iterations/neb0_image06_iter65_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  23:30:40
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.469  0.220  0.484-   5 1.65   6 1.65
   2  0.540  0.468  0.407-   6 1.62   8 1.64
   3  0.330  0.358  0.675-   7 1.64   5 1.65
   4  0.365  0.591  0.554-   7 1.63   8 1.70
   5  0.331  0.227  0.575-   9 1.48  10 1.50   3 1.65   1 1.65
   6  0.594  0.319  0.443-  11 1.49  12 1.50   2 1.62   1 1.65
   7  0.295  0.518  0.682-  14 1.49  13 1.49   4 1.63   3 1.64
   8  0.498  0.620  0.451-  17 1.49  16 1.50   2 1.64   4 1.70
   9  0.329  0.108  0.663-   5 1.48
  10  0.214  0.232  0.481-   5 1.50
  11  0.657  0.265  0.320-   6 1.49
  12  0.691  0.335  0.557-   6 1.50
  13  0.148  0.539  0.677-   7 1.49
  14  0.349  0.571  0.810-   7 1.49
  15  0.369  0.784  0.425-  18 0.77
  16  0.503  0.682  0.315-   8 1.50
  17  0.599  0.691  0.535-   8 1.49
  18  0.328  0.744  0.476-  15 0.77
 
  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)
     0.468801660  0.219712920  0.484055270
     0.539513270  0.467951020  0.406623940
     0.329885560  0.357810340  0.674950070
     0.365326380  0.590787870  0.553814160
     0.330981270  0.227071910  0.574660070
     0.594046210  0.319430500  0.443289610
     0.295260960  0.518018180  0.682299100
     0.498136540  0.620057590  0.451380720
     0.328923710  0.108093820  0.663475680
     0.214265560  0.232192630  0.480752090
     0.657213190  0.265243330  0.320029410
     0.690582320  0.335294180  0.556589570
     0.147791290  0.539110580  0.676957280
     0.349062040  0.571015080  0.810219120
     0.369187770  0.783692040  0.425491670
     0.503479810  0.682389430  0.315061880
     0.599478050  0.691119170  0.535072970
     0.328150530  0.743527370  0.476335390

  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) 
   0.46880166  0.21971292  0.48405527
   0.53951327  0.46795102  0.40662394
   0.32988556  0.35781034  0.67495007
   0.36532638  0.59078787  0.55381416
   0.33098127  0.22707191  0.57466007
   0.59404621  0.31943050  0.44328961
   0.29526096  0.51801818  0.68229910
   0.49813654  0.62005759  0.45138072
   0.32892371  0.10809382  0.66347568
   0.21426556  0.23219263  0.48075209
   0.65721319  0.26524333  0.32002941
   0.69058232  0.33529418  0.55658957
   0.14779129  0.53911058  0.67695728
   0.34906204  0.57101508  0.81021912
   0.36918777  0.78369204  0.42549167
   0.50347981  0.68238943  0.31506188
   0.59947805  0.69111917  0.53507297
   0.32815053  0.74352737  0.47633539
 
 position of ions in cartesian coordinates  (Angst):
   4.68801660  2.19712920  4.84055270
   5.39513270  4.67951020  4.06623940
   3.29885560  3.57810340  6.74950070
   3.65326380  5.90787870  5.53814160
   3.30981270  2.27071910  5.74660070
   5.94046210  3.19430500  4.43289610
   2.95260960  5.18018180  6.82299100
   4.98136540  6.20057590  4.51380720
   3.28923710  1.08093820  6.63475680
   2.14265560  2.32192630  4.80752090
   6.57213190  2.65243330  3.20029410
   6.90582320  3.35294180  5.56589570
   1.47791290  5.39110580  6.76957280
   3.49062040  5.71015080  8.10219120
   3.69187770  7.83692040  4.25491670
   5.03479810  6.82389430  3.15061880
   5.99478050  6.91119170  5.35072970
   3.28150530  7.43527370  4.76335390
 


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


 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   218266. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1516. kBytes
   fftplans  :      34720. kBytes
   grid      :      70000. kBytes
   one-center:         55. kBytes
   wavefun   :      81975. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =100   NGY  =100   NGZ  =100)
  gives a total of  35937 points

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


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


 Maximum index for non-local projection operator         1344
 Maximum index for augmentation-charges         4065 (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) : 0.3757617E+03  (-0.1431146E+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  =      1149.62425640
  -Hartree energ DENC   =     -2939.44758470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.63541223
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =        -0.00034543
  eigenvalues    EBANDS =      -267.77487138
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       375.76168512 eV

  energy without entropy =      375.76203054  energy(sigma->0) =      375.76180026


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




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



 eigenvalue-minimisations  :   869
 total energy-change (2. order) :-0.3715426E+03  (-0.3592238E+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  =      1149.62425640
  -Hartree energ DENC   =     -2939.44758470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.63541223
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.00312947
  eigenvalues    EBANDS =      -639.32092285
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.21910854 eV

  energy without entropy =        4.21597907  energy(sigma->0) =        4.21806538


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




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



 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.9974413E+02  (-0.9941846E+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  =      1149.62425640
  -Hartree energ DENC   =     -2939.44758470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.63541223
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.01804014
  eigenvalues    EBANDS =      -739.07996112
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.52501905 eV

  energy without entropy =      -95.54305919  energy(sigma->0) =      -95.53103243


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




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



 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4559962E+01  (-0.4548675E+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  =      1149.62425640
  -Hartree energ DENC   =     -2939.44758470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.63541223
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02176407
  eigenvalues    EBANDS =      -743.64364658
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.08498058 eV

  energy without entropy =     -100.10674466  energy(sigma->0) =     -100.09223527


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.9345322E-01  (-0.9341658E-01)
 number of electron      49.9999999 magnetization 
 augmentation part        2.7008401 magnetization 

 Broyden mixing:
  rms(total) = 0.22605E+01    rms(broyden)= 0.22597E+01
  rms(prec ) = 0.27637E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -2939.44758470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        96.63541223
  PAW double counting   =      1760.03338038    -1696.94371359
  entropy T*S    EENTRO =         0.02129327
  eigenvalues    EBANDS =      -743.73662899
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -100.17843380 eV

  energy without entropy =     -100.19972707  energy(sigma->0) =     -100.18553156


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




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



 eigenvalue-minimisations  :   677
 total energy-change (2. order) : 0.8615288E+01  (-0.3074254E+01)
 number of electron      49.9999999 magnetization 
 augmentation part        2.1337322 magnetization 

 Broyden mixing:
  rms(total) = 0.11764E+01    rms(broyden)= 0.11761E+01
  rms(prec ) = 0.13087E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1897
  1.1897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3041.97967476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.34820928
  PAW double counting   =      3141.99088179    -3080.36868539
  entropy T*S    EENTRO =         0.02524675
  eigenvalues    EBANDS =      -637.83853091
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -91.56314563 eV

  energy without entropy =      -91.58839238  energy(sigma->0) =      -91.57156122


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8447571E+00  (-0.1692882E+00)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0447396 magnetization 

 Broyden mixing:
  rms(total) = 0.48137E+00    rms(broyden)= 0.48131E+00
  rms(prec ) = 0.58679E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2748
  1.1159  1.4338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3069.04287145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.47192937
  PAW double counting   =      4826.32245033    -4764.81960793
  entropy T*S    EENTRO =         0.02770188
  eigenvalues    EBANDS =      -611.93739838
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.71838858 eV

  energy without entropy =      -90.74609046  energy(sigma->0) =      -90.72762254


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.3848524E+00  (-0.5333502E-01)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0642312 magnetization 

 Broyden mixing:
  rms(total) = 0.16493E+00    rms(broyden)= 0.16492E+00
  rms(prec ) = 0.22684E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4676
  2.1816  1.1106  1.1106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3085.22000749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       106.73876558
  PAW double counting   =      5577.99949425    -5516.49920684
  entropy T*S    EENTRO =         0.02655084
  eigenvalues    EBANDS =      -596.63854011
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.33353616 eV

  energy without entropy =      -90.36008701  energy(sigma->0) =      -90.34238644


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




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



 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.9038214E-01  (-0.1309549E-01)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0661257 magnetization 

 Broyden mixing:
  rms(total) = 0.43103E-01    rms(broyden)= 0.43082E-01
  rms(prec ) = 0.87873E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5288
  2.3735  1.0910  1.0910  1.5598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3101.63741090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.73448082
  PAW double counting   =      5872.18342959    -5810.73453021
  entropy T*S    EENTRO =         0.02462353
  eigenvalues    EBANDS =      -581.07315444
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24315402 eV

  energy without entropy =      -90.26777755  energy(sigma->0) =      -90.25136186


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




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



 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.9640983E-02  (-0.3831423E-02)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0572960 magnetization 

 Broyden mixing:
  rms(total) = 0.30009E-01    rms(broyden)= 0.29998E-01
  rms(prec ) = 0.56111E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5900
  2.3526  2.3526  0.9501  1.1474  1.1474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3110.48708764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.08198513
  PAW double counting   =      5885.29385598    -5823.85560210
  entropy T*S    EENTRO =         0.02477634
  eigenvalues    EBANDS =      -572.55084836
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.23351304 eV

  energy without entropy =      -90.25828938  energy(sigma->0) =      -90.24177182


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




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



 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.4130965E-02  (-0.1195608E-02)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0640132 magnetization 

 Broyden mixing:
  rms(total) = 0.16623E-01    rms(broyden)= 0.16609E-01
  rms(prec ) = 0.33781E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5178
  2.5716  2.2063  1.0445  1.0445  1.1201  1.1201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3112.85046475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.04655319
  PAW double counting   =      5807.80008448    -5746.32104034
  entropy T*S    EENTRO =         0.02638968
  eigenvalues    EBANDS =      -570.19857385
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.23764400 eV

  energy without entropy =      -90.26403368  energy(sigma->0) =      -90.24644056


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




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



 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.1287737E-02  (-0.2842291E-03)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0616321 magnetization 

 Broyden mixing:
  rms(total) = 0.10973E-01    rms(broyden)= 0.10971E-01
  rms(prec ) = 0.24138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6289
  2.8302  2.8302  0.9717  1.2712  1.2712  1.1140  1.1140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3115.16146788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.13363159
  PAW double counting   =      5827.27377549    -5765.79819732
  entropy T*S    EENTRO =         0.02608058
  eigenvalues    EBANDS =      -567.97216179
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.23893174 eV

  energy without entropy =      -90.26501232  energy(sigma->0) =      -90.24762527


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




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



 eigenvalue-minimisations  :   635
 total energy-change (2. order) :-0.4591897E-02  (-0.3140925E-03)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0628502 magnetization 

 Broyden mixing:
  rms(total) = 0.10386E-01    rms(broyden)= 0.10381E-01
  rms(prec ) = 0.16268E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6296
  3.2853  2.3480  2.1984  0.9254  1.1152  1.1152  1.0247  1.0247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3116.90975782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.12639693
  PAW double counting   =      5806.04646333    -5744.55476057
  entropy T*S    EENTRO =         0.02589823
  eigenvalues    EBANDS =      -566.23717132
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24352364 eV

  energy without entropy =      -90.26942186  energy(sigma->0) =      -90.25215638


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.2143128E-02  (-0.7665188E-04)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0611123 magnetization 

 Broyden mixing:
  rms(total) = 0.46064E-02    rms(broyden)= 0.46044E-02
  rms(prec ) = 0.89157E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7494
  4.4385  2.6349  2.1455  0.9320  1.1192  1.1337  1.1337  1.1034  1.1034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3118.10518251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.17097182
  PAW double counting   =      5824.50898355    -5763.02209996
  entropy T*S    EENTRO =         0.02634386
  eigenvalues    EBANDS =      -565.08409112
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24566676 eV

  energy without entropy =      -90.27201063  energy(sigma->0) =      -90.25444805


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




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



 eigenvalue-minimisations  :   690
 total energy-change (2. order) :-0.3172725E-02  (-0.8362657E-04)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0604220 magnetization 

 Broyden mixing:
  rms(total) = 0.35514E-02    rms(broyden)= 0.35469E-02
  rms(prec ) = 0.56960E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8477
  5.6419  2.7072  2.2568  1.6649  1.0560  1.0560  0.9481  0.9481  1.0990  1.0990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3118.64285194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.16991525
  PAW double counting   =      5823.22753705    -5761.74186227
  entropy T*S    EENTRO =         0.02675934
  eigenvalues    EBANDS =      -564.54774451
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.24883949 eV

  energy without entropy =      -90.27559883  energy(sigma->0) =      -90.25775927


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




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



 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.1636957E-02  (-0.1752036E-04)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0607220 magnetization 

 Broyden mixing:
  rms(total) = 0.20496E-02    rms(broyden)= 0.20490E-02
  rms(prec ) = 0.32650E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7894
  5.8550  2.7012  2.4463  1.6337  1.0621  1.0621  1.0537  1.0537  0.9964  0.9964
  0.8229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3118.73098195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.16603992
  PAW double counting   =      5823.38414386    -5761.89873037
  entropy T*S    EENTRO =         0.02666420
  eigenvalues    EBANDS =      -564.45701971
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25047645 eV

  energy without entropy =      -90.27714065  energy(sigma->0) =      -90.25936451


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.5994181E-03  (-0.8574863E-05)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0607441 magnetization 

 Broyden mixing:
  rms(total) = 0.15149E-02    rms(broyden)= 0.15140E-02
  rms(prec ) = 0.24035E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9150
  6.7468  3.0695  2.2833  2.2833  1.0549  1.0549  1.1764  1.1764  1.0736  1.0736
  1.0796  0.9081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3118.74454462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.16509004
  PAW double counting   =      5823.85837171    -5762.37327248
  entropy T*S    EENTRO =         0.02659364
  eigenvalues    EBANDS =      -564.44272175
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25107586 eV

  energy without entropy =      -90.27766951  energy(sigma->0) =      -90.25994041


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




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



 eigenvalue-minimisations  :   628
 total energy-change (2. order) :-0.7423202E-03  (-0.1087589E-04)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0611701 magnetization 

 Broyden mixing:
  rms(total) = 0.11082E-02    rms(broyden)= 0.11074E-02
  rms(prec ) = 0.15111E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9220
  7.2003  3.6233  2.6326  2.1365  1.4621  1.0426  1.0426  1.0967  1.0967  0.9291
  0.9291  0.8974  0.8974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3118.63385792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.15709999
  PAW double counting   =      5821.30664232    -5759.82097852
  entropy T*S    EENTRO =         0.02664441
  eigenvalues    EBANDS =      -564.54677605
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25181818 eV

  energy without entropy =      -90.27846259  energy(sigma->0) =      -90.26069965


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




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



 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1224360E-03  (-0.1119029E-05)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0611247 magnetization 

 Broyden mixing:
  rms(total) = 0.79372E-03    rms(broyden)= 0.79365E-03
  rms(prec ) = 0.10413E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9735
  7.5408  3.8833  2.5836  2.4302  1.5738  1.0505  1.0505  1.2329  1.2329  1.0774
  1.0774  0.9966  0.9966  0.9027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3118.65958725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.15840845
  PAW double counting   =      5822.05764980    -5760.57239553
  entropy T*S    EENTRO =         0.02667706
  eigenvalues    EBANDS =      -564.52210076
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25194062 eV

  energy without entropy =      -90.27861768  energy(sigma->0) =      -90.26083297


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




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



 eigenvalue-minimisations  :   604
 total energy-change (2. order) :-0.1176303E-03  (-0.4640430E-05)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0608149 magnetization 

 Broyden mixing:
  rms(total) = 0.89482E-03    rms(broyden)= 0.89402E-03
  rms(prec ) = 0.11482E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8968
  7.5163  4.0991  2.5811  2.4334  1.7136  1.0060  1.0060  1.0788  1.0788  1.0683
  1.0683  0.9063  0.9063  0.9946  0.9946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3118.65992741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.15868750
  PAW double counting   =      5822.48950604    -5761.00444150
  entropy T*S    EENTRO =         0.02671882
  eigenvalues    EBANDS =      -564.52200930
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25205825 eV

  energy without entropy =      -90.27877707  energy(sigma->0) =      -90.26096452


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




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



 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8571526E-05  (-0.4386949E-06)
 number of electron      50.0000000 magnetization 
 augmentation part        2.0608149 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53305549
  Ewald energy   TEWEN  =      1149.62425640
  -Hartree energ DENC   =     -3118.64711899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.15807745
  PAW double counting   =      5822.16308664    -5760.67775062
  entropy T*S    EENTRO =         0.02670283
  eigenvalues    EBANDS =      -564.53447174
  atomic energy  EATOM  =      2266.10209571
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.25206682 eV

  energy without entropy =      -90.27876965  energy(sigma->0) =      -90.26096777


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




 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 -79.6225       2 -79.6189       3 -79.5687       4 -79.6045       5 -93.0582
       6 -93.0646       7 -93.0568       8 -93.4308       9 -39.5356      10 -39.5611
      11 -39.6600      12 -39.6697      13 -39.6020      14 -39.6195      15 -40.7909
      16 -39.7275      17 -39.7767      18 -41.1855
 
 
 
 E-fermi :  -5.6868     XC(G=0):  -2.5594     alpha+bet : -1.5350


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2734      2.00000
      2     -23.7130      2.00000
      3     -23.6999      2.00000
      4     -23.1222      2.00000
      5     -14.3554      2.00000
      6     -13.1000      2.00000
      7     -12.9993      2.00000
      8     -11.2891      2.00000
      9     -10.7393      2.00000
     10     -10.0732      2.00000
     11      -9.5081      2.00000
     12      -9.2128      2.00000
     13      -9.1511      2.00000
     14      -8.9760      2.00000
     15      -8.4396      2.00000
     16      -8.3231      2.00000
     17      -8.0022      2.00000
     18      -7.4747      2.00000
     19      -7.4237      2.00000
     20      -7.0195      2.00000
     21      -6.9286      2.00000
     22      -6.4902      2.00000
     23      -6.1304      2.00742
     24      -5.9724      2.06138
     25      -5.8306      1.93277
     26       0.0271      0.00000
     27       0.2602      0.00000
     28       0.4809      0.00000
     29       0.6456      0.00000
     30       0.8084      0.00000
     31       1.3326      0.00000
     32       1.3662      0.00000
     33       1.5262      0.00000
     34       1.6131      0.00000
     35       1.6713      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2738      2.00000
      2     -23.7135      2.00000
      3     -23.7003      2.00000
      4     -23.1228      2.00000
      5     -14.3556      2.00000
      6     -13.1004      2.00000
      7     -12.9996      2.00000
      8     -11.2896      2.00000
      9     -10.7396      2.00000
     10     -10.0727      2.00000
     11      -9.5090      2.00000
     12      -9.2135      2.00000
     13      -9.1519      2.00000
     14      -8.9760      2.00000
     15      -8.4398      2.00000
     16      -8.3241      2.00000
     17      -8.0025      2.00000
     18      -7.4756      2.00000
     19      -7.4247      2.00000
     20      -7.0211      2.00000
     21      -6.9295      2.00000
     22      -6.4906      2.00000
     23      -6.1298      2.00750
     24      -5.9728      2.06125
     25      -5.8349      1.94645
     26       0.2263      0.00000
     27       0.2493      0.00000
     28       0.4596      0.00000
     29       0.6454      0.00000
     30       0.7829      0.00000
     31       1.0040      0.00000
     32       1.3841      0.00000
     33       1.4094      0.00000
     34       1.5914      0.00000
     35       1.7365      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2737      2.00000
      2     -23.7135      2.00000
      3     -23.7005      2.00000
      4     -23.1226      2.00000
      5     -14.3543      2.00000
      6     -13.1043      2.00000
      7     -12.9996      2.00000
      8     -11.2814      2.00000
      9     -10.7382      2.00000
     10     -10.0799      2.00000
     11      -9.5149      2.00000
     12      -9.2205      2.00000
     13      -9.1509      2.00000
     14      -8.9768      2.00000
     15      -8.4394      2.00000
     16      -8.3033      2.00000
     17      -8.0128      2.00000
     18      -7.4626      2.00000
     19      -7.4245      2.00000
     20      -7.0235      2.00000
     21      -6.9248      2.00000
     22      -6.4979      2.00000
     23      -6.1334      2.00701
     24      -5.9859      2.05566
     25      -5.8264      1.91852
     26       0.1051      0.00000
     27       0.3728      0.00000
     28       0.4911      0.00000
     29       0.5845      0.00000
     30       0.9549      0.00000
     31       1.2052      0.00000
     32       1.2780      0.00000
     33       1.3943      0.00000
     34       1.5559      0.00000
     35       1.7062      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2737      2.00000
      2     -23.7135      2.00000
      3     -23.7005      2.00000
      4     -23.1226      2.00000
      5     -14.3556      2.00000
      6     -13.1002      2.00000
      7     -12.9996      2.00000
      8     -11.2895      2.00000
      9     -10.7398      2.00000
     10     -10.0735      2.00000
     11      -9.5084      2.00000
     12      -9.2134      2.00000
     13      -9.1523      2.00000
     14      -8.9763      2.00000
     15      -8.4391      2.00000
     16      -8.3234      2.00000
     17      -8.0034      2.00000
     18      -7.4756      2.00000
     19      -7.4246      2.00000
     20      -7.0208      2.00000
     21      -6.9274      2.00000
     22      -6.4912      2.00000
     23      -6.1328      2.00709
     24      -5.9728      2.06124
     25      -5.8325      1.93914
     26       0.2002      0.00000
     27       0.2516      0.00000
     28       0.5012      0.00000
     29       0.6061      0.00000
     30       0.8115      0.00000
     31       0.8892      0.00000
     32       1.4080      0.00000
     33       1.4944      0.00000
     34       1.6949      0.00000
     35       1.7502      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2738      2.00000
      2     -23.7135      2.00000
      3     -23.7004      2.00000
      4     -23.1226      2.00000
      5     -14.3543      2.00000
      6     -13.1044      2.00000
      7     -12.9995      2.00000
      8     -11.2813      2.00000
      9     -10.7377      2.00000
     10     -10.0792      2.00000
     11      -9.5153      2.00000
     12      -9.2207      2.00000
     13      -9.1513      2.00000
     14      -8.9764      2.00000
     15      -8.4392      2.00000
     16      -8.3035      2.00000
     17      -8.0127      2.00000
     18      -7.4625      2.00000
     19      -7.4247      2.00000
     20      -7.0242      2.00000
     21      -6.9252      2.00000
     22      -6.4974      2.00000
     23      -6.1322      2.00717
     24      -5.9852      2.05601
     25      -5.8300      1.93082
     26       0.2716      0.00000
     27       0.3856      0.00000
     28       0.5410      0.00000
     29       0.6525      0.00000
     30       0.8516      0.00000
     31       0.9327      0.00000
     32       1.2820      0.00000
     33       1.4436      0.00000
     34       1.4534      0.00000
     35       1.5648      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2736      2.00000
      2     -23.7135      2.00000
      3     -23.7006      2.00000
      4     -23.1226      2.00000
      5     -14.3544      2.00000
      6     -13.1043      2.00000
      7     -12.9994      2.00000
      8     -11.2814      2.00000
      9     -10.7379      2.00000
     10     -10.0800      2.00000
     11      -9.5147      2.00000
     12      -9.2206      2.00000
     13      -9.1518      2.00000
     14      -8.9768      2.00000
     15      -8.4385      2.00000
     16      -8.3030      2.00000
     17      -8.0135      2.00000
     18      -7.4626      2.00000
     19      -7.4244      2.00000
     20      -7.0237      2.00000
     21      -6.9230      2.00000
     22      -6.4978      2.00000
     23      -6.1349      2.00681
     24      -5.9854      2.05592
     25      -5.8275      1.92250
     26       0.2221      0.00000
     27       0.3823      0.00000
     28       0.5346      0.00000
     29       0.5958      0.00000
     30       0.9596      0.00000
     31       0.9794      0.00000
     32       1.2151      0.00000
     33       1.3788      0.00000
     34       1.5568      0.00000
     35       1.6635      0.00000

 k-point     7 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2738      2.00000
      2     -23.7134      2.00000
      3     -23.7004      2.00000
      4     -23.1227      2.00000
      5     -14.3556      2.00000
      6     -13.1003      2.00000
      7     -12.9996      2.00000
      8     -11.2896      2.00000
      9     -10.7394      2.00000
     10     -10.0727      2.00000
     11      -9.5089      2.00000
     12      -9.2136      2.00000
     13      -9.1529      2.00000
     14      -8.9759      2.00000
     15      -8.4388      2.00000
     16      -8.3238      2.00000
     17      -8.0033      2.00000
     18      -7.4756      2.00000
     19      -7.4249      2.00000
     20      -7.0212      2.00000
     21      -6.9277      2.00000
     22      -6.4908      2.00000
     23      -6.1312      2.00731
     24      -5.9722      2.06149
     25      -5.8360      1.95009
     26       0.2194      0.00000
     27       0.3416      0.00000
     28       0.5371      0.00000
     29       0.6549      0.00000
     30       0.8249      0.00000
     31       0.9856      0.00000
     32       1.2645      0.00000
     33       1.3953      0.00000
     34       1.4598      0.00000
     35       1.5883      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2733      2.00000
      2     -23.7131      2.00000
      3     -23.7001      2.00000
      4     -23.1223      2.00000
      5     -14.3542      2.00000
      6     -13.1042      2.00000
      7     -12.9993      2.00000
      8     -11.2809      2.00000
      9     -10.7373      2.00000
     10     -10.0789      2.00000
     11      -9.5149      2.00000
     12      -9.2203      2.00000
     13      -9.1520      2.00000
     14      -8.9760      2.00000
     15      -8.4378      2.00000
     16      -8.3031      2.00000
     17      -8.0128      2.00000
     18      -7.4619      2.00000
     19      -7.4242      2.00000
     20      -7.0236      2.00000
     21      -6.9230      2.00000
     22      -6.4970      2.00000
     23      -6.1333      2.00702
     24      -5.9838      2.05661
     25      -5.8306      1.93282
     26       0.3063      0.00000
     27       0.4224      0.00000
     28       0.5709      0.00000
     29       0.6349      0.00000
     30       0.9499      0.00000
     31       1.0417      0.00000
     32       1.2388      0.00000
     33       1.2567      0.00000
     34       1.4811      0.00000
     35       1.5702      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
 13.667 -16.745  -0.049  -0.024   0.005   0.062   0.030  -0.007
-16.745  20.546   0.063   0.030  -0.007  -0.079  -0.038   0.009
 -0.049   0.063 -10.245   0.010  -0.038  12.654  -0.013   0.050
 -0.024   0.030   0.010 -10.241   0.059  -0.013  12.649  -0.079
  0.005  -0.007  -0.038   0.059 -10.327   0.050  -0.079  12.764
  0.062  -0.079  12.654  -0.013   0.050 -15.550   0.018  -0.068
  0.030  -0.038  -0.013  12.649  -0.079   0.018 -15.542   0.106
 -0.007   0.009   0.050  -0.079  12.764  -0.068   0.106 -15.698
 total augmentation occupancy for first ion, spin component:           1
  2.992   0.562   0.172   0.080  -0.021   0.070   0.032  -0.008
  0.562   0.139   0.162   0.077  -0.017   0.032   0.015  -0.004
  0.172   0.162   2.272  -0.026   0.075   0.287  -0.015   0.052
  0.080   0.077  -0.026   2.279  -0.114  -0.015   0.284  -0.081
 -0.021  -0.017   0.075  -0.114   2.429   0.052  -0.081   0.399
  0.070   0.032   0.287  -0.015   0.052   0.041  -0.004   0.015
  0.032   0.015  -0.015   0.284  -0.081  -0.004   0.041  -0.023
 -0.008  -0.004   0.052  -0.081   0.399   0.015  -0.023   0.073


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     7.53306     7.53306     7.53306
  Ewald      14.05283  1301.47253  -165.90327   -64.62969   -62.75503  -736.37561
  Hartree   750.81125  1727.70720   640.11472   -50.75918   -44.44517  -483.93770
  E(xc)    -204.71962  -204.00708  -205.00163    -0.15031    -0.17621    -0.64075
  Local   -1344.22837 -3586.50398 -1063.06634   114.98545   104.64162  1198.25622
  n-local    12.86141    13.75432    16.36494     1.31292     0.93976    -0.27251
  augment     7.81313     7.00747     7.72561    -0.16062    -0.10525     0.76917
  Kinetic   752.26805   734.95068   757.98189    -3.03424     0.65277    23.49587
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.6082578      1.9142007     -4.2510169     -2.4356656     -1.2475186      1.2946902
  in kB       -5.7810688      3.0668889     -6.8108830     -3.9023683     -1.9987460      2.0743233
  external PRESSURE =      -3.1750209 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
 -----------------------------------------------------------------------------------------------
   -.401E+02 0.203E+03 0.712E+02   0.423E+02 -.224E+03 -.809E+02   -.206E+01 0.204E+02 0.975E+01   0.580E-03 -.228E-02 -.107E-02
   -.104E+03 -.360E+02 0.167E+03   0.101E+03 0.366E+02 -.185E+03   0.326E+01 -.562E+00 0.172E+02   0.408E-04 -.740E-03 0.538E-03
   0.644E+02 0.719E+02 -.191E+03   -.577E+02 -.783E+02 0.210E+03   -.672E+01 0.610E+01 -.181E+02   0.729E-03 -.578E-04 -.303E-03
   0.872E+02 -.143E+03 -.999E+01   -.953E+02 0.151E+03 0.317E+01   0.866E+01 -.801E+01 0.642E+01   -.701E-03 0.612E-03 -.310E-03
   0.120E+03 0.141E+03 -.110E+02   -.122E+03 -.143E+03 0.113E+02   0.244E+01 0.227E+01 -.264E+00   0.170E-02 -.117E-02 -.190E-02
   -.176E+03 0.755E+02 0.397E+02   0.179E+03 -.748E+02 -.401E+02   -.288E+01 -.954E+00 0.395E+00   -.705E-03 -.242E-02 0.636E-03
   0.112E+03 -.825E+02 -.145E+03   -.114E+03 0.833E+02 0.147E+03   0.149E+01 -.102E+01 -.220E+01   0.111E-02 0.245E-02 -.230E-02
   -.729E+02 -.160E+03 0.588E+02   0.799E+02 0.160E+03 -.607E+02   -.719E+01 -.761E+00 0.238E+01   -.209E-02 0.729E-03 0.197E-02
   0.108E+02 0.422E+02 -.292E+02   -.109E+02 -.448E+02 0.310E+02   0.295E-01 0.255E+01 -.194E+01   0.107E-03 -.231E-03 -.111E-03
   0.461E+02 0.149E+02 0.270E+02   -.484E+02 -.148E+02 -.288E+02   0.241E+01 -.944E-01 0.196E+01   0.311E-05 -.632E-04 -.135E-03
   -.324E+02 0.218E+02 0.404E+02   0.338E+02 -.231E+02 -.429E+02   -.134E+01 0.113E+01 0.267E+01   0.906E-04 -.262E-03 -.109E-03
   -.467E+02 0.520E+01 -.287E+02   0.487E+02 -.503E+01 0.310E+02   -.200E+01 -.364E+00 -.234E+01   0.597E-04 -.102E-03 0.985E-04
   0.516E+02 -.135E+02 -.121E+02   -.547E+02 0.140E+02 0.119E+02   0.313E+01 -.438E+00 0.838E-01   -.982E-04 0.102E-03 -.571E-04
   -.510E+01 -.222E+02 -.496E+02   0.634E+01 0.233E+02 0.523E+02   -.114E+01 -.113E+01 -.276E+01   0.116E-03 0.188E-03 -.175E-04
   0.324E+01 -.401E+02 0.279E+02   -.136E+01 0.436E+02 -.313E+02   -.232E+01 -.276E+01 0.326E+01   0.139E-03 0.455E-04 0.117E-03
   -.853E+01 -.296E+02 0.455E+02   0.833E+01 0.309E+02 -.481E+02   -.259E+00 -.122E+01 0.286E+01   0.869E-04 0.244E-03 -.169E-03
   -.400E+02 -.328E+02 -.185E+02   0.421E+02 0.343E+02 0.203E+02   -.213E+01 -.150E+01 -.174E+01   -.230E-04 0.134E-03 0.145E-03
   0.337E+02 -.321E+02 0.271E+01   -.367E+02 0.305E+02 0.258E+00   0.290E+01 0.247E+01 -.331E+01   0.761E-04 -.549E-03 0.508E-03
 -----------------------------------------------------------------------------------------------
   0.374E+01 -.161E+02 -.143E+02   0.782E-13 -.711E-14 -.616E-13   -.374E+01 0.161E+02 0.143E+02   0.123E-02 -.338E-02 -.247E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68802      2.19713      4.84055         0.182317      0.193946      0.085936
      5.39513      4.67951      4.06624         0.256748      0.051349     -0.083302
      3.29886      3.57810      6.74950        -0.034709     -0.244511      0.028747
      3.65326      5.90788      5.53814         0.602817     -0.114167     -0.408849
      3.30981      2.27072      5.74660        -0.074658     -0.099711      0.096556
      5.94046      3.19431      4.43290         0.030657     -0.315582      0.009967
      2.95261      5.18018      6.82299         0.013271     -0.186910      0.006194
      4.98137      6.20058      4.51381        -0.112655     -0.574583      0.472432
      3.28924      1.08094      6.63476        -0.039267     -0.065206     -0.087513
      2.14266      2.32193      4.80752         0.110700      0.001754      0.115647
      6.57213      2.65243      3.20029         0.024076     -0.113636      0.104446
      6.90582      3.35294      5.56590        -0.039170     -0.194393     -0.022679
      1.47791      5.39111      6.76957         0.047521      0.014634     -0.113549
      3.49062      5.71015      8.10219         0.091837      0.015846     -0.014318
      3.69188      7.83692      4.25492        -0.448486      0.754482     -0.121385
      5.03480      6.82389      3.15062        -0.463545      0.013512      0.248532
      5.99478      6.91119      5.35073        -0.074484     -0.082084      0.025112
      3.28151      7.43527      4.76335        -0.072970      0.945263     -0.341972
 -----------------------------------------------------------------------------------
    total drift:                                0.001488     -0.001402     -0.006328


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -90.2520668212 eV

  energy  without entropy=      -90.2787696538  energy(sigma->0) =      -90.26096777
 


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




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



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        1.239   2.961   0.005   4.206
    2        1.237   2.986   0.005   4.228
    3        1.237   2.974   0.005   4.216
    4        1.235   2.974   0.005   4.214
    5        0.672   0.951   0.300   1.924
    6        0.673   0.962   0.311   1.945
    7        0.672   0.961   0.313   1.945
    8        0.666   0.919   0.291   1.876
    9        0.153   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        0.151   0.001   0.000   0.152
   13        0.152   0.001   0.000   0.153
   14        0.153   0.001   0.000   0.153
   15        0.162   0.001   0.000   0.163
   16        0.150   0.001   0.000   0.151
   17        0.151   0.001   0.000   0.152
   18        0.151   0.002   0.000   0.153
--------------------------------------------------
tot           9.16   15.70    1.23   26.09
 

 total amount of memory used by VASP MPI-rank0   218266. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1516. 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):      156.022
                            User time (sec):      155.210
                          System time (sec):        0.812
                         Elapsed time (sec):      156.229
  
                   Maximum memory used (kb):      888468.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       175100
                          Major page faults:            0
                 Voluntary context switches:         2982