151 eV

  energy without entropy =     -100.41115765  energy(sigma->0) =     -100.39260022


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) : 0.8676854E+01  (-0.3132097E+01)
 number of electron      49.9999952 magnetization 
 augmentation part        2.1126805 magnetization 

 Broyden mixing:
  rms(total) = 0.11704E+01    rms(broyden)= 0.11700E+01
  rms(prec ) = 0.13049E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1647
  1.1647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2740.93087571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       102.55784453
  PAW double counting   =      3107.58410625    -3046.00782128
  entropy T*S    EENTRO =         0.02622131
  eigenvalues    EBANDS =      -630.97303285
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.70646761 eV

  energy without entropy =      -91.73268892  energy(sigma->0) =      -91.71520804


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.8380568E+00  (-0.1795298E+00)
 number of electron      49.9999954 magnetization 
 augmentation part        2.0267601 magnetization 

 Broyden mixing:
  rms(total) = 0.48479E+00    rms(broyden)= 0.48472E+00
  rms(prec ) = 0.59241E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2615
  1.1311  1.3920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2767.12127763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.64888312
  PAW double counting   =      4728.82770794    -4667.36360528
  entropy T*S    EENTRO =         0.02570301
  eigenvalues    EBANDS =      -605.92291212
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.86841083 eV

  energy without entropy =      -90.89411384  energy(sigma->0) =      -90.87697850


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.3911983E+00  (-0.5592934E-01)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0480520 magnetization 

 Broyden mixing:
  rms(total) = 0.16937E+00    rms(broyden)= 0.16935E+00
  rms(prec ) = 0.23131E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4663
  2.1978  1.1006  1.1006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2782.51068326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.91348382
  PAW double counting   =      5449.56414280    -5388.10589403
  entropy T*S    EENTRO =         0.02529166
  eigenvalues    EBANDS =      -591.40064361
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.47721249 eV

  energy without entropy =      -90.50250416  energy(sigma->0) =      -90.48564305


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8929892E-01  (-0.1358828E-01)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0518030 magnetization 

 Broyden mixing:
  rms(total) = 0.44180E-01    rms(broyden)= 0.44158E-01
  rms(prec ) = 0.88195E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4872
  2.3356  1.1127  1.1127  1.3879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2798.48817539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.93954782
  PAW double counting   =      5756.07565337    -5694.67149868
  entropy T*S    EENTRO =         0.02517095
  eigenvalues    EBANDS =      -576.30570177
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38791357 eV

  energy without entropy =      -90.41308451  energy(sigma->0) =      -90.39630388


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.6311842E-02  (-0.4337104E-02)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0417038 magnetization 

 Broyden mixing:
  rms(total) = 0.32710E-01    rms(broyden)= 0.32693E-01
  rms(prec ) = 0.58411E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4684
  2.1240  2.1240  0.8909  1.1016  1.1016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2806.38847509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.27739143
  PAW double counting   =      5787.00863861    -5725.61749899
  entropy T*S    EENTRO =         0.02502524
  eigenvalues    EBANDS =      -568.72377306
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38160173 eV

  energy without entropy =      -90.40662697  energy(sigma->0) =      -90.38994347


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




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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.3533949E-02  (-0.5539744E-03)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0440693 magnetization 

 Broyden mixing:
  rms(total) = 0.12351E-01    rms(broyden)= 0.12344E-01
  rms(prec ) = 0.35225E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5187
  2.6185  2.1995  1.0216  1.0216  1.1255  1.1255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2807.67906245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.24884020
  PAW double counting   =      5742.74065961    -5681.31917764
  entropy T*S    EENTRO =         0.02515512
  eigenvalues    EBANDS =      -567.43864065
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38513568 eV

  energy without entropy =      -90.41029080  energy(sigma->0) =      -90.39352072


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




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



 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.3529368E-02  (-0.5614303E-03)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0464191 magnetization 

 Broyden mixing:
  rms(total) = 0.11582E-01    rms(broyden)= 0.11577E-01
  rms(prec ) = 0.23609E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5516
  2.7209  2.7209  1.1708  1.1708  0.9921  1.0429  1.0429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2810.66280963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.33614670
  PAW double counting   =      5739.38943611    -5677.95535421
  entropy T*S    EENTRO =         0.02511687
  eigenvalues    EBANDS =      -564.55829101
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.38866504 eV

  energy without entropy =      -90.41378192  energy(sigma->0) =      -90.39703733


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




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



 eigenvalue-minimisations  :   823
 total energy-change (2. order) :-0.4330591E-02  (-0.1412169E-03)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0458291 magnetization 

 Broyden mixing:
  rms(total) = 0.77919E-02    rms(broyden)= 0.77901E-02
  rms(prec ) = 0.14264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6887
  3.6493  2.3548  2.3548  0.9387  1.0839  1.0839  1.0221  1.0221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2812.05306583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.33701711
  PAW double counting   =      5720.68035758    -5659.23916250
  entropy T*S    EENTRO =         0.02506157
  eigenvalues    EBANDS =      -563.18029369
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39299564 eV

  energy without entropy =      -90.41805720  energy(sigma->0) =      -90.40134949


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




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



 eigenvalue-minimisations  :   637
 total energy-change (2. order) :-0.3371996E-02  (-0.1068664E-03)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0444260 magnetization 

 Broyden mixing:
  rms(total) = 0.50579E-02    rms(broyden)= 0.50563E-02
  rms(prec ) = 0.81800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7660
  4.6187  2.5780  2.3661  1.1483  1.1483  1.1310  0.9153  0.9943  0.9943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2813.43580779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.37896614
  PAW double counting   =      5735.67134805    -5674.23173030
  entropy T*S    EENTRO =         0.02505083
  eigenvalues    EBANDS =      -561.84128470
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39636763 eV

  energy without entropy =      -90.42141846  energy(sigma->0) =      -90.40471791


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.2174336E-02  (-0.3109800E-04)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0444499 magnetization 

 Broyden mixing:
  rms(total) = 0.23585E-02    rms(broyden)= 0.23577E-02
  rms(prec ) = 0.43390E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8881
  5.7617  2.7052  2.3569  1.8859  1.0204  1.0204  1.1106  1.1106  0.9548  0.9548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2813.68444383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.37323392
  PAW double counting   =      5729.82901306    -5668.38975337
  entropy T*S    EENTRO =         0.02505553
  eigenvalues    EBANDS =      -561.58873741
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39854197 eV

  energy without entropy =      -90.42359750  energy(sigma->0) =      -90.40689381


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




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



 eigenvalue-minimisations  :   658
 total energy-change (2. order) :-0.1401509E-02  (-0.2820438E-04)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0454476 magnetization 

 Broyden mixing:
  rms(total) = 0.24359E-02    rms(broyden)= 0.24344E-02
  rms(prec ) = 0.34794E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8632
  5.8745  2.8513  2.5992  1.0384  1.0384  1.4238  1.4238  1.1663  1.1663  1.0200
  0.8929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2813.61610343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36134781
  PAW double counting   =      5727.38163083    -5665.94040027
  entropy T*S    EENTRO =         0.02505913
  eigenvalues    EBANDS =      -561.64856769
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39994348 eV

  energy without entropy =      -90.42500261  energy(sigma->0) =      -90.40829652


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




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



 eigenvalue-minimisations  :   725
 total energy-change (2. order) :-0.5692785E-03  (-0.1072471E-04)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0449092 magnetization 

 Broyden mixing:
  rms(total) = 0.11493E-02    rms(broyden)= 0.11484E-02
  rms(prec ) = 0.16426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8885
  6.3169  3.0920  2.3103  2.3103  1.4871  1.0401  1.0401  1.1091  1.1091  1.0977
  0.9534  0.7956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2813.70911971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36576079
  PAW double counting   =      5731.81401455    -5670.37405472
  entropy T*S    EENTRO =         0.02505157
  eigenvalues    EBANDS =      -561.55925537
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40051275 eV

  energy without entropy =      -90.42556433  energy(sigma->0) =      -90.40886328


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




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



 eigenvalue-minimisations  :   669
 total energy-change (2. order) :-0.2670442E-03  (-0.5422026E-05)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0449392 magnetization 

 Broyden mixing:
  rms(total) = 0.11201E-02    rms(broyden)= 0.11196E-02
  rms(prec ) = 0.14873E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9400
  7.0020  3.7378  2.5713  2.2120  1.6098  1.0795  1.0795  0.9382  0.9382  1.0233
  1.0233  1.0023  1.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2813.63897642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36077712
  PAW double counting   =      5730.66830330    -5669.22782234
  entropy T*S    EENTRO =         0.02503845
  eigenvalues    EBANDS =      -561.62519005
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40077980 eV

  energy without entropy =      -90.42581825  energy(sigma->0) =      -90.40912595


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




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



 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8104754E-04  (-0.8615226E-06)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0449334 magnetization 

 Broyden mixing:
  rms(total) = 0.58173E-03    rms(broyden)= 0.58162E-03
  rms(prec ) = 0.79825E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9169
  7.0967  3.8728  2.5573  2.1609  1.6648  1.1948  1.1948  1.0543  1.0543  1.1205
  1.1205  1.0170  0.9047  0.8227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2813.64795667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36132729
  PAW double counting   =      5730.87492685    -5669.43461281
  entropy T*S    EENTRO =         0.02503790
  eigenvalues    EBANDS =      -561.61667353
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40086085 eV

  energy without entropy =      -90.42589875  energy(sigma->0) =      -90.40920681


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




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



 eigenvalue-minimisations  :   567
 total energy-change (2. order) :-0.6524185E-04  (-0.2598127E-05)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0450792 magnetization 

 Broyden mixing:
  rms(total) = 0.63258E-03    rms(broyden)= 0.63167E-03
  rms(prec ) = 0.82247E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9560
  7.3238  4.3029  2.6371  2.6371  1.6837  1.1704  1.1704  1.4719  1.0357  1.0357
  1.0977  1.0977  0.9376  0.9376  0.8011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2813.63388761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36058948
  PAW double counting   =      5730.18141782    -5668.74093678
  entropy T*S    EENTRO =         0.02503978
  eigenvalues    EBANDS =      -561.63023891
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40092609 eV

  energy without entropy =      -90.42596587  energy(sigma->0) =      -90.40927268


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




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



 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3385687E-04  (-0.6160405E-06)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0450549 magnetization 

 Broyden mixing:
  rms(total) = 0.18788E-03    rms(broyden)= 0.18765E-03
  rms(prec ) = 0.24592E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9588
  7.6340  4.6189  2.8137  2.5164  1.7385  1.7385  1.1673  1.1673  1.0317  1.0317
  1.1092  1.1092  0.9655  0.9655  0.8665  0.8665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2813.62931177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36053631
  PAW double counting   =      5730.37237170    -5668.93201363
  entropy T*S    EENTRO =         0.02503880
  eigenvalues    EBANDS =      -561.63467149
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40095995 eV

  energy without entropy =      -90.42599875  energy(sigma->0) =      -90.40930621


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




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



 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.8529847E-05  (-0.4132634E-06)
 number of electron      49.9999953 magnetization 
 augmentation part        2.0450549 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =       842.40193894
  -Hartree energ DENC   =     -2813.63393013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.36084177
  PAW double counting   =      5730.38717240    -5668.94685422
  entropy T*S    EENTRO =         0.02503977
  eigenvalues    EBANDS =      -561.63032820
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40096848 eV

  energy without entropy =      -90.42600825  energy(sigma->0) =      -90.40931507


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




 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 -79.6869       2 -79.6296       3 -79.6689       4 -79.5674       5 -93.1192
       6 -93.0758       7 -92.9398       8 -92.7796       9 -39.6797      10 -39.7328
      11 -39.5772      12 -39.6483      13 -39.5479      14 -39.5779      15 -39.7878
      16 -39.6167      17 -39.6668      18 -43.8240
 
 
 
 E-fermi :  -5.7783     XC(G=0):  -2.6706     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1657      2.00000
      2     -23.9312      2.00000
      3     -23.6114      2.00000
      4     -23.3174      2.00000
      5     -14.1415      2.00000
      6     -13.4013      2.00000
      7     -12.5708      2.00000
      8     -11.6125      2.00000
      9     -10.4702      2.00000
     10      -9.7673      2.00000
     11      -9.4599      2.00000
     12      -9.1146      2.00000
     13      -8.9887      2.00000
     14      -8.7142      2.00000
     15      -8.3414      2.00000
     16      -8.0863      2.00000
     17      -7.9009      2.00000
     18      -7.6770      2.00000
     19      -7.2068      2.00000
     20      -6.8406      2.00000
     21      -6.6609      2.00000
     22      -6.4487      2.00002
     23      -6.3894      2.00014
     24      -6.0605      2.06273
     25      -5.9217      1.93130
     26      -0.1272      0.00000
     27       0.1589      0.00000
     28       0.5896      0.00000
     29       0.6470      0.00000
     30       0.7070      0.00000
     31       1.0807      0.00000
     32       1.4872      0.00000
     33       1.5826      0.00000
     34       1.6248      0.00000
     35       1.6791      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1663      2.00000
      2     -23.9316      2.00000
      3     -23.6121      2.00000
      4     -23.3178      2.00000
      5     -14.1418      2.00000
      6     -13.4016      2.00000
      7     -12.5712      2.00000
      8     -11.6130      2.00000
      9     -10.4691      2.00000
     10      -9.7681      2.00000
     11      -9.4622      2.00000
     12      -9.1139      2.00000
     13      -8.9886      2.00000
     14      -8.7151      2.00000
     15      -8.3420      2.00000
     16      -8.0865      2.00000
     17      -7.9018      2.00000
     18      -7.6773      2.00000
     19      -7.2078      2.00000
     20      -6.8419      2.00000
     21      -6.6622      2.00000
     22      -6.4503      2.00002
     23      -6.3916      2.00013
     24      -6.0537      2.06514
     25      -5.9289      1.95422
     26      -0.0086      0.00000
     27       0.2660      0.00000
     28       0.5235      0.00000
     29       0.6289      0.00000
     30       0.7612      0.00000
     31       0.9184      0.00000
     32       1.1800      0.00000
     33       1.4859      0.00000
     34       1.6503      0.00000
     35       1.8113      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.1662      2.00000
      2     -23.9317      2.00000
      3     -23.6121      2.00000
      4     -23.3178      2.00000
      5     -14.1415      2.00000
      6     -13.4016      2.00000
      7     -12.5718      2.00000
      8     -11.6128      2.00000
      9     -10.4678      2.00000
     10      -9.7700      2.00000
     11      -9.4626      2.00000
     12      -9.1148      2.00000
     13      -8.9870      2.00000
     14      -8.7119      2.00000
     15      -8.3424      2.00000
     16      -8.0918      2.00000
     17      -7.9037      2.00000
     18      -7.6789      2.00000
     19      -7.2078      2.00000
     20      -6.8383      2.00000
     21      -6.6613      2.00000
     22      -6.4499      2.00002
     23      -6.3888      2.00014
     24      -6.0611      2.06249
     25      -5.9178      1.91785
     26      -0.1083      0.00000
     27       0.2584      0.00000
     28       0.5176      0.00000
     29       0.6268      0.00000
     30       0.8815      0.00000
     31       1.0110      0.00000
     32       1.1376      0.00000
     33       1.5659      0.00000
     34       1.5864      0.00000
     35       1.7099      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.1662      2.00000
      2     -23.9318      2.00000
      3     -23.6120      2.00000
      4     -23.3178      2.00000
      5     -14.1418      2.00000
      6     -13.4014      2.00000
      7     -12.5714      2.00000
      8     -11.6130      2.00000
      9     -10.4703      2.00000
     10      -9.7677      2.00000
     11      -9.4606      2.00000
     12      -9.1163      2.00000
     13      -8.9881      2.00000
     14      -8.7149      2.00000
     15      -8.3400      2.00000
     16      -8.0879      2.00000
     17      -7.9012      2.00000
     18      -7.6786      2.00000
     19      -7.2083      2.00000
     20      -6.8398      2.00000
     21      -6.6620      2.00000
     22      -6.4493      2.00002
     23      -6.3904      2.00013
     24      -6.0614      2.06237
     25      -5.9224      1.93377
     26      -0.1162      0.00000
     27       0.2063      0.00000
     28       0.5235      0.00000
     29       0.6434      0.00000
     30       0.8641      0.00000
     31       1.1058      0.00000
     32       1.2993      0.00000
     33       1.4347      0.00000
     34       1.5627      0.00000
     35       1.6793      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.1662      2.00000
      2     -23.9317      2.00000
      3     -23.6121      2.00000
      4     -23.3178      2.00000
      5     -14.1415      2.00000
      6     -13.4015      2.00000
      7     -12.5718      2.00000
      8     -11.6129      2.00000
      9     -10.4665      2.00000
     10      -9.7703      2.00000
     11      -9.4644      2.00000
     12      -9.1136      2.00000
     13      -8.9862      2.00000
     14      -8.7125      2.00000
     15      -8.3425      2.00000
     16      -8.0916      2.00000
     17      -7.9038      2.00000
     18      -7.6785      2.00000
     19      -7.2080      2.00000
     20      -6.8387      2.00000
     21      -6.6615      2.00000
     22      -6.4507      2.00002
     23      -6.3905      2.00013
     24      -6.0536      2.06519
     25      -5.9243      1.93992
     26       0.0122      0.00000
     27       0.3224      0.00000
     28       0.5016      0.00000
     29       0.6760      0.00000
     30       0.7982      0.00000
     31       1.0354      0.00000
     32       1.1658      0.00000
     33       1.2565      0.00000
     34       1.4504      0.00000
     35       1.6456      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.1662      2.00000
      2     -23.9317      2.00000
      3     -23.6119      2.00000
      4     -23.3178      2.00000
      5     -14.1416      2.00000
      6     -13.4013      2.00000
      7     -12.5720      2.00000
      8     -11.6126      2.00000
      9     -10.4676      2.00000
     10      -9.7700      2.00000
     11      -9.4626      2.00000
     12      -9.1160      2.00000
     13      -8.9858      2.00000
     14      -8.7121      2.00000
     15      -8.3406      2.00000
     16      -8.0929      2.00000
     17      -7.9035      2.00000
     18      -7.6802      2.00000
     19      -7.2083      2.00000
     20      -6.8370      2.00000
     21      -6.6612      2.00000
     22      -6.4498      2.00002
     23      -6.3892      2.00014
     24      -6.0614      2.06238
     25      -5.9178      1.91812
     26      -0.1136      0.00000
     27       0.2631      0.00000
     28       0.6364      0.00000
     29       0.6554      0.00000
     30       0.8624      0.00000
     31       0.9720      0.00000
     32       1.2734      0.00000
     33       1.4170      0.00000
     34       1.4949      0.00000
     35       1.6725      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.1662      2.00000
      2     -23.9316      2.00000
      3     -23.6121      2.00000
      4     -23.3179      2.00000
      5     -14.1419      2.00000
      6     -13.4014      2.00000
      7     -12.5714      2.00000
      8     -11.6129      2.00000
      9     -10.4689      2.00000
     10      -9.7680      2.00000
     11      -9.4623      2.00000
     12      -9.1149      2.00000
     13      -8.9875      2.00000
     14      -8.7156      2.00000
     15      -8.3403      2.00000
     16      -8.0878      2.00000
     17      -7.9015      2.00000
     18      -7.6781      2.00000
     19      -7.2086      2.00000
     20      -6.8404      2.00000
     21      -6.6624      2.00000
     22      -6.4501      2.00002
     23      -6.3921      2.00013
     24      -6.0536      2.06519
     25      -5.9290      1.95425
     26      -0.0192      0.00000
     27       0.2650      0.00000
     28       0.6184      0.00000
     29       0.6600      0.00000
     30       0.8004      0.00000
     31       1.0574      0.00000
     32       1.2051      0.00000
     33       1.2911      0.00000
     34       1.4695      0.00000
     35       1.6860      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.1658      2.00000
      2     -23.9313      2.00000
      3     -23.6116      2.00000
      4     -23.3175      2.00000
      5     -14.1415      2.00000
      6     -13.4012      2.00000
      7     -12.5718      2.00000
      8     -11.6123      2.00000
      9     -10.4661      2.00000
     10      -9.7699      2.00000
     11      -9.4642      2.00000
     12      -9.1143      2.00000
     13      -8.9849      2.00000
     14      -8.7124      2.00000
     15      -8.3404      2.00000
     16      -8.0923      2.00000
     17      -7.9032      2.00000
     18      -7.6790      2.00000
     19      -7.2079      2.00000
     20      -6.8371      2.00000
     21      -6.6609      2.00000
     22      -6.4500      2.00002
     23      -6.3905      2.00013
     24      -6.0529      2.06543
     25      -5.9239      1.93842
     26      -0.0014      0.00000
     27       0.2997      0.00000
     28       0.5503      0.00000
     29       0.7447      0.00000
     30       0.8859      0.00000
     31       1.0982      0.00000
     32       1.1823      0.00000
     33       1.3085      0.00000
     34       1.4109      0.00000
     35       1.6633      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
 13.682 -16.764  -0.030  -0.020   0.000   0.038   0.026  -0.000
-16.764  20.570   0.038   0.026  -0.001  -0.048  -0.033   0.001
 -0.030   0.038 -10.245   0.022  -0.047  12.655  -0.029   0.063
 -0.020   0.026   0.022 -10.255   0.065  -0.029  12.668  -0.087
  0.000  -0.001  -0.047   0.065 -10.339   0.063  -0.087  12.780
  0.038  -0.048  12.655  -0.029   0.063 -15.550   0.039  -0.084
  0.026  -0.033  -0.029  12.668  -0.087   0.039 -15.569   0.116
 -0.000   0.001   0.063  -0.087  12.780  -0.084   0.116 -15.719
 total augmentation occupancy for first ion, spin component:           1
  3.023   0.580   0.104   0.069  -0.002   0.042   0.028  -0.001
  0.580   0.140   0.097   0.065  -0.001   0.019   0.013  -0.000
  0.104   0.097   2.273  -0.041   0.096   0.279  -0.029   0.065
  0.069   0.065  -0.041   2.302  -0.134  -0.029   0.295  -0.090
 -0.002  -0.001   0.096  -0.134   2.460   0.065  -0.090   0.407
  0.042   0.019   0.279  -0.029   0.065   0.039  -0.008   0.018
  0.028   0.013  -0.029   0.295  -0.090  -0.008   0.044  -0.025
 -0.001  -0.000   0.065  -0.090   0.407   0.018  -0.025   0.076


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     7.53306     7.53306     7.53306
  Ewald     -45.64695   902.70817   -14.66138    28.57103   -84.48471  -597.34082
  Hartree   727.63612  1357.74117   728.25883     5.57531   -46.23355  -442.77930
  E(xc)    -204.37690  -203.55351  -204.10851     0.08113    -0.09159    -0.25733
  Local   -1273.50889 -2820.94551 -1287.32064   -31.12859   126.95446  1034.16925
  n-local    16.41282    15.54745    17.10265     0.07136    -0.19846     0.40897
  augment     8.04452     7.05939     6.77220    -0.16148     0.18438    -0.00846
  Kinetic   760.99830   730.96911   742.68484    -3.28420     4.09168     6.13065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.9079379     -2.9406670     -3.7389601     -0.2754448      0.2221991      0.3229643
  in kB       -4.6590322     -4.7114700     -5.9904771     -0.4413115      0.3560024      0.5174460
  external PRESSURE =      -5.1203264 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
 -----------------------------------------------------------------------------------------------
   -.294E+02 0.156E+03 0.624E+02   0.296E+02 -.168E+03 -.707E+02   -.161E+00 0.123E+02 0.837E+01   -.881E-04 -.540E-03 -.814E-04
   -.299E+02 -.447E+02 0.125E+03   0.172E+02 0.414E+02 -.137E+03   0.126E+02 0.348E+01 0.119E+02   -.141E-03 -.738E-04 -.320E-05
   0.422E+02 0.697E+02 -.139E+03   -.353E+02 -.740E+02 0.151E+03   -.695E+01 0.427E+01 -.118E+02   -.348E-03 -.292E-03 0.112E-03
   0.184E+02 -.184E+03 -.208E+02   0.353E+01 0.208E+03 0.388E+02   -.220E+02 -.241E+02 -.182E+02   -.389E-03 0.296E-03 -.172E-03
   0.951E+02 0.145E+03 -.176E+00   -.975E+02 -.148E+03 -.421E-01   0.252E+01 0.266E+01 0.230E+00   -.401E-03 0.748E-04 0.453E-03
   -.156E+03 0.676E+02 0.240E+02   0.160E+03 -.685E+02 -.242E+02   -.387E+01 0.871E+00 0.171E-01   0.467E-04 0.243E-03 -.232E-03
   0.923E+02 -.407E+02 -.139E+03   -.940E+02 0.424E+02 0.141E+03   0.183E+01 -.147E+01 -.274E+01   -.160E-03 -.655E-03 0.923E-04
   -.460E+02 -.142E+03 0.405E+02   0.463E+02 0.145E+03 -.402E+02   -.140E+00 -.330E+01 -.357E+00   -.164E-03 -.189E-03 -.332E-04
   0.299E+01 0.446E+02 -.236E+02   -.263E+01 -.473E+02 0.253E+02   -.391E+00 0.274E+01 -.164E+01   -.957E-04 -.108E-03 0.301E-04
   0.433E+02 0.171E+02 0.274E+02   -.459E+02 -.173E+02 -.294E+02   0.249E+01 0.114E+00 0.197E+01   -.106E-03 -.486E-04 0.814E-05
   -.302E+02 0.280E+02 0.351E+02   0.315E+02 -.298E+02 -.375E+02   -.131E+01 0.165E+01 0.241E+01   0.864E-04 -.132E-03 -.391E-04
   -.426E+02 0.314E+01 -.292E+02   0.446E+02 -.274E+01 0.316E+02   -.200E+01 -.382E+00 -.240E+01   0.104E-03 -.342E-04 0.281E-04
   0.479E+02 -.263E+01 -.180E+02   -.512E+02 0.244E+01 0.183E+02   0.314E+01 0.193E+00 -.412E+00   -.697E-04 -.326E-04 0.127E-04
   -.101E+02 -.145E+02 -.470E+02   0.117E+02 0.153E+02 0.499E+02   -.152E+01 -.852E+00 -.276E+01   -.227E-04 0.202E-04 0.798E-04
   0.244E+02 -.302E+02 0.160E+02   -.273E+02 0.316E+02 -.163E+02   0.280E+01 -.133E+01 0.221E+00   -.946E-04 0.130E-03 0.114E-04
   -.236E+02 -.207E+02 0.323E+02   0.251E+02 0.215E+02 -.345E+02   -.161E+01 -.789E+00 0.243E+01   0.305E-04 0.104E-03 -.538E-04
   -.262E+02 -.258E+02 -.241E+02   0.276E+02 0.267E+02 0.266E+02   -.137E+01 -.924E+00 -.260E+01   -.816E-05 0.872E-04 0.251E-04
   0.406E+02 -.205E+02 0.852E+02   -.429E+02 0.207E+02 -.925E+02   0.240E+01 -.160E+00 0.769E+01   -.150E-03 0.453E-04 -.348E-03
 -----------------------------------------------------------------------------------------------
   0.135E+02 0.502E+01 0.771E+01   -.568E-13 0.746E-13 0.426E-13   -.135E+02 -.502E+01 -.772E+01   -.197E-02 -.111E-02 -.110E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.57816      2.62771      4.82671        -0.000740     -0.013082      0.023532
      5.44771      4.91643      3.72323         0.010343      0.169713     -0.002419
      3.05084      3.62456      6.82853        -0.000515     -0.006123      0.081306
      2.94865      6.30133      6.28081        -0.134115     -0.083454     -0.277511
      3.24281      2.40923      5.75330         0.189423      0.023080      0.012672
      5.89516      3.45767      4.31832        -0.033204     -0.021211     -0.092768
      2.50712      5.09301      7.32904         0.144073      0.186072     -0.236207
      5.64461      6.55799      3.71238         0.200425     -0.110398     -0.088147
      3.41794      1.14506      6.51025        -0.023916     -0.037925      0.021646
      2.07528      2.36116      4.83991        -0.125768     -0.021908     -0.068084
      6.50773      2.68674      3.20724         0.012200     -0.054176      0.016814
      6.84223      3.64325      5.45300         0.003816      0.016368      0.041493
      1.03673      5.00039      7.50865        -0.116316      0.003337     -0.064630
      3.19132      5.46729      8.58202         0.058362     -0.034897      0.127858
      4.29858      7.17988      3.61237        -0.090109      0.060628     -0.006002
      6.45327      6.95276      2.50132        -0.117833     -0.060663      0.245447
      6.32391      7.00757      4.97027        -0.023922     -0.004320     -0.126358
      2.63883      6.29315      5.35323         0.047795     -0.011040      0.391357
 -----------------------------------------------------------------------------------
    total drift:                               -0.017921      0.001526     -0.001118


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.4009684753 eV

  energy  without entropy=      -90.4260082488  energy(sigma->0) =      -90.40931507
 


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




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



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        1.233   2.981   0.004   4.219
    2        1.233   2.975   0.005   4.213
    3        1.233   2.982   0.004   4.220
    4        1.245   2.940   0.010   4.194
    5        0.671   0.960   0.313   1.944
    6        0.670   0.960   0.312   1.941
    7        0.675   0.960   0.300   1.935
    8        0.686   0.970   0.200   1.856
    9        0.152   0.001   0.000   0.153
   10        0.153   0.001   0.000   0.153
   11        0.153   0.001   0.000   0.153
   12        0.152   0.001   0.000   0.153
   13        0.153   0.001   0.000   0.154
   14        0.154   0.001   0.000   0.154
   15        0.152   0.001   0.000   0.153
   16        0.149   0.001   0.000   0.149
   17        0.150   0.001   0.000   0.150
   18        0.152   0.006   0.000   0.158
--------------------------------------------------
tot           9.16   15.74    1.15   26.05
 

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

   base      :      30000. kBytes
   nonlr-proj:       1517. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      159.330
                            User time (sec):      158.598
                          System time (sec):        0.732
                         Elapsed time (sec):      159.441
  
                   Maximum memory used (kb):      893940.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       168149
                          Major page faults:            0
                 Voluntary context switches:         2259