 vasp.6.4.2 20Jul23 (build Feb  9 2025 10:30:41) complex
 executed on             LinuxGNU date 2025.05.10  18:00:10
 running    1 mpi-ranks, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   ALGO = fast
   EDIFF = 2e-06
   ENCUT = 250
   GGA = ps
   ISMEAR = 0
   ISPIN = 2
   LASPH = .TRUE.
   LCHARG = .FALSE.
   LREAL = .FALSE.
   LVHAR = .TRUE.
   LWAVE = .FALSE.
   NEDOS = 100
   NELM = 200
   NELMIN = 4
   NWRITE = 1
   PREC = normal
   SIGMA = 0.05

 POTCAR:    PAW_PBE Si 05Jan2001
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 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

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You enforced a specific xc type in the INCAR file but a different       |
|     type was found in the POTCAR file.                                      |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0052 (will be added to EATOM!!)


 POSCAR: # Compound: Si2. Old comment: Si2
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =       14
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.1, (05/19/21)

 CHAIN: initializing optimizer

 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0

 POSCAR: # Compound: Si2. Old comment: Si2
  positions in direct lattice
  No initial velocities read in



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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.500-   2 2.34   2 2.34   2 2.34   2 2.34
   2  0.750  0.750  0.750-   1 2.34   1 2.34   1 2.34   1 2.34

  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4000000000

  Lattice vectors:

 A1 = (   0.0000000000,   2.7000000000,   2.7000000000)
 A2 = (   2.7000000000,   0.0000000000,   2.7000000000)
 A3 = (   2.7000000000,   2.7000000000,   0.0000000000)


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
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


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
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.


 Routine SETGRP: Setting up the symmetry group for a
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell

  volume of cell :      39.3660

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.700000000  2.700000000    -0.185185185  0.185185185  0.185185185
     2.700000000  0.000000000  2.700000000     0.185185185 -0.185185185  0.185185185
     2.700000000  2.700000000  0.000000000     0.185185185  0.185185185 -0.185185185

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.500000000
     0.750000000  0.750000000  0.750000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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



 KPOINTS: # No comment

Read explicit list of k-points.

 Found     92 k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.002915
  0.142857  0.000000  0.000000      0.023324
  0.285714  0.000000  0.000000      0.023324
  0.428571  0.000000  0.000000      0.023324
  0.142857  0.142857  0.000000      0.017493
  0.285714  0.142857  0.000000      0.069971
  0.428571  0.142857  0.000000      0.069971
 -0.428571  0.142857  0.000000      0.069971
 -0.285714  0.142857  0.000000      0.069971
 -0.142857  0.142857  0.000000      0.034985
  0.285714  0.285714  0.000000      0.017493
  0.428571  0.285714  0.000000      0.069971
 -0.428571  0.285714  0.000000      0.069971
 -0.285714  0.285714  0.000000      0.034985
  0.428571  0.428571  0.000000      0.017493
 -0.428571  0.428571  0.000000      0.034985
  0.428571  0.285714  0.142857      0.069971
 -0.428571  0.285714  0.142857      0.139942
 -0.428571  0.428571  0.142857      0.069971
 -0.285714  0.428571  0.142857      0.069971
  0.269231  0.269231  0.269231      0.000000
  0.282051  0.282051  0.282051      0.000000
  0.294872  0.294872  0.294872      0.000000
  0.307692  0.307692  0.307692      0.000000
  0.320513  0.320513  0.320513      0.000000
  0.333333  0.333333  0.333333      0.000000
  0.346154  0.346154  0.346154      0.000000
  0.358974  0.358974  0.358974      0.000000
  0.371795  0.371795  0.371795      0.000000
  0.384615  0.384615  0.384615      0.000000
  0.397436  0.397436  0.397436      0.000000
  0.410256  0.410256  0.410256      0.000000
  0.423077  0.423077  0.423077      0.000000
  0.435897  0.435897  0.435897      0.000000
  0.448718  0.448718  0.448718      0.000000
  0.461538  0.461538  0.461538      0.000000
  0.474359  0.474359  0.474359      0.000000
  0.487179  0.487179  0.487179      0.000000
  0.500000  0.500000  0.500000      0.000000
  0.500000  0.491935  0.508065      0.000000
  0.500000  0.483871  0.516129      0.000000
  0.500000  0.475806  0.524194      0.000000
  0.500000  0.467742  0.532258      0.000000
  0.500000  0.459677  0.540323      0.000000
  0.500000  0.451613  0.548387      0.000000
  0.500000  0.443548  0.556452      0.000000
  0.500000  0.435484  0.564516      0.000000
  0.500000  0.427419  0.572581      0.000000
  0.500000  0.419355  0.580645      0.000000
  0.500000  0.411290  0.588710      0.000000
  0.500000  0.403226  0.596774      0.000000
  0.500000  0.395161  0.604839      0.000000
  0.500000  0.387097  0.612903      0.000000
  0.500000  0.379032  0.620968      0.000000
  0.500000  0.370968  0.629032      0.000000
  0.500000  0.362903  0.637097      0.000000
  0.500000  0.354839  0.645161      0.000000
  0.500000  0.346774  0.653226      0.000000
  0.500000  0.338710  0.661290      0.000000
  0.500000  0.330645  0.669355      0.000000
  0.500000  0.322581  0.677419      0.000000
  0.500000  0.314516  0.685484      0.000000
  0.500000  0.306452  0.693548      0.000000
  0.500000  0.298387  0.701613      0.000000
  0.500000  0.290323  0.709677      0.000000
  0.500000  0.282258  0.717742      0.000000
  0.500000  0.274194  0.725806      0.000000
  0.500000  0.266129  0.733871      0.000000
  0.500000  0.258065  0.741935      0.000000
  0.500000  0.250000  0.750000      0.000000
  0.500000  0.238636  0.738636      0.000000
  0.500000  0.227273  0.727273      0.000000
  0.500000  0.215909  0.715909      0.000000
  0.500000  0.204545  0.704545      0.000000
  0.500000  0.193182  0.693182      0.000000
  0.500000  0.181818  0.681818      0.000000
  0.500000  0.170455  0.670455      0.000000
  0.500000  0.159091  0.659091      0.000000
  0.500000  0.147727  0.647727      0.000000
  0.500000  0.136364  0.636364      0.000000
  0.500000  0.125000  0.625000      0.000000
  0.500000  0.113636  0.613636      0.000000
  0.500000  0.102273  0.602273      0.000000
  0.500000  0.090909  0.590909      0.000000
  0.500000  0.079545  0.579545      0.000000
  0.500000  0.068182  0.568182      0.000000
  0.500000  0.056818  0.556818      0.000000
  0.500000  0.045455  0.545455      0.000000
  0.500000  0.034091  0.534091      0.000000
  0.500000  0.022727  0.522727      0.000000
  0.500000  0.011364  0.511364      0.000000
  0.500000  0.000000  0.500000      0.000000

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.002915
 -0.026455  0.026455  0.026455      0.023324
 -0.052910  0.052910  0.052910      0.023324
 -0.079365  0.079365  0.079365      0.023324
  0.000000  0.000000  0.052910      0.017493
 -0.026455  0.026455  0.079365      0.069971
 -0.052910  0.052910  0.105820      0.069971
  0.105820 -0.105820 -0.052910      0.069971
  0.079365 -0.079365 -0.026455      0.069971
  0.052910 -0.052910  0.000000      0.034985
  0.000000  0.000000  0.105820      0.017493
 -0.026455  0.026455  0.132275      0.069971
  0.132275 -0.132275 -0.026455      0.069971
  0.105820 -0.105820  0.000000      0.034985
  0.000000  0.000000  0.158730      0.017493
  0.158730 -0.158730  0.000000      0.034985
 -0.000000  0.052910  0.105820      0.069971
  0.158730 -0.105820 -0.052910      0.139942
  0.185185 -0.132275 -0.026455      0.069971
  0.158730 -0.105820  0.000000      0.069971
  0.049858  0.049858  0.049858      0.000000
  0.052232  0.052232  0.052232      0.000000
  0.054606  0.054606  0.054606      0.000000
  0.056980  0.056980  0.056980      0.000000
  0.059354  0.059354  0.059354      0.000000
  0.061728  0.061728  0.061728      0.000000
  0.064103  0.064103  0.064103      0.000000
  0.066477  0.066477  0.066477      0.000000
  0.068851  0.068851  0.068851      0.000000
  0.071225  0.071225  0.071225      0.000000
  0.073599  0.073599  0.073599      0.000000
  0.075973  0.075973  0.075973      0.000000
  0.078348  0.078348  0.078348      0.000000
  0.080722  0.080722  0.080722      0.000000
  0.083096  0.083096  0.083096      0.000000
  0.085470  0.085470  0.085470      0.000000
  0.087844  0.087844  0.087844      0.000000
  0.090218  0.090218  0.090218      0.000000
  0.092593  0.092593  0.092593      0.000000
  0.092593  0.095579  0.089606      0.000000
  0.092593  0.098566  0.086619      0.000000
  0.092593  0.101553  0.083632      0.000000
  0.092593  0.104540  0.080645      0.000000
  0.092593  0.107527  0.077658      0.000000
  0.092593  0.110514  0.074671      0.000000
  0.092593  0.113501  0.071685      0.000000
  0.092593  0.116487  0.068698      0.000000
  0.092593  0.119474  0.065711      0.000000
  0.092593  0.122461  0.062724      0.000000
  0.092593  0.125448  0.059737      0.000000
  0.092593  0.128435  0.056750      0.000000
  0.092593  0.131422  0.053763      0.000000
  0.092593  0.134409  0.050777      0.000000
  0.092593  0.137395  0.047790      0.000000
  0.092593  0.140382  0.044803      0.000000
  0.092593  0.143369  0.041816      0.000000
  0.092593  0.146356  0.038829      0.000000
  0.092593  0.149343  0.035842      0.000000
  0.092593  0.152330  0.032855      0.000000
  0.092593  0.155317  0.029869      0.000000
  0.092593  0.158303  0.026882      0.000000
  0.092593  0.161290  0.023895      0.000000
  0.092593  0.164277  0.020908      0.000000
  0.092593  0.167264  0.017921      0.000000
  0.092593  0.170251  0.014934      0.000000
  0.092593  0.173238  0.011947      0.000000
  0.092593  0.176225  0.008961      0.000000
  0.092593  0.179211  0.005974      0.000000
  0.092593  0.182198  0.002987      0.000000
  0.092593  0.185185  0.000000      0.000000
  0.088384  0.185185  0.000000      0.000000
  0.084175  0.185185  0.000000      0.000000
  0.079966  0.185185  0.000000      0.000000
  0.075758  0.185185  0.000000      0.000000
  0.071549  0.185185  0.000000      0.000000
  0.067340  0.185185  0.000000      0.000000
  0.063131  0.185185  0.000000      0.000000
  0.058923  0.185185  0.000000      0.000000
  0.054714  0.185185  0.000000      0.000000
  0.050505  0.185185  0.000000      0.000000
  0.046296  0.185185  0.000000      0.000000
  0.042088  0.185185  0.000000      0.000000
  0.037879  0.185185  0.000000      0.000000
  0.033670  0.185185  0.000000      0.000000
  0.029461  0.185185  0.000000      0.000000
  0.025253  0.185185 -0.000000      0.000000
  0.021044  0.185185  0.000000      0.000000
  0.016835  0.185185  0.000000      0.000000
  0.012626  0.185185  0.000000      0.000000
  0.008418  0.185185  0.000000      0.000000
  0.004209  0.185185 -0.000000      0.000000
  0.000000  0.185185  0.000000      0.000000



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




 Dimension of arrays:
   k-points           NKPTS =     92   k-points in BZ     NKDIM =     92   number of bands    NBANDS=      9
   number of dos      NEDOS =    100   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3678
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   32
   support grid    NGXF=    32 NGYF=   32 NGZF=   32
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   6.97,  6.97,  6.97 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.93, 13.93, 13.93 a.u.

 SYSTEM =  unknown system
 POSCAR =  # Compound: Si2. Old comment: Si2

 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  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  250.0 eV  18.37 Ry    4.29 a.u.   4.92  4.92  4.92*2*pi/ulx,y,z
   ENINI  =  250.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  4; NELMDL= -5     # of ELM steps
   EDIFF  = 0.2E-05   stopping-criterion for ELM
   LREAL  =      F    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=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.2E-04   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=  -0.333E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights
   VCA    =   1.00
   NELECT =       8.0000    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;   METHOD = LEGACY
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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 =  0.56E-07  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      19.68       132.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.962493  1.818849 12.604348  0.926393
  Thomas-Fermi vector in A             =   2.091957

 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        =      T    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     =    PS    GGA type
   LEXCH   =    14    internal setting for exchange type
   LIBXC   =     F    Libxc
   VOSKOWN =     0    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
   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

  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid

 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
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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            5
 reciprocal 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)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      250.00
  volume of cell :       39.37
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.700000000  2.700000000    -0.185185185  0.185185185  0.185185185
     2.700000000  0.000000000  2.700000000     0.185185185 -0.185185185  0.185185185
     2.700000000  2.700000000  0.000000000     0.185185185  0.185185185 -0.185185185

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150



 k-points in units of 2pi/SCALE and weight: # No comment
   0.00000000  0.00000000  0.00000000       0.003
  -0.02645503  0.02645503  0.02645503       0.023
  -0.05291005  0.05291005  0.05291005       0.023
  -0.07936508  0.07936508  0.07936508       0.023
   0.00000000  0.00000000  0.05291005       0.017
  -0.02645503  0.02645503  0.07936508       0.070
  -0.05291005  0.05291005  0.10582011       0.070
   0.10582011 -0.10582011 -0.05291005       0.070
   0.07936508 -0.07936508 -0.02645503       0.070
   0.05291005 -0.05291005  0.00000000       0.035
   0.00000000  0.00000000  0.10582011       0.017
  -0.02645503  0.02645503  0.13227513       0.070
   0.13227513 -0.13227513 -0.02645503       0.070
   0.10582011 -0.10582011  0.00000000       0.035
   0.00000000  0.00000000  0.15873016       0.017
   0.15873016 -0.15873016  0.00000000       0.035
  -0.00000000  0.05291005  0.10582011       0.070
   0.15873016 -0.10582011 -0.05291005       0.140
   0.18518519 -0.13227513 -0.02645503       0.070
   0.15873016 -0.10582011  0.00000000       0.070
   0.04985755  0.04985755  0.04985755       0.000
   0.05223172  0.05223172  0.05223172       0.000
   0.05460589  0.05460589  0.05460589       0.000
   0.05698006  0.05698006  0.05698006       0.000
   0.05935423  0.05935423  0.05935423       0.000
   0.06172839  0.06172839  0.06172839       0.000
   0.06410256  0.06410256  0.06410256       0.000
   0.06647673  0.06647673  0.06647673       0.000
   0.06885090  0.06885090  0.06885090       0.000
   0.07122507  0.07122507  0.07122507       0.000
   0.07359924  0.07359924  0.07359924       0.000
   0.07597341  0.07597341  0.07597341       0.000
   0.07834758  0.07834758  0.07834758       0.000
   0.08072175  0.08072175  0.08072175       0.000
   0.08309592  0.08309592  0.08309592       0.000
   0.08547009  0.08547009  0.08547009       0.000
   0.08784425  0.08784425  0.08784425       0.000
   0.09021842  0.09021842  0.09021842       0.000
   0.09259259  0.09259259  0.09259259       0.000
   0.09259259  0.09557945  0.08960573       0.000
   0.09259259  0.09856631  0.08661888       0.000
   0.09259259  0.10155317  0.08363202       0.000
   0.09259259  0.10454002  0.08064516       0.000
   0.09259259  0.10752688  0.07765830       0.000
   0.09259259  0.11051374  0.07467145       0.000
   0.09259259  0.11350060  0.07168459       0.000
   0.09259259  0.11648746  0.06869773       0.000
   0.09259259  0.11947431  0.06571087       0.000
   0.09259259  0.12246117  0.06272401       0.000
   0.09259259  0.12544803  0.05973716       0.000
   0.09259259  0.12843489  0.05675030       0.000
   0.09259259  0.13142174  0.05376344       0.000
   0.09259259  0.13440860  0.05077658       0.000
   0.09259259  0.13739546  0.04778973       0.000
   0.09259259  0.14038232  0.04480287       0.000
   0.09259259  0.14336918  0.04181601       0.000
   0.09259259  0.14635603  0.03882915       0.000
   0.09259259  0.14934289  0.03584229       0.000
   0.09259259  0.15232975  0.03285544       0.000
   0.09259259  0.15531661  0.02986858       0.000
   0.09259259  0.15830346  0.02688172       0.000
   0.09259259  0.16129032  0.02389486       0.000
   0.09259259  0.16427718  0.02090800       0.000
   0.09259259  0.16726404  0.01792115       0.000
   0.09259259  0.17025090  0.01493429       0.000
   0.09259259  0.17323775  0.01194743       0.000
   0.09259259  0.17622461  0.00896057       0.000
   0.09259259  0.17921147  0.00597372       0.000
   0.09259259  0.18219833  0.00298686       0.000
   0.09259259  0.18518519  0.00000000       0.000
   0.08838384  0.18518519  0.00000000       0.000
   0.08417508  0.18518519  0.00000000       0.000
   0.07996633  0.18518519  0.00000000       0.000
   0.07575758  0.18518519  0.00000000       0.000
   0.07154882  0.18518519  0.00000000       0.000
   0.06734007  0.18518519  0.00000000       0.000
   0.06313131  0.18518519  0.00000000       0.000
   0.05892256  0.18518519  0.00000000       0.000
   0.05471380  0.18518519  0.00000000       0.000
   0.05050505  0.18518519  0.00000000       0.000
   0.04629630  0.18518519  0.00000000       0.000
   0.04208754  0.18518519  0.00000000       0.000
   0.03787879  0.18518519  0.00000000       0.000
   0.03367003  0.18518519  0.00000000       0.000
   0.02946128  0.18518519  0.00000000       0.000
   0.02525253  0.18518519 -0.00000000       0.000
   0.02104377  0.18518519  0.00000000       0.000
   0.01683502  0.18518519  0.00000000       0.000
   0.01262626  0.18518519  0.00000000       0.000
   0.00841751  0.18518519  0.00000000       0.000
   0.00420875  0.18518519 -0.00000000       0.000
   0.00000000  0.18518519  0.00000000       0.000

 k-points in reciprocal lattice and weights: # No comment
   0.00000000  0.00000000  0.00000000       0.003
   0.14285714  0.00000000  0.00000000       0.023
   0.28571429  0.00000000  0.00000000       0.023
   0.42857143  0.00000000  0.00000000       0.023
   0.14285714  0.14285714  0.00000000       0.017
   0.28571429  0.14285714  0.00000000       0.070
   0.42857143  0.14285714  0.00000000       0.070
  -0.42857143  0.14285714  0.00000000       0.070
  -0.28571429  0.14285714  0.00000000       0.070
  -0.14285714  0.14285714  0.00000000       0.035
   0.28571429  0.28571429  0.00000000       0.017
   0.42857143  0.28571429  0.00000000       0.070
  -0.42857143  0.28571429  0.00000000       0.070
  -0.28571429  0.28571429  0.00000000       0.035
   0.42857143  0.42857143  0.00000000       0.017
  -0.42857143  0.42857143  0.00000000       0.035
   0.42857143  0.28571429  0.14285714       0.070
  -0.42857143  0.28571429  0.14285714       0.140
  -0.42857143  0.42857143  0.14285714       0.070
  -0.28571429  0.42857143  0.14285714       0.070
   0.26923077  0.26923077  0.26923077       0.000
   0.28205128  0.28205128  0.28205128       0.000
   0.29487179  0.29487179  0.29487179       0.000
   0.30769231  0.30769231  0.30769231       0.000
   0.32051282  0.32051282  0.32051282       0.000
   0.33333333  0.33333333  0.33333333       0.000
   0.34615385  0.34615385  0.34615385       0.000
   0.35897436  0.35897436  0.35897436       0.000
   0.37179487  0.37179487  0.37179487       0.000
   0.38461538  0.38461538  0.38461538       0.000
   0.39743590  0.39743590  0.39743590       0.000
   0.41025641  0.41025641  0.41025641       0.000
   0.42307692  0.42307692  0.42307692       0.000
   0.43589744  0.43589744  0.43589744       0.000
   0.44871795  0.44871795  0.44871795       0.000
   0.46153846  0.46153846  0.46153846       0.000
   0.47435897  0.47435897  0.47435897       0.000
   0.48717949  0.48717949  0.48717949       0.000
   0.50000000  0.50000000  0.50000000       0.000
   0.50000000  0.49193548  0.50806452       0.000
   0.50000000  0.48387097  0.51612903       0.000
   0.50000000  0.47580645  0.52419355       0.000
   0.50000000  0.46774193  0.53225806       0.000
   0.50000000  0.45967742  0.54032258       0.000
   0.50000000  0.45161290  0.54838710       0.000
   0.50000000  0.44354839  0.55645161       0.000
   0.50000000  0.43548387  0.56451613       0.000
   0.50000000  0.42741936  0.57258065       0.000
   0.50000000  0.41935484  0.58064516       0.000
   0.50000000  0.41129032  0.58870968       0.000
   0.50000000  0.40322581  0.59677419       0.000
   0.50000000  0.39516129  0.60483871       0.000
   0.50000000  0.38709677  0.61290323       0.000
   0.50000000  0.37903226  0.62096774       0.000
   0.50000000  0.37096774  0.62903226       0.000
   0.50000000  0.36290323  0.63709677       0.000
   0.50000000  0.35483871  0.64516129       0.000
   0.50000000  0.34677419  0.65322581       0.000
   0.50000000  0.33870968  0.66129032       0.000
   0.50000000  0.33064516  0.66935484       0.000
   0.50000000  0.32258064  0.67741935       0.000
   0.50000000  0.31451613  0.68548387       0.000
   0.50000000  0.30645161  0.69354839       0.000
   0.50000000  0.29838710  0.70161290       0.000
   0.50000000  0.29032258  0.70967742       0.000
   0.50000000  0.28225807  0.71774194       0.000
   0.50000000  0.27419355  0.72580645       0.000
   0.50000000  0.26612903  0.73387097       0.000
   0.50000000  0.25806452  0.74193548       0.000
   0.50000000  0.25000000  0.75000000       0.000
   0.50000000  0.23863636  0.73863636       0.000
   0.50000000  0.22727273  0.72727273       0.000
   0.50000000  0.21590909  0.71590909       0.000
   0.50000000  0.20454545  0.70454545       0.000
   0.50000000  0.19318182  0.69318182       0.000
   0.50000000  0.18181818  0.68181818       0.000
   0.50000000  0.17045455  0.67045455       0.000
   0.50000000  0.15909091  0.65909091       0.000
   0.50000000  0.14772727  0.64772727       0.000
   0.50000000  0.13636364  0.63636364       0.000
   0.50000000  0.12500000  0.62500000       0.000
   0.50000000  0.11363636  0.61363636       0.000
   0.50000000  0.10227273  0.60227273       0.000
   0.50000000  0.09090909  0.59090909       0.000
   0.50000000  0.07954546  0.57954545       0.000
   0.50000000  0.06818182  0.56818182       0.000
   0.50000000  0.05681818  0.55681818       0.000
   0.50000000  0.04545454  0.54545455       0.000
   0.50000000  0.03409091  0.53409091       0.000
   0.50000000  0.02272727  0.52272727       0.000
   0.50000000  0.01136364  0.51136364       0.000
   0.50000000  0.00000000  0.50000000       0.000

 position of ions in fractional coordinates (direct lattice)
   0.50000000  0.50000000  0.50000000
   0.75000000  0.75000000  0.75000000

 position of ions in cartesian coordinates  (Angst):
   2.70000000  2.70000000  2.70000000
   4.05000000  4.05000000  4.05000000



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point   2 :   0.1429 0.0000 0.0000  plane waves:     338
 k-point   3 :   0.2857 0.0000 0.0000  plane waves:     353
 k-point   4 :   0.4286 0.0000 0.0000  plane waves:     356
 k-point   5 :   0.1429 0.1429 0.0000  plane waves:     347
 k-point   6 :   0.2857 0.1429 0.0000  plane waves:     350
 k-point   7 :   0.4286 0.1429 0.0000  plane waves:     349
 k-point   8 :  -0.4286 0.1429 0.0000  plane waves:     359
 k-point   9 :  -0.2857 0.1429 0.0000  plane waves:     356
 k-point  10 :  -0.1429 0.1429 0.0000  plane waves:     349
 k-point  11 :   0.2857 0.2857 0.0000  plane waves:     347
 k-point  12 :   0.4286 0.2857 0.0000  plane waves:     346
 k-point  13 :  -0.4286 0.2857 0.0000  plane waves:     359
 k-point  14 :  -0.2857 0.2857 0.0000  plane waves:     357
 k-point  15 :   0.4286 0.4286 0.0000  plane waves:     351
 k-point  16 :  -0.4286 0.4286 0.0000  plane waves:     359
 k-point  17 :   0.4286 0.2857 0.1429  plane waves:     350
 k-point  18 :  -0.4286 0.2857 0.1429  plane waves:     355
 k-point  19 :  -0.4286 0.4286 0.1429  plane waves:     354
 k-point  20 :  -0.2857 0.4286 0.1429  plane waves:     357
 k-point  21 :   0.2692 0.2692 0.2692  plane waves:     350
 k-point  22 :   0.2821 0.2821 0.2821  plane waves:     353
 k-point  23 :   0.2949 0.2949 0.2949  plane waves:     353
 k-point  24 :   0.3077 0.3077 0.3077  plane waves:     353
 k-point  25 :   0.3205 0.3205 0.3205  plane waves:     353
 k-point  26 :   0.3333 0.3333 0.3333  plane waves:     359
 k-point  27 :   0.3462 0.3462 0.3462  plane waves:     353
 k-point  28 :   0.3590 0.3590 0.3590  plane waves:     353
 k-point  29 :   0.3718 0.3718 0.3718  plane waves:     353
 k-point  30 :   0.3846 0.3846 0.3846  plane waves:     353
 k-point  31 :   0.3974 0.3974 0.3974  plane waves:     353
 k-point  32 :   0.4103 0.4103 0.4103  plane waves:     353
 k-point  33 :   0.4231 0.4231 0.4231  plane waves:     353
 k-point  34 :   0.4359 0.4359 0.4359  plane waves:     356
 k-point  35 :   0.4487 0.4487 0.4487  plane waves:     356
 k-point  36 :   0.4615 0.4615 0.4615  plane waves:     356
 k-point  37 :   0.4744 0.4744 0.4744  plane waves:     356
 k-point  38 :   0.4872 0.4872 0.4872  plane waves:     344
 k-point  39 :   0.5000 0.5000 0.5000  plane waves:     344
 k-point  40 :   0.5000 0.4919 0.5081  plane waves:     344
 k-point  41 :   0.5000 0.4839 0.5161  plane waves:     350
 k-point  42 :   0.5000 0.4758 0.5242  plane waves:     352
 k-point  43 :   0.5000 0.4677 0.5323  plane waves:     352
 k-point  44 :   0.5000 0.4597 0.5403  plane waves:     356
 k-point  45 :   0.5000 0.4516 0.5484  plane waves:     356
 k-point  46 :   0.5000 0.4435 0.5565  plane waves:     354
 k-point  47 :   0.5000 0.4355 0.5645  plane waves:     356
 k-point  48 :   0.5000 0.4274 0.5726  plane waves:     356
 k-point  49 :   0.5000 0.4194 0.5806  plane waves:     358
 k-point  50 :   0.5000 0.4113 0.5887  plane waves:     358
 k-point  51 :   0.5000 0.4032 0.5968  plane waves:     358
 k-point  52 :   0.5000 0.3952 0.6048  plane waves:     360
 k-point  53 :   0.5000 0.3871 0.6129  plane waves:     362
 k-point  54 :   0.5000 0.3790 0.6210  plane waves:     358
 k-point  55 :   0.5000 0.3710 0.6290  plane waves:     358
 k-point  56 :   0.5000 0.3629 0.6371  plane waves:     358
 k-point  57 :   0.5000 0.3548 0.6452  plane waves:     360
 k-point  58 :   0.5000 0.3468 0.6532  plane waves:     358
 k-point  59 :   0.5000 0.3387 0.6613  plane waves:     364
 k-point  60 :   0.5000 0.3306 0.6694  plane waves:     366
 k-point  61 :   0.5000 0.3226 0.6774  plane waves:     364
 k-point  62 :   0.5000 0.3145 0.6855  plane waves:     362
 k-point  63 :   0.5000 0.3065 0.6935  plane waves:     364
 k-point  64 :   0.5000 0.2984 0.7016  plane waves:     364
 k-point  65 :   0.5000 0.2903 0.7097  plane waves:     364
 k-point  66 :   0.5000 0.2823 0.7177  plane waves:     366
 k-point  67 :   0.5000 0.2742 0.7258  plane waves:     360
 k-point  68 :   0.5000 0.2661 0.7339  plane waves:     360
 k-point  69 :   0.5000 0.2581 0.7419  plane waves:     360
 k-point  70 :   0.5000 0.2500 0.7500  plane waves:     360
 k-point  71 :   0.5000 0.2386 0.7386  plane waves:     360
 k-point  72 :   0.5000 0.2273 0.7273  plane waves:     360
 k-point  73 :   0.5000 0.2159 0.7159  plane waves:     360
 k-point  74 :   0.5000 0.2045 0.7045  plane waves:     364
 k-point  75 :   0.5000 0.1932 0.6932  plane waves:     356
 k-point  76 :   0.5000 0.1818 0.6818  plane waves:     360
 k-point  77 :   0.5000 0.1705 0.6705  plane waves:     360
 k-point  78 :   0.5000 0.1591 0.6591  plane waves:     360
 k-point  79 :   0.5000 0.1477 0.6477  plane waves:     360
 k-point  80 :   0.5000 0.1364 0.6364  plane waves:     362
 k-point  81 :   0.5000 0.1250 0.6250  plane waves:     358
 k-point  82 :   0.5000 0.1136 0.6136  plane waves:     358
 k-point  83 :   0.5000 0.1023 0.6023  plane waves:     358
 k-point  84 :   0.5000 0.0909 0.5909  plane waves:     358
 k-point  85 :   0.5000 0.0795 0.5795  plane waves:     358
 k-point  86 :   0.5000 0.0682 0.5682  plane waves:     348
 k-point  87 :   0.5000 0.0568 0.5568  plane waves:     348
 k-point  88 :   0.5000 0.0455 0.5455  plane waves:     346
 k-point  89 :   0.5000 0.0341 0.5341  plane waves:     346
 k-point  90 :   0.5000 0.0227 0.5227  plane waves:     346
 k-point  91 :   0.5000 0.0114 0.5114  plane waves:     342
 k-point  92 :   0.5000 0.0000 0.5000  plane waves:     342

 maximum and minimum number of plane-waves per node :       366      338

 maximum number of plane-waves:       366
 maximum index in each direction:
   IXMAX=    5   IYMAX=    4   IZMAX=    4
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -5


 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    46292. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2166. kBytes
   fftplans  :       1184. kBytes
   grid      :       2809. kBytes
   one-center:         12. kBytes
   wavefun   :      10121. kBytes

     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 32   NGY  = 32   NGZ  = 32)
  gives a total of    729 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization       2.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3367 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.521
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0003: real time      0.0003


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.0171: real time      0.0164
    SETDIJ:  cpu time      0.2735: real time      0.2629
     EDDAV:  cpu time      0.7270: real time      0.6988
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0186: real time      0.9790

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.1975851E+01  (-0.2323213E+03)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18348516
  PAW double counting   =       174.79326738     -140.20904950
  entropy T*S    EENTRO =        -0.00185601
  eigenvalues    EBANDS =        16.60096612
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.97585100 eV

  energy without entropy =        1.97770701  energy(sigma->0) =        1.97677901


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




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


     EDDAV:  cpu time      0.8831: real time      0.8488
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.8839: real time      0.8495

 eigenvalue-minimisations  :  4695
 total energy-change (2. order) :-0.1288110E+02  (-0.1254270E+02)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18348516
  PAW double counting   =       174.79326738     -140.20904950
  entropy T*S    EENTRO =        -0.00028466
  eigenvalues    EBANDS =         3.71829426
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90524950 eV

  energy without entropy =      -10.90496484  energy(sigma->0) =      -10.90510717


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




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


     EDDAV:  cpu time      0.8996: real time      0.8655
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.9006: real time      0.8664

 eigenvalue-minimisations  :  4237
 total energy-change (2. order) :-0.2581321E+00  (-0.2578361E+00)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18348516
  PAW double counting   =       174.79326738     -140.20904950
  entropy T*S    EENTRO =        -0.00025437
  eigenvalues    EBANDS =         3.46013191
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.16338156 eV

  energy without entropy =      -11.16312720  energy(sigma->0) =      -11.16325438


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




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


     EDDAV:  cpu time      0.9813: real time      0.9435
       DOS:  cpu time      0.0027: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      0.9841: real time      0.9461

 eigenvalue-minimisations  :  5189
 total energy-change (2. order) :-0.1379724E-02  (-0.1379634E-02)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18348516
  PAW double counting   =       174.79326738     -140.20904950
  entropy T*S    EENTRO =        -0.00025431
  eigenvalues    EBANDS =         3.45875213
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.16476129 eV

  energy without entropy =      -11.16450698  energy(sigma->0) =      -11.16463413


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




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


     EDDAV:  cpu time      0.9047: real time      0.9173
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0111: real time      0.0113
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.9174: real time      0.9301

 eigenvalue-minimisations  :  4396
 total energy-change (2. order) :-0.7607665E-06  (-0.7613723E-06)
 number of electron       7.9999993 magnetization      -0.5451577
 augmentation part       -0.4683570 magnetization      -0.5603060

 Broyden mixing:
  rms(total) = 0.65860E+00    rms(broyden)= 0.65858E+00
  rms(prec ) = 0.10454E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18348516
  PAW double counting   =       174.79326738     -140.20904950
  entropy T*S    EENTRO =        -0.00025431
  eigenvalues    EBANDS =         3.45875136
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.16476205 eV

  energy without entropy =      -11.16450774  energy(sigma->0) =      -11.16463489


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




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


    POTLOK:  cpu time      0.0225: real time      0.0229
    SETDIJ:  cpu time      0.2350: real time      0.2391
    EDDIAG:  cpu time      0.1930: real time      1.7976
  RMM-DIIS:  cpu time      0.6542: real time      0.6659
    ORTHCH:  cpu time      0.0047: real time      0.0048
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0086: real time      0.0087
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1204: real time      2.7414

 eigenvalue-minimisations  :  3345
 total energy-change (2. order) :-0.3301246E+00  (-0.7879389E-02)
 number of electron       7.9999993 magnetization       0.4695570
 augmentation part       -0.4617949 magnetization       0.4709402

 Broyden mixing:
  rms(total) = 0.35736E+00    rms(broyden)= 0.35735E+00
  rms(prec ) = 0.59239E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8551
  0.8551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -12.21041563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.14365104
  PAW double counting   =       423.55638206     -389.08676817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.66048250
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.49488668 eV

  energy without entropy =      -11.49488668  energy(sigma->0) =      -11.49488668


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




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


    POTLOK:  cpu time      0.0182: real time      0.0185
    SETDIJ:  cpu time      0.2359: real time      0.2401
    EDDIAG:  cpu time      0.1845: real time      0.1878
  RMM-DIIS:  cpu time      0.7762: real time      0.7870
    ORTHCH:  cpu time      0.0052: real time      0.0049
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0142: real time      0.0135
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2352: real time      1.2530

 eigenvalue-minimisations  :  3451
 total energy-change (2. order) : 0.5633693E-01  (-0.5212433E-02)
 number of electron       7.9999994 magnetization       0.0549686
 augmentation part       -0.4578202 magnetization       0.0554504

 Broyden mixing:
  rms(total) = 0.19145E+00    rms(broyden)= 0.19145E+00
  rms(prec ) = 0.26549E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3096
  0.7298  1.8894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -13.55305957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.92008876
  PAW double counting   =       757.93661251     -723.55232342
  entropy T*S    EENTRO =        -0.00000085
  eigenvalues    EBANDS =         5.92122674
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.43854975 eV

  energy without entropy =      -11.43854890  energy(sigma->0) =      -11.43854933


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




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


    POTLOK:  cpu time      0.0346: real time      0.0330
    SETDIJ:  cpu time      0.2474: real time      0.2360
    EDDIAG:  cpu time      0.2453: real time      0.2340
  RMM-DIIS:  cpu time      0.6324: real time      0.6048
    ORTHCH:  cpu time      0.0037: real time      0.0035
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0080: real time      0.0076
    MIXING:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1728: real time      1.1204

 eigenvalue-minimisations  :  3513
 total energy-change (2. order) :-0.1982343E-01  (-0.2312015E-02)
 number of electron       7.9999994 magnetization      -0.0079496
 augmentation part       -0.4557932 magnetization      -0.0072685

 Broyden mixing:
  rms(total) = 0.51120E-01    rms(broyden)= 0.51120E-01
  rms(prec ) = 0.57936E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3027
  2.4898  0.7892  0.6291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.42696129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.77991926
  PAW double counting   =      1029.70412880     -995.37301865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.68831363
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45837318 eV

  energy without entropy =      -11.45837318  energy(sigma->0) =      -11.45837318


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




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


    POTLOK:  cpu time      0.0184: real time      0.0175
    SETDIJ:  cpu time      0.2415: real time      0.2304
    EDDIAG:  cpu time      0.2238: real time      0.2136
  RMM-DIIS:  cpu time      0.6181: real time      0.5897
    ORTHCH:  cpu time      0.0052: real time      0.0049
       DOS:  cpu time      0.0030: real time      0.0029
    CHARGE:  cpu time      0.0109: real time      0.0104
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1214: real time      1.0700

 eigenvalue-minimisations  :  3782
 total energy-change (2. order) :-0.8501989E-04  (-0.2075548E-03)
 number of electron       7.9999994 magnetization       0.0011934
 augmentation part       -0.4562838 magnetization       0.0013867

 Broyden mixing:
  rms(total) = 0.12281E-01    rms(broyden)= 0.12281E-01
  rms(prec ) = 0.23091E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1918
  2.4558  0.8897  0.7458  0.6758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.44824780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.77207399
  PAW double counting   =      1048.14203506    -1013.80956744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.70031237
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45845820 eV

  energy without entropy =      -11.45845820  energy(sigma->0) =      -11.45845820


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




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


    POTLOK:  cpu time      0.0320: real time      0.0305
    SETDIJ:  cpu time      0.2315: real time      0.2209
    EDDIAG:  cpu time      0.2743: real time      0.2617
  RMM-DIIS:  cpu time      0.6435: real time      0.6140
    ORTHCH:  cpu time      0.0058: real time      0.0055
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0168: real time      0.0160
    MIXING:  cpu time      0.0006: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2049: real time      1.1496

 eigenvalue-minimisations  :  3716
 total energy-change (2. order) :-0.1279646E-03  (-0.3909430E-04)
 number of electron       7.9999994 magnetization       0.0009776
 augmentation part       -0.4567674 magnetization       0.0009536

 Broyden mixing:
  rms(total) = 0.68297E-02    rms(broyden)= 0.68296E-02
  rms(prec ) = 0.89879E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2330
  2.3746  1.5648  0.8306  0.7460  0.6489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.41750505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76979547
  PAW double counting   =      1054.14155669    -1019.80124684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.65932091
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45858617 eV

  energy without entropy =      -11.45858617  energy(sigma->0) =      -11.45858617


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




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


    POTLOK:  cpu time      0.0149: real time      0.0142
    SETDIJ:  cpu time      0.2455: real time      0.2343
    EDDIAG:  cpu time      0.2010: real time      0.1919
  RMM-DIIS:  cpu time      0.5311: real time      0.5068
    ORTHCH:  cpu time      0.0026: real time      0.0025
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0121: real time      0.0115
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0084: real time      0.9623

 eigenvalue-minimisations  :  3746
 total energy-change (2. order) :-0.4977587E-04  (-0.1274055E-04)
 number of electron       7.9999994 magnetization      -0.0006619
 augmentation part       -0.4568672 magnetization      -0.0006077

 Broyden mixing:
  rms(total) = 0.54187E-02    rms(broyden)= 0.54187E-02
  rms(prec ) = 0.59713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3883
  2.3864  2.3864  1.5402  0.7816  0.6177  0.6177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.42242344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76760164
  PAW double counting   =      1054.14688622    -1019.80555605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.66097537
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45863595 eV

  energy without entropy =      -11.45863595  energy(sigma->0) =      -11.45863595


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




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


    POTLOK:  cpu time      0.0160: real time      0.0152
    SETDIJ:  cpu time      0.2312: real time      0.2206
    EDDIAG:  cpu time      0.1956: real time      0.1866
  RMM-DIIS:  cpu time      0.5647: real time      0.5244
    ORTHCH:  cpu time      0.0029: real time      0.0027
       DOS:  cpu time      0.0005: real time      0.0004
    CHARGE:  cpu time      0.0075: real time      0.0069
    MIXING:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0187: real time      0.9572

 eigenvalue-minimisations  :  3815
 total energy-change (2. order) :-0.8846797E-06  (-0.2064233E-05)
 number of electron       7.9999994 magnetization      -0.0005962
 augmentation part       -0.4569368 magnetization      -0.0005600

 Broyden mixing:
  rms(total) = 0.27664E-02    rms(broyden)= 0.27664E-02
  rms(prec ) = 0.29492E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4334
  2.6300  2.6300  1.9280  0.8042  0.7085  0.7085  0.6245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.42740776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76653862
  PAW double counting   =      1050.84363132    -1016.50218969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.66478433
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45863683 eV

  energy without entropy =      -11.45863683  energy(sigma->0) =      -11.45863683


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




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


    POTLOK:  cpu time      0.0159: real time      0.0148
    SETDIJ:  cpu time      0.2394: real time      0.2221
    EDDIAG:  cpu time      0.2084: real time      0.1933
  RMM-DIIS:  cpu time      0.6093: real time      0.5652
    ORTHCH:  cpu time      0.0043: real time      0.0039
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0121: real time      0.0112
    MIXING:  cpu time      0.0008: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0907: real time      1.0118

 eigenvalue-minimisations  :  3633
 total energy-change (2. order) :-0.6148038E-05  (-0.1328596E-05)
 number of electron       7.9999994 magnetization      -0.0000556
 augmentation part       -0.4569387 magnetization      -0.0000519

 Broyden mixing:
  rms(total) = 0.26567E-03    rms(broyden)= 0.26565E-03
  rms(prec ) = 0.32526E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4603
  2.8730  2.7284  2.1524  1.0334  0.7986  0.7986  0.6776  0.6207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.43059034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76624379
  PAW double counting   =      1046.44043491    -1012.09910634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.66777899
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45864298 eV

  energy without entropy =      -11.45864298  energy(sigma->0) =      -11.45864298


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




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


    POTLOK:  cpu time      0.0233: real time      0.0216
    SETDIJ:  cpu time      0.2292: real time      0.2126
    EDDIAG:  cpu time      0.2228: real time      0.2066
  RMM-DIIS:  cpu time      0.5367: real time      0.4979
    ORTHCH:  cpu time      0.0066: real time      0.0061
       DOS:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0189: real time      0.9451

 eigenvalue-minimisations  :  2898
 total energy-change (2. order) :-0.4379351E-06  (-0.1590273E-06)
 number of electron       7.9999994 magnetization      -0.0000556
 augmentation part       -0.4569387 magnetization      -0.0000519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.43111525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76612378
  PAW double counting   =      1046.36308163    -1012.02171041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.66814080
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45864342 eV

  energy without entropy =      -11.45864342  energy(sigma->0) =      -11.45864342


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.8420       2 -82.8420



 E-fermi :   6.1886     XC(G=0):  -9.6177     alpha+bet :-12.1854

 Fermi energy:         6.1886440055

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1420      1.00000
      2       5.9789      1.00000
      3       5.9789      1.00000
      4       5.9789      1.00000
      5       8.5027      0.00000
      6       8.5027      0.00000
      7       8.5027      0.00000
      8       9.4878      0.00000
      9      13.7368      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.8709      1.00000
      2       4.0160      1.00000
      3       5.6102      1.00000
      4       5.6102      1.00000
      5       8.4101      0.00000
      6       9.0392      0.00000
      7       9.0393      0.00000
      8      11.1074      0.00000
      9      13.1318      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.0880      1.00000
      2       1.3474      1.00000
      3       5.0826      1.00000
      4       5.0826      1.00000
      5       7.8744      0.00000
      6       9.4766      0.00000
      7       9.4766      0.00000
      8      13.4193      0.00000
      9      13.4594      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.0159      1.00000
      2      -0.7339      1.00000
      3       4.7906      1.00000
      4       4.7906      1.00000
      5       7.5470      0.00000
      6       9.2971      0.00000
      7       9.2972      0.00000
      8      13.5782      0.00000
      9      15.5010      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.7793      1.00000
      2       4.3568      1.00000
      3       4.9690      1.00000
      4       4.9690      1.00000
      5       7.7806      0.00000
      6       9.9514      0.00000
      7       9.9514      0.00000
      8      10.4621      0.00000
      9      12.4582      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.1600      1.00000
      2       2.1776      1.00000
      3       4.3820      1.00000
      4       4.4147      1.00000
      5       7.9806      0.00000
      6       9.9213      0.00000
      7      10.4505      0.00000
      8      10.7381      0.00000
      9      14.2634      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.1249      1.00000
      2      -0.0625      1.00000
      3       3.6771      1.00000
      4       4.2260      1.00000
      5       8.0482      0.00000
      6       9.7976      0.00000
      7      10.4842      0.00000
      8      11.7308      0.00000
      9      15.3370      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -3.5433      1.00000
      2      -0.9574      1.00000
      3       3.2489      1.00000
      4       4.4328      1.00000
      5       8.1650      0.00000
      6       9.6782      0.00000
      7      10.0679      0.00000
      8      14.1197      0.00000
      9      14.6661      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.5040      1.00000
      2       0.6359      1.00000
      3       3.2428      1.00000
      4       4.9636      1.00000
      5       8.6085      0.00000
      6       9.8401      0.00000
      7       9.8692      0.00000
      8      12.6349      0.00000
      9      12.6960      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.4260      1.00000
      2       2.8119      1.00000
      3       3.9353      1.00000
      4       5.5753      1.00000
      5       9.0523      0.00000
      6       9.2449      0.00000
      7       9.5055      0.00000
      8      11.6249      0.00000
      9      12.1287      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.7078      1.00000
      2       1.8050      1.00000
      3       3.7762      1.00000
      4       3.7762      1.00000
      5       6.7881      0.00000
      6       8.4668      0.00000
      7      12.4160      0.00000
      8      12.4160      0.00000
      9      14.9430      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.7847      1.00000
      2       0.2711      1.00000
      3       2.7554      1.00000
      4       3.5120      1.00000
      5       7.0687      0.00000
      6       8.5761      0.00000
      7      12.6569      0.00000
      8      12.7874      0.00000
      9      16.9728      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -2.8346      1.00000
      2      -0.9478      1.00000
      3       1.7688      1.00000
      4       3.6867      1.00000
      5       7.3078      0.00000
      6      10.8632      0.00000
      7      12.2617      0.00000
      8      12.3913      0.00000
      9      15.0746      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.5051      1.00000
      2      -0.1759      1.00000
      3       1.6864      1.00000
      4       4.2528      1.00000
      5       7.9459      0.00000
      6      11.4392      0.00000
      7      11.7579      0.00000
      8      12.6327      0.00000
      9      12.8285      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.9861      1.00000
      2      -0.7412      1.00000
      3       3.1311      1.00000
      4       3.1312      1.00000
      5       6.4072      0.00000
      6       6.9158      0.00000
      7      15.1114      0.00000
      8      15.1114      0.00000
      9      17.3615      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.0076      1.00000
      2      -1.7225      1.00000
      3       2.1850      1.00000
      4       3.1948      1.00000
      5       6.7074      0.00000
      6       8.0125      0.00000
      7      14.8702      0.00000
      8      15.3592      0.00000
      9      15.5477      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -4.3909      1.00000
      2       1.0427      1.00000
      3       2.7542      1.00000
      4       4.1333      1.00000
      5       8.4958      0.00000
      6       9.7311      0.00000
      7      10.1140      0.00000
      8      12.1535      0.00000
      9      14.2760      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -3.3183      1.00000
      2      -0.5345      1.00000
      3       2.1777      1.00000
      4       3.5719      1.00000
      5       8.9727      0.00000
      6       9.4149      0.00000
      7      11.4265      0.00000
      8      12.6056      0.00000
      9      14.3423      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.7716      1.00000
      2      -0.8235      1.00000
      3       2.2561      1.00000
      4       2.6775      1.00000
      5       8.0989      0.00000
      6       8.4542      0.00000
      7      12.1491      0.00000
      8      14.7110      0.00000
      9      15.1845      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.3153      1.00000
      2      -1.2326      1.00000
      3       1.5846      1.00000
      4       2.7734      1.00000
      5       8.6296      0.00000
      6      10.7501      0.00000
      7      11.6472      0.00000
      8      11.7598      0.00000
      9      15.1331      0.00000

 k-point    21 :       0.2692    0.2692    0.2692
  band No.  band energies     occupation
      1      -5.2012      1.00000
      2       1.6383      1.00000
      3       5.1339      1.00000
      4       5.1339      1.00000
      5       7.9308      0.00000
      6       9.4745      0.00000
      7       9.4745      0.00000
      8      13.2514      0.00000
      9      13.2804      0.00000

 k-point    22 :       0.2821    0.2821    0.2821
  band No.  band energies     occupation
      1      -5.1136      1.00000
      2       1.4115      1.00000
      3       5.0937      1.00000
      4       5.0937      1.00000
      5       7.8866      0.00000
      6       9.4768      0.00000
      7       9.4768      0.00000
      8      13.3858      0.00000
      9      13.4173      0.00000

 k-point    23 :       0.2949    0.2949    0.2949
  band No.  band energies     occupation
      1      -5.0230      1.00000
      2       1.1889      1.00000
      3       5.0555      1.00000
      4       5.0555      1.00000
      5       7.8447      0.00000
      6       9.4740      0.00000
      7       9.4740      0.00000
      8      13.5089      0.00000
      9      13.5473      0.00000

 k-point    24 :       0.3077    0.3077    0.3077
  band No.  band energies     occupation
      1      -4.9296      1.00000
      2       0.9711      1.00000
      3       5.0194      1.00000
      4       5.0194      1.00000
      5       7.8050      0.00000
      6       9.4657      0.00000
      7       9.4657      0.00000
      8      13.6470      0.00000
      9      13.6538      0.00000

 k-point    25 :       0.3205    0.3205    0.3205
  band No.  band energies     occupation
      1      -4.8339      1.00000
      2       0.7584      1.00000
      3       4.9855      1.00000
      4       4.9855      1.00000
      5       7.7674      0.00000
      6       9.4530      0.00000
      7       9.4530      0.00000
      8      13.7225      0.00000
      9      13.7990      0.00000

 k-point    26 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation
      1      -4.7362      1.00000
      2       0.5502      1.00000
      3       4.9537      1.00000
      4       4.9537      1.00000
      5       7.7321      0.00000
      6       9.4370      0.00000
      7       9.4370      0.00000
      8      13.7406      0.00000
      9      13.9631      0.00000

 k-point    27 :       0.3462    0.3462    0.3462
  band No.  band energies     occupation
      1      -4.6368      1.00000
      2       0.3493      1.00000
      3       4.9243      1.00000
      4       4.9243      1.00000
      5       7.6992      0.00000
      6       9.4201      0.00000
      7       9.4201      0.00000
      8      13.7414      0.00000
      9      14.1459      0.00000

 k-point    28 :       0.3590    0.3590    0.3590
  band No.  band energies     occupation
      1      -4.5365      1.00000
      2       0.1553      1.00000
      3       4.8972      1.00000
      4       4.8972      1.00000
      5       7.6688      0.00000
      6       9.4002      0.00000
      7       9.4002      0.00000
      8      13.7253      0.00000
      9      14.3333      0.00000

 k-point    29 :       0.3718    0.3718    0.3718
  band No.  band energies     occupation
      1      -4.4359      1.00000
      2      -0.0310      1.00000
      3       4.8724      1.00000
      4       4.8724      1.00000
      5       7.6409      0.00000
      6       9.3797      0.00000
      7       9.3797      0.00000
      8      13.7013      0.00000
      9      14.5307      0.00000

 k-point    30 :       0.3846    0.3846    0.3846
  band No.  band energies     occupation
      1      -4.3359      1.00000
      2      -0.2087      1.00000
      3       4.8499      1.00000
      4       4.8499      1.00000
      5       7.6156      0.00000
      6       9.3592      0.00000
      7       9.3592      0.00000
      8      13.6731      0.00000
      9      14.7372      0.00000

 k-point    31 :       0.3974    0.3974    0.3974
  band No.  band energies     occupation
      1      -4.2377      1.00000
      2      -0.3766      1.00000
      3       4.8297      1.00000
      4       4.8297      1.00000
      5       7.5928      0.00000
      6       9.3394      0.00000
      7       9.3394      0.00000
      8      13.6438      0.00000
      9      14.9518      0.00000

 k-point    32 :       0.4103    0.4103    0.4103
  band No.  band energies     occupation
      1      -4.1427      1.00000
      2      -0.5332      1.00000
      3       4.8120      1.00000
      4       4.8120      1.00000
      5       7.5727      0.00000
      6       9.3208      0.00000
      7       9.3208      0.00000
      8      13.6152      0.00000
      9      15.1737      0.00000

 k-point    33 :       0.4231    0.4231    0.4231
  band No.  band energies     occupation
      1      -4.0525      1.00000
      2      -0.6768      1.00000
      3       4.7965      1.00000
      4       4.7965      1.00000
      5       7.5552      0.00000
      6       9.3038      0.00000
      7       9.3038      0.00000
      8      13.5888      0.00000
      9      15.4018      0.00000

 k-point    34 :       0.4359    0.4359    0.4359
  band No.  band energies     occupation
      1      -3.9694      1.00000
      2      -0.8054      1.00000
      3       4.7834      1.00000
      4       4.7834      1.00000
      5       7.5388      0.00000
      6       9.2889      0.00000
      7       9.2889      0.00000
      8      13.5653      0.00000
      9      15.6350      0.00000

 k-point    35 :       0.4487    0.4487    0.4487
  band No.  band energies     occupation
      1      -3.8956      1.00000
      2      -0.9162      1.00000
      3       4.7727      1.00000
      4       4.7727      1.00000
      5       7.5266      0.00000
      6       9.2762      0.00000
      7       9.2762      0.00000
      8      13.5454      0.00000
      9      15.8725      0.00000

 k-point    36 :       0.4615    0.4615    0.4615
  band No.  band energies     occupation
      1      -3.8340      1.00000
      2      -1.0067      1.00000
      3       4.7644      1.00000
      4       4.7644      1.00000
      5       7.5171      0.00000
      6       9.2662      0.00000
      7       9.2662      0.00000
      8      13.5296      0.00000
      9      16.1060      0.00000

 k-point    37 :       0.4744    0.4744    0.4744
  band No.  band energies     occupation
      1      -3.7873      1.00000
      2      -1.0741      1.00000
      3       4.7585      1.00000
      4       4.7585      1.00000
      5       7.5103      0.00000
      6       9.2589      0.00000
      7       9.2589      0.00000
      8      13.5182      0.00000
      9      16.3314      0.00000

 k-point    38 :       0.4872    0.4872    0.4872
  band No.  band energies     occupation
      1      -3.7576      1.00000
      2      -1.1155      1.00000
      3       4.7556      1.00000
      4       4.7556      1.00000
      5       7.5065      0.00000
      6       9.2552      0.00000
      7       9.2552      0.00000
      8      13.5116      0.00000
      9      16.5457      0.00000

 k-point    39 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation
      1      -3.7476      1.00000
      2      -1.1296      1.00000
      3       4.7544      1.00000
      4       4.7544      1.00000
      5       7.5052      0.00000
      6       9.2537      0.00000
      7       9.2537      0.00000
      8      13.5093      0.00000
      9      16.6330      0.00000

 k-point    40 :       0.5000    0.4919    0.5081
  band No.  band energies     occupation
      1      -3.7453      1.00000
      2      -1.1283      1.00000
      3       4.7317      1.00000
      4       4.7499      1.00000
      5       7.5261      0.00000
      6       9.2491      0.00000
      7       9.2629      0.00000
      8      13.5212      0.00000
      9      16.5735      0.00000

 k-point    41 :       0.5000    0.4839    0.5161
  band No.  band energies     occupation
      1      -3.7386      1.00000
      2      -1.1244      1.00000
      3       4.6653      1.00000
      4       4.7361      1.00000
      5       7.5859      0.00000
      6       9.2352      0.00000
      7       9.2908      0.00000
      8      13.5561      0.00000
      9      16.3371      0.00000

 k-point    42 :       0.5000    0.4758    0.5242
  band No.  band energies     occupation
      1      -3.7271      1.00000
      2      -1.1178      1.00000
      3       4.5626      1.00000
      4       4.7137      1.00000
      5       7.6774      0.00000
      6       9.2139      0.00000
      7       9.3388      0.00000
      8      13.6118      0.00000
      9      16.0865      0.00000

 k-point    43 :       0.5000    0.4677    0.5323
  band No.  band energies     occupation
      1      -3.7109      1.00000
      2      -1.1088      1.00000
      3       4.4310      1.00000
      4       4.6824      1.00000
      5       7.7911      0.00000
      6       9.1866      0.00000
      7       9.4087      0.00000
      8      13.6848      0.00000
      9      15.8220      0.00000

 k-point    44 :       0.5000    0.4597    0.5403
  band No.  band energies     occupation
      1      -3.6903      1.00000
      2      -1.0974      1.00000
      3       4.2778      1.00000
      4       4.6418      1.00000
      5       7.9170      0.00000
      6       9.1552      0.00000
      7       9.5024      0.00000
      8      13.7692      0.00000
      9      15.5665      0.00000

 k-point    45 :       0.5000    0.4516    0.5484
  band No.  band energies     occupation
      1      -3.6649      1.00000
      2      -1.0837      1.00000
      3       4.1099      1.00000
      4       4.5928      1.00000
      5       8.0467      0.00000
      6       9.1217      0.00000
      7       9.6225      0.00000
      8      13.8579      0.00000
      9      15.3134      0.00000

 k-point    46 :       0.5000    0.4435    0.5565
  band No.  band energies     occupation
      1      -3.6350      1.00000
      2      -1.0680      1.00000
      3       3.9321      1.00000
      4       4.5352      1.00000
      5       8.1742      0.00000
      6       9.0898      0.00000
      7       9.7712      0.00000
      8      13.9407      0.00000
      9      15.0626      0.00000

 k-point    47 :       0.5000    0.4355    0.5645
  band No.  band energies     occupation
      1      -3.6005      1.00000
      2      -1.0507      1.00000
      3       3.7482      1.00000
      4       4.4689      1.00000
      5       8.2949      0.00000
      6       9.0582      0.00000
      7       9.9445      0.00000
      8      14.0048      0.00000
      9      14.8142      0.00000

 k-point    48 :       0.5000    0.4274    0.5726
  band No.  band energies     occupation
      1      -3.5615      1.00000
      2      -1.0319      1.00000
      3       3.5621      1.00000
      4       4.3946      1.00000
      5       8.4076      0.00000
      6       9.0305      0.00000
      7      10.1461      0.00000
      8      14.0370      0.00000
      9      14.5698      0.00000

 k-point    49 :       0.5000    0.4194    0.5806
  band No.  band energies     occupation
      1      -3.5180      1.00000
      2      -1.0121      1.00000
      3       3.3758      1.00000
      4       4.3126      1.00000
      5       8.5123      0.00000
      6       9.0078      0.00000
      7      10.3709      0.00000
      8      14.0266      0.00000
      9      14.3285      0.00000

 k-point    50 :       0.5000    0.4113    0.5887
  band No.  band energies     occupation
      1      -3.4701      1.00000
      2      -0.9919      1.00000
      3       3.1917      1.00000
      4       4.2234      1.00000
      5       8.6109      0.00000
      6       8.9914      0.00000
      7      10.6169      0.00000
      8      13.9729      0.00000
      9      14.0922      0.00000

 k-point    51 :       0.5000    0.4032    0.5968
  band No.  band energies     occupation
      1      -3.4178      1.00000
      2      -0.9717      1.00000
      3       3.0113      1.00000
      4       4.1274      1.00000
      5       8.7048      0.00000
      6       8.9822      0.00000
      7      10.8805      0.00000
      8      13.8602      0.00000
      9      13.8811      0.00000

 k-point    52 :       0.5000    0.3952    0.6048
  band No.  band energies     occupation
      1      -3.3611      1.00000
      2      -0.9524      1.00000
      3       2.8359      1.00000
      4       4.0251      1.00000
      5       8.7952      0.00000
      6       8.9789      0.00000
      7      11.1588      0.00000
      8      13.6327      0.00000
      9      13.7605      0.00000

 k-point    53 :       0.5000    0.3871    0.6129
  band No.  band energies     occupation
      1      -3.3002      1.00000
      2      -0.9348      1.00000
      3       2.6677      1.00000
      4       3.9174      1.00000
      5       8.8846      0.00000
      6       8.9854      0.00000
      7      11.4492      0.00000
      8      13.4094      0.00000
      9      13.6199      0.00000

 k-point    54 :       0.5000    0.3790    0.6210
  band No.  band energies     occupation
      1      -3.2349      1.00000
      2      -0.9196      1.00000
      3       2.5083      1.00000
      4       3.8054      1.00000
      5       8.9739      0.00000
      6       9.0010      0.00000
      7      11.7523      0.00000
      8      13.1931      0.00000
      9      13.4662      0.00000

 k-point    55 :       0.5000    0.3710    0.6290
  band No.  band energies     occupation
      1      -3.1655      1.00000
      2      -0.9083      1.00000
      3       2.3588      1.00000
      4       3.6895      1.00000
      5       9.0241      0.00000
      6       9.0636      0.00000
      7      12.0617      0.00000
      8      12.9802      0.00000
      9      13.3039      0.00000

 k-point    56 :       0.5000    0.3629    0.6371
  band No.  band energies     occupation
      1      -3.0921      1.00000
      2      -0.9020      1.00000
      3       2.2209      1.00000
      4       3.5705      1.00000
      5       9.0554      0.00000
      6       9.1547      0.00000
      7      12.3774      0.00000
      8      12.7731      0.00000
      9      13.1364      0.00000

 k-point    57 :       0.5000    0.3548    0.6452
  band No.  band energies     occupation
      1      -3.0148      1.00000
      2      -0.9021      1.00000
      3       2.0962      1.00000
      4       3.4491      1.00000
      5       9.0947      0.00000
      6       9.2475      0.00000
      7      12.5587      0.00000
      8      12.7079      0.00000
      9      12.9659      0.00000

 k-point    58 :       0.5000    0.3468    0.6532
  band No.  band energies     occupation
      1      -2.9335      1.00000
      2      -0.9099      1.00000
      3       1.9866      1.00000
      4       3.3261      1.00000
      5       9.1423      0.00000
      6       9.3426      0.00000
      7      12.3658      0.00000
      8      12.7949      0.00000
      9      13.0312      0.00000

 k-point    59 :       0.5000    0.3387    0.6613
  band No.  band energies     occupation
      1      -2.8486      1.00000
      2      -0.9269      1.00000
      3       1.8931      1.00000
      4       3.2017      1.00000
      5       9.1967      0.00000
      6       9.4381      0.00000
      7      12.1728      0.00000
      8      12.6226      0.00000
      9      13.3607      0.00000

 k-point    60 :       0.5000    0.3306    0.6694
  band No.  band energies     occupation
      1      -2.7601      1.00000
      2      -0.9541      1.00000
      3       1.8171      1.00000
      4       3.0778      1.00000
      5       9.2589      0.00000
      6       9.5375      0.00000
      7      11.9868      0.00000
      8      12.4523      0.00000
      9      13.6913      0.00000

 k-point    61 :       0.5000    0.3226    0.6774
  band No.  band energies     occupation
      1      -2.6682      1.00000
      2      -0.9920      1.00000
      3       1.7597      1.00000
      4       2.9545      1.00000
      5       9.3299      0.00000
      6       9.6393      0.00000
      7      11.8073      0.00000
      8      12.2841      0.00000
      9      14.0294      0.00000

 k-point    62 :       0.5000    0.3145    0.6855
  band No.  band energies     occupation
      1      -2.5732      1.00000
      2      -1.0410      1.00000
      3       1.7209      1.00000
      4       2.8325      1.00000
      5       9.4062      0.00000
      6       9.7435      0.00000
      7      11.6345      0.00000
      8      12.1182      0.00000
      9      14.3636      0.00000

 k-point    63 :       0.5000    0.3065    0.6935
  band No.  band energies     occupation
      1      -2.4752      1.00000
      2      -1.1012      1.00000
      3       1.7004      1.00000
      4       2.7123      1.00000
      5       9.4881      0.00000
      6       9.8480      0.00000
      7      11.4685      0.00000
      8      11.9552      0.00000
      9      14.6941      0.00000

 k-point    64 :       0.5000    0.2984    0.7016
  band No.  band energies     occupation
      1      -2.3747      1.00000
      2      -1.1716      1.00000
      3       1.6980      1.00000
      4       2.5949      1.00000
      5       9.5766      0.00000
      6       9.9521      0.00000
      7      11.3128      0.00000
      8      11.7958      0.00000
      9      15.0198      0.00000

 k-point    65 :       0.5000    0.2903    0.7097
  band No.  band energies     occupation
      1      -2.2718      1.00000
      2      -1.2511      1.00000
      3       1.7124      1.00000
      4       2.4808      1.00000
      5       9.6704      0.00000
      6      10.0528      0.00000
      7      11.1695      0.00000
      8      11.6408      0.00000
      9      15.3376      0.00000

 k-point    66 :       0.5000    0.2823    0.7177
  band No.  band energies     occupation
      1      -2.1668      1.00000
      2      -1.3386      1.00000
      3       1.7423      1.00000
      4       2.3704      1.00000
      5       9.7685      0.00000
      6      10.1446      0.00000
      7      11.0443      0.00000
      8      11.4906      0.00000
      9      15.6428      0.00000

 k-point    67 :       0.5000    0.2742    0.7258
  band No.  band energies     occupation
      1      -2.0604      1.00000
      2      -1.4324      1.00000
      3       1.7862      1.00000
      4       2.2653      1.00000
      5       9.8712      0.00000
      6      10.2168      0.00000
      7      10.9492      0.00000
      8      11.3476      0.00000
      9      15.9339      0.00000

 k-point    68 :       0.5000    0.2661    0.7339
  band No.  band energies     occupation
      1      -1.9534      1.00000
      2      -1.5314      1.00000
      3       1.8425      1.00000
      4       2.1657      1.00000
      5       9.9739      0.00000
      6      10.2496      0.00000
      7      10.9016      0.00000
      8      11.2123      0.00000
      9      16.2032      0.00000

 k-point    69 :       0.5000    0.2581    0.7419
  band No.  band energies     occupation
      1      -1.8461      1.00000
      2      -1.6341      1.00000
      3       1.9098      1.00000
      4       2.0726      1.00000
      5      10.0739      0.00000
      6      10.2290      0.00000
      7      10.9166      0.00000
      8      11.0892      0.00000
      9      16.4473      0.00000

 k-point    70 :       0.5000    0.2500    0.7500
  band No.  band energies     occupation
      1      -1.7394      1.00000
      2      -1.7394      1.00000
      3       1.9869      1.00000
      4       1.9869      1.00000
      5      10.1637      0.00000
      6      10.1638      0.00000
      7      10.9859      0.00000
      8      10.9859      0.00000
      9      16.6583      0.00000

 k-point    71 :       0.5000    0.2386    0.7386
  band No.  band energies     occupation
      1      -1.7404      1.00000
      2      -1.7404      1.00000
      3       1.9912      1.00000
      4       1.9912      1.00000
      5      10.0810      0.00000
      6      10.0810      0.00000
      7      11.0732      0.00000
      8      11.0732      0.00000
      9      16.6581      0.00000

 k-point    72 :       0.5000    0.2273    0.7273
  band No.  band energies     occupation
      1      -1.7434      1.00000
      2      -1.7434      1.00000
      3       2.0040      1.00000
      4       2.0040      1.00000
      5       9.8930      0.00000
      6       9.8930      0.00000
      7      11.2746      0.00000
      8      11.2746      0.00000
      9      16.6576      0.00000

 k-point    73 :       0.5000    0.2159    0.7159
  band No.  band energies     occupation
      1      -1.7483      1.00000
      2      -1.7483      1.00000
      3       2.0252      1.00000
      4       2.0253      1.00000
      5       9.6670      0.00000
      6       9.6670      0.00000
      7      11.5231      0.00000
      8      11.5231      0.00000
      9      16.6568      0.00000

 k-point    74 :       0.5000    0.2045    0.7045
  band No.  band energies     occupation
      1      -1.7550      1.00000
      2      -1.7550      1.00000
      3       2.0545      1.00000
      4       2.0546      1.00000
      5       9.4286      0.00000
      6       9.4287      0.00000
      7      11.7920      0.00000
      8      11.7921      0.00000
      9      16.6540      0.00000

 k-point    75 :       0.5000    0.1932    0.6932
  band No.  band energies     occupation
      1      -1.7631      1.00000
      2      -1.7631      1.00000
      3       2.0920      1.00000
      4       2.0920      1.00000
      5       9.1896      0.00000
      6       9.1896      0.00000
      7      12.0757      0.00000
      8      12.0758      0.00000
      9      16.6528      0.00000

 k-point    76 :       0.5000    0.1818    0.6818
  band No.  band energies     occupation
      1      -1.7730      1.00000
      2      -1.7730      1.00000
      3       2.1363      1.00000
      4       2.1363      1.00000
      5       8.9506      0.00000
      6       8.9506      0.00000
      7      12.3631      0.00000
      8      12.3631      0.00000
      9      16.6514      0.00000

 k-point    77 :       0.5000    0.1705    0.6705
  band No.  band energies     occupation
      1      -1.7838      1.00000
      2      -1.7838      1.00000
      3       2.1877      1.00000
      4       2.1877      1.00000
      5       8.7159      0.00000
      6       8.7159      0.00000
      7      12.6566      0.00000
      8      12.6567      0.00000
      9      16.6501      0.00000

 k-point    78 :       0.5000    0.1591    0.6591
  band No.  band energies     occupation
      1      -1.7955      1.00000
      2      -1.7955      1.00000
      3       2.2452      1.00000
      4       2.2452      1.00000
      5       8.4866      0.00000
      6       8.4867      0.00000
      7      12.9540      0.00000
      8      12.9540      0.00000
      9      16.6489      0.00000

 k-point    79 :       0.5000    0.1477    0.6477
  band No.  band energies     occupation
      1      -1.8078      1.00000
      2      -1.8078      1.00000
      3       2.3081      1.00000
      4       2.3081      1.00000
      5       8.2639      0.00000
      6       8.2639      0.00000
      7      13.2541      0.00000
      8      13.2541      0.00000
      9      16.6481      0.00000

 k-point    80 :       0.5000    0.1364    0.6364
  band No.  band energies     occupation
      1      -1.8205      1.00000
      2      -1.8205      1.00000
      3       2.3757      1.00000
      4       2.3757      1.00000
      5       8.0487      0.00000
      6       8.0487      0.00000
      7      13.5547      0.00000
      8      13.5547      0.00000
      9      16.6476      0.00000

 k-point    81 :       0.5000    0.1250    0.6250
  band No.  band energies     occupation
      1      -1.8333      1.00000
      2      -1.8333      1.00000
      3       2.4470      1.00000
      4       2.4470      1.00000
      5       7.8424      0.00000
      6       7.8424      0.00000
      7      13.8583      0.00000
      8      13.8583      0.00000
      9      16.6547      0.00000

 k-point    82 :       0.5000    0.1136    0.6136
  band No.  band energies     occupation
      1      -1.8458      1.00000
      2      -1.8458      1.00000
      3       2.5209      1.00000
      4       2.5209      1.00000
      5       7.6453      0.00000
      6       7.6453      0.00000
      7      14.1604      0.00000
      8      14.1605      0.00000
      9      16.6568      0.00000

 k-point    83 :       0.5000    0.1023    0.6023
  band No.  band energies     occupation
      1      -1.8579      1.00000
      2      -1.8579      1.00000
      3       2.5961      1.00000
      4       2.5961      1.00000
      5       7.4590      0.00000
      6       7.4590      0.00000
      7      14.4605      0.00000
      8      14.4606      0.00000
      9      16.6610      0.00000

 k-point    84 :       0.5000    0.0909    0.5909
  band No.  band energies     occupation
      1      -1.8693      1.00000
      2      -1.8693      1.00000
      3       2.6713      1.00000
      4       2.6713      1.00000
      5       7.2848      0.00000
      6       7.2848      0.00000
      7      14.7564      0.00000
      8      14.7564      0.00000
      9      16.6683      0.00000

 k-point    85 :       0.5000    0.0795    0.5795
  band No.  band energies     occupation
      1      -1.8799      1.00000
      2      -1.8799      1.00000
      3       2.7448      1.00000
      4       2.7448      1.00000
      5       7.1241      0.00000
      6       7.1241      0.00000
      7      15.0448      0.00000
      8      15.0448      0.00000
      9      16.6804      0.00000

 k-point    86 :       0.5000    0.0682    0.5682
  band No.  band energies     occupation
      1      -1.8893      1.00000
      2      -1.8893      1.00000
      3       2.8154      1.00000
      4       2.8154      1.00000
      5       6.9803      0.00000
      6       6.9803      0.00000
      7      15.3241      0.00000
      8      15.3241      0.00000
      9      16.7092      0.00000

 k-point    87 :       0.5000    0.0568    0.5568
  band No.  band energies     occupation
      1      -1.8977      1.00000
      2      -1.8977      1.00000
      3       2.8800      1.00000
      4       2.8800      1.00000
      5       6.8522      0.00000
      6       6.8522      0.00000
      7      15.5794      0.00000
      8      15.5795      0.00000
      9      16.7409      0.00000

 k-point    88 :       0.5000    0.0455    0.5455
  band No.  band energies     occupation
      1      -1.9047      1.00000
      2      -1.9047      1.00000
      3       2.9370      1.00000
      4       2.9370      1.00000
      5       6.7434      0.00000
      6       6.7434      0.00000
      7      15.8035      0.00000
      8      15.8035      0.00000
      9      16.7906      0.00000

 k-point    89 :       0.5000    0.0341    0.5341
  band No.  band energies     occupation
      1      -1.9103      1.00000
      2      -1.9103      1.00000
      3       2.9842      1.00000
      4       2.9842      1.00000
      5       6.6558      0.00000
      6       6.6558      0.00000
      7      15.9810      0.00000
      8      15.9810      0.00000
      9      16.8626      0.00000

 k-point    90 :       0.5000    0.0227    0.5227
  band No.  band energies     occupation
      1      -1.9143      1.00000
      2      -1.9143      1.00000
      3       3.0197      1.00000
      4       3.0197      1.00000
      5       6.5916      0.00000
      6       6.5916      0.00000
      7      16.1028      0.00000
      8      16.1028      0.00000
      9      16.9511      0.00000

 k-point    91 :       0.5000    0.0114    0.5114
  band No.  band energies     occupation
      1      -1.9167      1.00000
      2      -1.9167      1.00000
      3       3.0420      1.00000
      4       3.0420      1.00000
      5       6.5526      0.00000
      6       6.5526      0.00000
      7      16.1723      0.00000
      8      16.1723      0.00000
      9      17.0347      0.00000

 k-point    92 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation
      1      -1.9175      1.00000
      2      -1.9175      1.00000
      3       3.0495      1.00000
      4       3.0495      1.00000
      5       6.5394      0.00000
      6       6.5394      0.00000
      7      16.1932      0.00000
      8      16.1932      0.00000
      9      17.0673      0.00000
 Fermi energy:         6.1886440055

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1420      1.00000
      2       5.9788      1.00000
      3       5.9788      1.00000
      4       5.9788      1.00000
      5       8.5027      0.00000
      6       8.5027      0.00000
      7       8.5027      0.00000
      8       9.4878      0.00000
      9      13.7425      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.8709      1.00000
      2       4.0160      1.00000
      3       5.6101      1.00000
      4       5.6101      1.00000
      5       8.4101      0.00000
      6       9.0393      0.00000
      7       9.0393      0.00000
      8      11.1074      0.00000
      9      13.1319      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.0880      1.00000
      2       1.3474      1.00000
      3       5.0825      1.00000
      4       5.0825      1.00000
      5       7.8744      0.00000
      6       9.4767      0.00000
      7       9.4767      0.00000
      8      13.4194      0.00000
      9      13.4600      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.0159      1.00000
      2      -0.7340      1.00000
      3       4.7906      1.00000
      4       4.7906      1.00000
      5       7.5470      0.00000
      6       9.2972      0.00000
      7       9.2972      0.00000
      8      13.5782      0.00000
      9      15.5013      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.7793      1.00000
      2       4.3567      1.00000
      3       4.9690      1.00000
      4       4.9690      1.00000
      5       7.7806      0.00000
      6       9.9514      0.00000
      7       9.9514      0.00000
      8      10.4621      0.00000
      9      12.4582      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.1600      1.00000
      2       2.1776      1.00000
      3       4.3819      1.00000
      4       4.4147      1.00000
      5       7.9806      0.00000
      6       9.9213      0.00000
      7      10.4505      0.00000
      8      10.7381      0.00000
      9      14.2672      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.1250      1.00000
      2      -0.0625      1.00000
      3       3.6771      1.00000
      4       4.2260      1.00000
      5       8.0482      0.00000
      6       9.7976      0.00000
      7      10.4842      0.00000
      8      11.7308      0.00000
      9      15.3369      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -3.5434      1.00000
      2      -0.9574      1.00000
      3       3.2489      1.00000
      4       4.4328      1.00000
      5       8.1650      0.00000
      6       9.6782      0.00000
      7      10.0679      0.00000
      8      14.1197      0.00000
      9      14.6679      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.5040      1.00000
      2       0.6359      1.00000
      3       3.2427      1.00000
      4       4.9636      1.00000
      5       8.6086      0.00000
      6       9.8401      0.00000
      7       9.8692      0.00000
      8      12.6349      0.00000
      9      12.6961      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.4260      1.00000
      2       2.8118      1.00000
      3       3.9353      1.00000
      4       5.5752      1.00000
      5       9.0523      0.00000
      6       9.2449      0.00000
      7       9.5055      0.00000
      8      11.6249      0.00000
      9      12.1287      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.7078      1.00000
      2       1.8049      1.00000
      3       3.7762      1.00000
      4       3.7762      1.00000
      5       6.7881      0.00000
      6       8.4668      0.00000
      7      12.4160      0.00000
      8      12.4160      0.00000
      9      14.9430      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.7847      1.00000
      2       0.2711      1.00000
      3       2.7554      1.00000
      4       3.5120      1.00000
      5       7.0687      0.00000
      6       8.5761      0.00000
      7      12.6569      0.00000
      8      12.7874      0.00000
      9      16.9779      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -2.8347      1.00000
      2      -0.9478      1.00000
      3       1.7688      1.00000
      4       3.6866      1.00000
      5       7.3078      0.00000
      6      10.8632      0.00000
      7      12.2617      0.00000
      8      12.3913      0.00000
      9      15.0717      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.5051      1.00000
      2      -0.1759      1.00000
      3       1.6864      1.00000
      4       4.2528      1.00000
      5       7.9459      0.00000
      6      11.4392      0.00000
      7      11.7578      0.00000
      8      12.6327      0.00000
      9      12.8285      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.9862      1.00000
      2      -0.7412      1.00000
      3       3.1311      1.00000
      4       3.1311      1.00000
      5       6.4072      0.00000
      6       6.9158      0.00000
      7      15.1114      0.00000
      8      15.1114      0.00000
      9      17.3761      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.0076      1.00000
      2      -1.7225      1.00000
      3       2.1850      1.00000
      4       3.1948      1.00000
      5       6.7074      0.00000
      6       8.0125      0.00000
      7      14.8702      0.00000
      8      15.3471      0.00000
      9      15.5002      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -4.3909      1.00000
      2       1.0427      1.00000
      3       2.7542      1.00000
      4       4.1333      1.00000
      5       8.4958      0.00000
      6       9.7311      0.00000
      7      10.1140      0.00000
      8      12.1535      0.00000
      9      14.2760      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -3.3183      1.00000
      2      -0.5345      1.00000
      3       2.1777      1.00000
      4       3.5719      1.00000
      5       8.9727      0.00000
      6       9.4149      0.00000
      7      11.4265      0.00000
      8      12.6056      0.00000
      9      14.3423      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.7717      1.00000
      2      -0.8235      1.00000
      3       2.2561      1.00000
      4       2.6775      1.00000
      5       8.0989      0.00000
      6       8.4542      0.00000
      7      12.1491      0.00000
      8      14.7110      0.00000
      9      15.1844      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.3154      1.00000
      2      -1.2326      1.00000
      3       1.5846      1.00000
      4       2.7734      1.00000
      5       8.6296      0.00000
      6      10.7501      0.00000
      7      11.6472      0.00000
      8      11.7598      0.00000
      9      15.1331      0.00000

 k-point    21 :       0.2692    0.2692    0.2692
  band No.  band energies     occupation
      1      -5.2012      1.00000
      2       1.6383      1.00000
      3       5.1339      1.00000
      4       5.1339      1.00000
      5       7.9308      0.00000
      6       9.4745      0.00000
      7       9.4745      0.00000
      8      13.2506      0.00000
      9      13.2805      0.00000

 k-point    22 :       0.2821    0.2821    0.2821
  band No.  band energies     occupation
      1      -5.1136      1.00000
      2       1.4114      1.00000
      3       5.0936      1.00000
      4       5.0936      1.00000
      5       7.8866      0.00000
      6       9.4769      0.00000
      7       9.4769      0.00000
      8      13.3858      0.00000
      9      13.4167      0.00000

 k-point    23 :       0.2949    0.2949    0.2949
  band No.  band energies     occupation
      1      -5.0230      1.00000
      2       1.1889      1.00000
      3       5.0555      1.00000
      4       5.0555      1.00000
      5       7.8447      0.00000
      6       9.4740      0.00000
      7       9.4740      0.00000
      8      13.5089      0.00000
      9      13.5523      0.00000

 k-point    24 :       0.3077    0.3077    0.3077
  band No.  band energies     occupation
      1      -4.9296      1.00000
      2       0.9711      1.00000
      3       5.0194      1.00000
      4       5.0194      1.00000
      5       7.8050      0.00000
      6       9.4657      0.00000
      7       9.4657      0.00000
      8      13.6470      0.00000
      9      13.6557      0.00000

 k-point    25 :       0.3205    0.3205    0.3205
  band No.  band energies     occupation
      1      -4.8339      1.00000
      2       0.7584      1.00000
      3       4.9855      1.00000
      4       4.9855      1.00000
      5       7.7674      0.00000
      6       9.4531      0.00000
      7       9.4531      0.00000
      8      13.7171      0.00000
      9      13.7990      0.00000

 k-point    26 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation
      1      -4.7362      1.00000
      2       0.5501      1.00000
      3       4.9537      1.00000
      4       4.9537      1.00000
      5       7.7321      0.00000
      6       9.4370      0.00000
      7       9.4370      0.00000
      8      13.7454      0.00000
      9      13.9632      0.00000

 k-point    27 :       0.3462    0.3462    0.3462
  band No.  band energies     occupation
      1      -4.6368      1.00000
      2       0.3493      1.00000
      3       4.9243      1.00000
      4       4.9243      1.00000
      5       7.6992      0.00000
      6       9.4201      0.00000
      7       9.4201      0.00000
      8      13.7407      0.00000
      9      14.1459      0.00000

 k-point    28 :       0.3590    0.3590    0.3590
  band No.  band energies     occupation
      1      -4.5365      1.00000
      2       0.1553      1.00000
      3       4.8972      1.00000
      4       4.8972      1.00000
      5       7.6688      0.00000
      6       9.4002      0.00000
      7       9.4002      0.00000
      8      13.7252      0.00000
      9      14.3334      0.00000

 k-point    29 :       0.3718    0.3718    0.3718
  band No.  band energies     occupation
      1      -4.4359      1.00000
      2      -0.0310      1.00000
      3       4.8724      1.00000
      4       4.8724      1.00000
      5       7.6409      0.00000
      6       9.3797      0.00000
      7       9.3797      0.00000
      8      13.7012      0.00000
      9      14.5308      0.00000

 k-point    30 :       0.3846    0.3846    0.3846
  band No.  band energies     occupation
      1      -4.3359      1.00000
      2      -0.2087      1.00000
      3       4.8499      1.00000
      4       4.8499      1.00000
      5       7.6155      0.00000
      6       9.3593      0.00000
      7       9.3593      0.00000
      8      13.6730      0.00000
      9      14.7371      0.00000

 k-point    31 :       0.3974    0.3974    0.3974
  band No.  band energies     occupation
      1      -4.2377      1.00000
      2      -0.3766      1.00000
      3       4.8297      1.00000
      4       4.8297      1.00000
      5       7.5928      0.00000
      6       9.3394      0.00000
      7       9.3394      0.00000
      8      13.6437      0.00000
      9      14.9517      0.00000

 k-point    32 :       0.4103    0.4103    0.4103
  band No.  band energies     occupation
      1      -4.1427      1.00000
      2      -0.5332      1.00000
      3       4.8119      1.00000
      4       4.8119      1.00000
      5       7.5726      0.00000
      6       9.3208      0.00000
      7       9.3208      0.00000
      8      13.6152      0.00000
      9      15.1737      0.00000

 k-point    33 :       0.4231    0.4231    0.4231
  band No.  band energies     occupation
      1      -4.0526      1.00000
      2      -0.6769      1.00000
      3       4.7965      1.00000
      4       4.7965      1.00000
      5       7.5552      0.00000
      6       9.3039      0.00000
      7       9.3039      0.00000
      8      13.5888      0.00000
      9      15.4018      0.00000

 k-point    34 :       0.4359    0.4359    0.4359
  band No.  band energies     occupation
      1      -3.9694      1.00000
      2      -0.8054      1.00000
      3       4.7834      1.00000
      4       4.7834      1.00000
      5       7.5388      0.00000
      6       9.2889      0.00000
      7       9.2889      0.00000
      8      13.5652      0.00000
      9      15.6349      0.00000

 k-point    35 :       0.4487    0.4487    0.4487
  band No.  band energies     occupation
      1      -3.8956      1.00000
      2      -0.9163      1.00000
      3       4.7727      1.00000
      4       4.7727      1.00000
      5       7.5266      0.00000
      6       9.2763      0.00000
      7       9.2763      0.00000
      8      13.5454      0.00000
      9      15.8716      0.00000

 k-point    36 :       0.4615    0.4615    0.4615
  band No.  band energies     occupation
      1      -3.8340      1.00000
      2      -1.0068      1.00000
      3       4.7644      1.00000
      4       4.7644      1.00000
      5       7.5171      0.00000
      6       9.2662      0.00000
      7       9.2662      0.00000
      8      13.5296      0.00000
      9      16.1061      0.00000

 k-point    37 :       0.4744    0.4744    0.4744
  band No.  band energies     occupation
      1      -3.7873      1.00000
      2      -1.0741      1.00000
      3       4.7584      1.00000
      4       4.7584      1.00000
      5       7.5103      0.00000
      6       9.2590      0.00000
      7       9.2590      0.00000
      8      13.5181      0.00000
      9      16.3314      0.00000

 k-point    38 :       0.4872    0.4872    0.4872
  band No.  band energies     occupation
      1      -3.7576      1.00000
      2      -1.1155      1.00000
      3       4.7555      1.00000
      4       4.7555      1.00000
      5       7.5065      0.00000
      6       9.2553      0.00000
      7       9.2553      0.00000
      8      13.5115      0.00000
      9      16.5459      0.00000

 k-point    39 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation
      1      -3.7477      1.00000
      2      -1.1296      1.00000
      3       4.7543      1.00000
      4       4.7543      1.00000
      5       7.5052      0.00000
      6       9.2538      0.00000
      7       9.2538      0.00000
      8      13.5092      0.00000
      9      16.6331      0.00000

 k-point    40 :       0.5000    0.4919    0.5081
  band No.  band energies     occupation
      1      -3.7454      1.00000
      2      -1.1283      1.00000
      3       4.7316      1.00000
      4       4.7498      1.00000
      5       7.5261      0.00000
      6       9.2492      0.00000
      7       9.2630      0.00000
      8      13.5211      0.00000
      9      16.5608      0.00000

 k-point    41 :       0.5000    0.4839    0.5161
  band No.  band energies     occupation
      1      -3.7386      1.00000
      2      -1.1244      1.00000
      3       4.6653      1.00000
      4       4.7361      1.00000
      5       7.5859      0.00000
      6       9.2353      0.00000
      7       9.2908      0.00000
      8      13.5560      0.00000
      9      16.3149      0.00000

 k-point    42 :       0.5000    0.4758    0.5242
  band No.  band energies     occupation
      1      -3.7272      1.00000
      2      -1.1178      1.00000
      3       4.5626      1.00000
      4       4.7137      1.00000
      5       7.6774      0.00000
      6       9.2140      0.00000
      7       9.3389      0.00000
      8      13.6117      0.00000
      9      16.0720      0.00000

 k-point    43 :       0.5000    0.4677    0.5323
  band No.  band energies     occupation
      1      -3.7110      1.00000
      2      -1.1088      1.00000
      3       4.4310      1.00000
      4       4.6824      1.00000
      5       7.7910      0.00000
      6       9.1867      0.00000
      7       9.4088      0.00000
      8      13.6848      0.00000
      9      15.8313      0.00000

 k-point    44 :       0.5000    0.4597    0.5403
  band No.  band energies     occupation
      1      -3.6903      1.00000
      2      -1.0974      1.00000
      3       4.2778      1.00000
      4       4.6418      1.00000
      5       7.9169      0.00000
      6       9.1552      0.00000
      7       9.5024      0.00000
      8      13.7691      0.00000
      9      15.5668      0.00000

 k-point    45 :       0.5000    0.4516    0.5484
  band No.  band energies     occupation
      1      -3.6650      1.00000
      2      -1.0837      1.00000
      3       4.1098      1.00000
      4       4.5928      1.00000
      5       8.0467      0.00000
      6       9.1218      0.00000
      7       9.6226      0.00000
      8      13.8578      0.00000
      9      15.3136      0.00000

 k-point    46 :       0.5000    0.4435    0.5565
  band No.  band energies     occupation
      1      -3.6350      1.00000
      2      -1.0680      1.00000
      3       3.9321      1.00000
      4       4.5351      1.00000
      5       8.1742      0.00000
      6       9.0899      0.00000
      7       9.7712      0.00000
      8      13.9407      0.00000
      9      15.0627      0.00000

 k-point    47 :       0.5000    0.4355    0.5645
  band No.  band energies     occupation
      1      -3.6005      1.00000
      2      -1.0507      1.00000
      3       3.7481      1.00000
      4       4.4689      1.00000
      5       8.2949      0.00000
      6       9.0582      0.00000
      7       9.9445      0.00000
      8      14.0048      0.00000
      9      14.8142      0.00000

 k-point    48 :       0.5000    0.4274    0.5726
  band No.  band energies     occupation
      1      -3.5615      1.00000
      2      -1.0319      1.00000
      3       3.5621      1.00000
      4       4.3946      1.00000
      5       8.4076      0.00000
      6       9.0305      0.00000
      7      10.1461      0.00000
      8      14.0369      0.00000
      9      14.5698      0.00000

 k-point    49 :       0.5000    0.4194    0.5806
  band No.  band energies     occupation
      1      -3.5181      1.00000
      2      -1.0121      1.00000
      3       3.3758      1.00000
      4       4.3126      1.00000
      5       8.5123      0.00000
      6       9.0078      0.00000
      7      10.3709      0.00000
      8      14.0266      0.00000
      9      14.3285      0.00000

 k-point    50 :       0.5000    0.4113    0.5887
  band No.  band energies     occupation
      1      -3.4701      1.00000
      2      -0.9919      1.00000
      3       3.1916      1.00000
      4       4.2233      1.00000
      5       8.6109      0.00000
      6       8.9915      0.00000
      7      10.6169      0.00000
      8      13.9729      0.00000
      9      14.0921      0.00000

 k-point    51 :       0.5000    0.4032    0.5968
  band No.  band energies     occupation
      1      -3.4178      1.00000
      2      -0.9717      1.00000
      3       3.0112      1.00000
      4       4.1274      1.00000
      5       8.7048      0.00000
      6       8.9822      0.00000
      7      10.8805      0.00000
      8      13.8602      0.00000
      9      13.8811      0.00000

 k-point    52 :       0.5000    0.3952    0.6048
  band No.  band energies     occupation
      1      -3.3611      1.00000
      2      -0.9525      1.00000
      3       2.8359      1.00000
      4       4.0251      1.00000
      5       8.7952      0.00000
      6       8.9789      0.00000
      7      11.1588      0.00000
      8      13.6327      0.00000
      9      13.7605      0.00000

 k-point    53 :       0.5000    0.3871    0.6129
  band No.  band energies     occupation
      1      -3.3002      1.00000
      2      -0.9348      1.00000
      3       2.6677      1.00000
      4       3.9174      1.00000
      5       8.8846      0.00000
      6       8.9854      0.00000
      7      11.4492      0.00000
      8      13.4094      0.00000
      9      13.6199      0.00000

 k-point    54 :       0.5000    0.3790    0.6210
  band No.  band energies     occupation
      1      -3.2349      1.00000
      2      -0.9196      1.00000
      3       2.5083      1.00000
      4       3.8054      1.00000
      5       8.9739      0.00000
      6       9.0010      0.00000
      7      11.7523      0.00000
      8      13.1931      0.00000
      9      13.4662      0.00000

 k-point    55 :       0.5000    0.3710    0.6290
  band No.  band energies     occupation
      1      -3.1656      1.00000
      2      -0.9083      1.00000
      3       2.3588      1.00000
      4       3.6895      1.00000
      5       9.0241      0.00000
      6       9.0636      0.00000
      7      12.0617      0.00000
      8      12.9802      0.00000
      9      13.3039      0.00000

 k-point    56 :       0.5000    0.3629    0.6371
  band No.  band energies     occupation
      1      -3.0922      1.00000
      2      -0.9020      1.00000
      3       2.2209      1.00000
      4       3.5705      1.00000
      5       9.0554      0.00000
      6       9.1547      0.00000
      7      12.3774      0.00000
      8      12.7731      0.00000
      9      13.1365      0.00000

 k-point    57 :       0.5000    0.3548    0.6452
  band No.  band energies     occupation
      1      -3.0148      1.00000
      2      -0.9021      1.00000
      3       2.0962      1.00000
      4       3.4490      1.00000
      5       9.0947      0.00000
      6       9.2475      0.00000
      7      12.5586      0.00000
      8      12.7079      0.00000
      9      12.9659      0.00000

 k-point    58 :       0.5000    0.3468    0.6532
  band No.  band energies     occupation
      1      -2.9335      1.00000
      2      -0.9099      1.00000
      3       1.9866      1.00000
      4       3.3261      1.00000
      5       9.1423      0.00000
      6       9.3426      0.00000
      7      12.3658      0.00000
      8      12.7949      0.00000
      9      13.0312      0.00000

 k-point    59 :       0.5000    0.3387    0.6613
  band No.  band energies     occupation
      1      -2.8486      1.00000
      2      -0.9269      1.00000
      3       1.8931      1.00000
      4       3.2017      1.00000
      5       9.1966      0.00000
      6       9.4381      0.00000
      7      12.1728      0.00000
      8      12.6226      0.00000
      9      13.3607      0.00000

 k-point    60 :       0.5000    0.3306    0.6694
  band No.  band energies     occupation
      1      -2.7601      1.00000
      2      -0.9541      1.00000
      3       1.8171      1.00000
      4       3.0778      1.00000
      5       9.2588      0.00000
      6       9.5375      0.00000
      7      11.9868      0.00000
      8      12.4524      0.00000
      9      13.6913      0.00000

 k-point    61 :       0.5000    0.3226    0.6774
  band No.  band energies     occupation
      1      -2.6683      1.00000
      2      -0.9920      1.00000
      3       1.7596      1.00000
      4       2.9545      1.00000
      5       9.3299      0.00000
      6       9.6393      0.00000
      7      11.8073      0.00000
      8      12.2841      0.00000
      9      14.0294      0.00000

 k-point    62 :       0.5000    0.3145    0.6855
  band No.  band energies     occupation
      1      -2.5732      1.00000
      2      -1.0411      1.00000
      3       1.7208      1.00000
      4       2.8325      1.00000
      5       9.4061      0.00000
      6       9.7435      0.00000
      7      11.6345      0.00000
      8      12.1182      0.00000
      9      14.3636      0.00000

 k-point    63 :       0.5000    0.3065    0.6935
  band No.  band energies     occupation
      1      -2.4753      1.00000
      2      -1.1013      1.00000
      3       1.7004      1.00000
      4       2.7123      1.00000
      5       9.4881      0.00000
      6       9.8480      0.00000
      7      11.4685      0.00000
      8      11.9552      0.00000
      9      14.6941      0.00000

 k-point    64 :       0.5000    0.2984    0.7016
  band No.  band energies     occupation
      1      -2.3747      1.00000
      2      -1.1716      1.00000
      3       1.6980      1.00000
      4       2.5949      1.00000
      5       9.5765      0.00000
      6       9.9521      0.00000
      7      11.3128      0.00000
      8      11.7959      0.00000
      9      15.0198      0.00000

 k-point    65 :       0.5000    0.2903    0.7097
  band No.  band energies     occupation
      1      -2.2718      1.00000
      2      -1.2512      1.00000
      3       1.7124      1.00000
      4       2.4808      1.00000
      5       9.6703      0.00000
      6      10.0528      0.00000
      7      11.1695      0.00000
      8      11.6408      0.00000
      9      15.3376      0.00000

 k-point    66 :       0.5000    0.2823    0.7177
  band No.  band energies     occupation
      1      -2.1669      1.00000
      2      -1.3386      1.00000
      3       1.7423      1.00000
      4       2.3704      1.00000
      5       9.7685      0.00000
      6      10.1446      0.00000
      7      11.0443      0.00000
      8      11.4907      0.00000
      9      15.6428      0.00000

 k-point    67 :       0.5000    0.2742    0.7258
  band No.  band energies     occupation
      1      -2.0605      1.00000
      2      -1.4325      1.00000
      3       1.7862      1.00000
      4       2.2653      1.00000
      5       9.8711      0.00000
      6      10.2168      0.00000
      7      10.9492      0.00000
      8      11.3476      0.00000
      9      15.9339      0.00000

 k-point    68 :       0.5000    0.2661    0.7339
  band No.  band energies     occupation
      1      -1.9534      1.00000
      2      -1.5314      1.00000
      3       1.8425      1.00000
      4       2.1657      1.00000
      5       9.9738      0.00000
      6      10.2495      0.00000
      7      10.9016      0.00000
      8      11.2123      0.00000
      9      16.2032      0.00000

 k-point    69 :       0.5000    0.2581    0.7419
  band No.  band energies     occupation
      1      -1.8461      1.00000
      2      -1.6341      1.00000
      3       1.9098      1.00000
      4       2.0725      1.00000
      5      10.0739      0.00000
      6      10.2290      0.00000
      7      10.9167      0.00000
      8      11.0893      0.00000
      9      16.4476      0.00000

 k-point    70 :       0.5000    0.2500    0.7500
  band No.  band energies     occupation
      1      -1.7394      1.00000
      2      -1.7394      1.00000
      3       1.9869      1.00000
      4       1.9869      1.00000
      5      10.1637      0.00000
      6      10.1637      0.00000
      7      10.9859      0.00000
      8      10.9859      0.00000
      9      16.6583      0.00000

 k-point    71 :       0.5000    0.2386    0.7386
  band No.  band energies     occupation
      1      -1.7404      1.00000
      2      -1.7404      1.00000
      3       1.9912      1.00000
      4       1.9912      1.00000
      5      10.0809      0.00000
      6      10.0810      0.00000
      7      11.0732      0.00000
      8      11.0732      0.00000
      9      16.6581      0.00000

 k-point    72 :       0.5000    0.2273    0.7273
  band No.  band energies     occupation
      1      -1.7434      1.00000
      2      -1.7434      1.00000
      3       2.0040      1.00000
      4       2.0040      1.00000
      5       9.8930      0.00000
      6       9.8930      0.00000
      7      11.2746      0.00000
      8      11.2747      0.00000
      9      16.6576      0.00000

 k-point    73 :       0.5000    0.2159    0.7159
  band No.  band energies     occupation
      1      -1.7483      1.00000
      2      -1.7483      1.00000
      3       2.0252      1.00000
      4       2.0252      1.00000
      5       9.6670      0.00000
      6       9.6670      0.00000
      7      11.5231      0.00000
      8      11.5232      0.00000
      9      16.6568      0.00000

 k-point    74 :       0.5000    0.2045    0.7045
  band No.  band energies     occupation
      1      -1.7550      1.00000
      2      -1.7550      1.00000
      3       2.0545      1.00000
      4       2.0545      1.00000
      5       9.4286      0.00000
      6       9.4287      0.00000
      7      11.7921      0.00000
      8      11.7921      0.00000
      9      16.6539      0.00000

 k-point    75 :       0.5000    0.1932    0.6932
  band No.  band energies     occupation
      1      -1.7631      1.00000
      2      -1.7631      1.00000
      3       2.0920      1.00000
      4       2.0920      1.00000
      5       9.1896      0.00000
      6       9.1896      0.00000
      7      12.0757      0.00000
      8      12.0758      0.00000
      9      16.6528      0.00000

 k-point    76 :       0.5000    0.1818    0.6818
  band No.  band energies     occupation
      1      -1.7730      1.00000
      2      -1.7730      1.00000
      3       2.1363      1.00000
      4       2.1363      1.00000
      5       8.9506      0.00000
      6       8.9506      0.00000
      7      12.3631      0.00000
      8      12.3631      0.00000
      9      16.6514      0.00000

 k-point    77 :       0.5000    0.1705    0.6705
  band No.  band energies     occupation
      1      -1.7838      1.00000
      2      -1.7838      1.00000
      3       2.1876      1.00000
      4       2.1877      1.00000
      5       8.7159      0.00000
      6       8.7159      0.00000
      7      12.6566      0.00000
      8      12.6567      0.00000
      9      16.6501      0.00000

 k-point    78 :       0.5000    0.1591    0.6591
  band No.  band energies     occupation
      1      -1.7955      1.00000
      2      -1.7955      1.00000
      3       2.2451      1.00000
      4       2.2452      1.00000
      5       8.4866      0.00000
      6       8.4867      0.00000
      7      12.9540      0.00000
      8      12.9540      0.00000
      9      16.6489      0.00000

 k-point    79 :       0.5000    0.1477    0.6477
  band No.  band energies     occupation
      1      -1.8079      1.00000
      2      -1.8079      1.00000
      3       2.3081      1.00000
      4       2.3081      1.00000
      5       8.2639      0.00000
      6       8.2639      0.00000
      7      13.2541      0.00000
      8      13.2541      0.00000
      9      16.6481      0.00000

 k-point    80 :       0.5000    0.1364    0.6364
  band No.  band energies     occupation
      1      -1.8206      1.00000
      2      -1.8206      1.00000
      3       2.3757      1.00000
      4       2.3757      1.00000
      5       8.0487      0.00000
      6       8.0487      0.00000
      7      13.5547      0.00000
      8      13.5547      0.00000
      9      16.6475      0.00000

 k-point    81 :       0.5000    0.1250    0.6250
  band No.  band energies     occupation
      1      -1.8333      1.00000
      2      -1.8333      1.00000
      3       2.4470      1.00000
      4       2.4470      1.00000
      5       7.8424      0.00000
      6       7.8424      0.00000
      7      13.8583      0.00000
      8      13.8583      0.00000
      9      16.6547      0.00000

 k-point    82 :       0.5000    0.1136    0.6136
  band No.  band energies     occupation
      1      -1.8458      1.00000
      2      -1.8458      1.00000
      3       2.5209      1.00000
      4       2.5209      1.00000
      5       7.6453      0.00000
      6       7.6453      0.00000
      7      14.1604      0.00000
      8      14.1605      0.00000
      9      16.6568      0.00000

 k-point    83 :       0.5000    0.1023    0.6023
  band No.  band energies     occupation
      1      -1.8579      1.00000
      2      -1.8579      1.00000
      3       2.5961      1.00000
      4       2.5961      1.00000
      5       7.4590      0.00000
      6       7.4590      0.00000
      7      14.4605      0.00000
      8      14.4606      0.00000
      9      16.6610      0.00000

 k-point    84 :       0.5000    0.0909    0.5909
  band No.  band energies     occupation
      1      -1.8694      1.00000
      2      -1.8694      1.00000
      3       2.6712      1.00000
      4       2.6713      1.00000
      5       7.2848      0.00000
      6       7.2848      0.00000
      7      14.7564      0.00000
      8      14.7564      0.00000
      9      16.6683      0.00000

 k-point    85 :       0.5000    0.0795    0.5795
  band No.  band energies     occupation
      1      -1.8800      1.00000
      2      -1.8800      1.00000
      3       2.7447      1.00000
      4       2.7448      1.00000
      5       7.1241      0.00000
      6       7.1241      0.00000
      7      15.0448      0.00000
      8      15.0448      0.00000
      9      16.6804      0.00000

 k-point    86 :       0.5000    0.0682    0.5682
  band No.  band energies     occupation
      1      -1.8894      1.00000
      2      -1.8894      1.00000
      3       2.8154      1.00000
      4       2.8154      1.00000
      5       6.9803      0.00000
      6       6.9803      0.00000
      7      15.3241      0.00000
      8      15.3241      0.00000
      9      16.7092      0.00000

 k-point    87 :       0.5000    0.0568    0.5568
  band No.  band energies     occupation
      1      -1.8977      1.00000
      2      -1.8977      1.00000
      3       2.8800      1.00000
      4       2.8800      1.00000
      5       6.8522      0.00000
      6       6.8522      0.00000
      7      15.5794      0.00000
      8      15.5795      0.00000
      9      16.7408      0.00000

 k-point    88 :       0.5000    0.0455    0.5455
  band No.  band energies     occupation
      1      -1.9047      1.00000
      2      -1.9047      1.00000
      3       2.9370      1.00000
      4       2.9370      1.00000
      5       6.7434      0.00000
      6       6.7434      0.00000
      7      15.8035      0.00000
      8      15.8036      0.00000
      9      16.7906      0.00000

 k-point    89 :       0.5000    0.0341    0.5341
  band No.  band energies     occupation
      1      -1.9103      1.00000
      2      -1.9103      1.00000
      3       2.9842      1.00000
      4       2.9842      1.00000
      5       6.6558      0.00000
      6       6.6558      0.00000
      7      15.9810      0.00000
      8      15.9810      0.00000
      9      16.8626      0.00000

 k-point    90 :       0.5000    0.0227    0.5227
  band No.  band energies     occupation
      1      -1.9143      1.00000
      2      -1.9143      1.00000
      3       3.0197      1.00000
      4       3.0197      1.00000
      5       6.5916      0.00000
      6       6.5916      0.00000
      7      16.1028      0.00000
      8      16.1028      0.00000
      9      16.9511      0.00000

 k-point    91 :       0.5000    0.0114    0.5114
  band No.  band energies     occupation
      1      -1.9167      1.00000
      2      -1.9167      1.00000
      3       3.0420      1.00000
      4       3.0420      1.00000
      5       6.5526      0.00000
      6       6.5527      0.00000
      7      16.1723      0.00000
      8      16.1723      0.00000
      9      17.0347      0.00000

 k-point    92 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation
      1      -1.9176      1.00000
      2      -1.9176      1.00000
      3       3.0495      1.00000
      4       3.0495      1.00000
      5       6.5394      0.00000
      6       6.5394      0.00000
      7      16.1932      0.00000
      8      16.1933      0.00000
      9      17.0673      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

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 18.384  25.647  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.647  35.784  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.175  -0.000  -0.000   7.778  -0.000  -0.000
 -0.000  -0.000  -0.000   4.175  -0.000  -0.000   7.778  -0.000
 -0.000  -0.000  -0.000  -0.000   4.175  -0.000  -0.000   7.778
 -0.000  -0.000   7.778  -0.000  -0.000  14.502  -0.000  -0.000
 -0.000  -0.000  -0.000   7.778  -0.000  -0.000  14.502  -0.000
 -0.000  -0.000  -0.000  -0.000   7.778  -0.000  -0.000  14.502
 pseudopotential strength for first ion, spin component:           2
 18.384  25.647  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.647  35.784  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.175  -0.000  -0.000   7.778  -0.000  -0.000
 -0.000  -0.000  -0.000   4.175  -0.000  -0.000   7.778  -0.000
 -0.000  -0.000  -0.000  -0.000   4.175  -0.000  -0.000   7.778
 -0.000  -0.000   7.778  -0.000  -0.000  14.502  -0.000  -0.000
 -0.000  -0.000  -0.000   7.778  -0.000  -0.000  14.502  -0.000
 -0.000  -0.000  -0.000  -0.000   7.778  -0.000  -0.000  14.502
 total augmentation occupancy for first ion, spin component:           1
  6.441  -2.556   0.000   0.000  -0.000   0.000   0.000  -0.000
 -2.556   1.118  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   3.363  -0.000   0.000  -0.815  -0.000  -0.000
  0.000   0.000   0.000   3.363  -0.000  -0.000  -0.815   0.000
 -0.000   0.000   0.000   0.000   3.363  -0.000   0.000  -0.815
  0.000   0.000  -0.815   0.000   0.000   0.206   0.000  -0.000
  0.000  -0.000  -0.000  -0.815   0.000   0.000   0.206   0.000
 -0.000  -0.000   0.000  -0.000  -0.815   0.000   0.000   0.206
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000


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


    CHARGE:  cpu time      0.0091: real time      0.0084
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.0649: real time      0.0602
    STRESS:  cpu time      0.1383: real time      0.1283
    FORCOR:  cpu time      0.0192: real time      0.0178
    FORHAR:  cpu time      0.0013: real time      0.0012
    MIXING:  cpu time      0.0004: real time      0.0004
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.42053     3.42053     3.42053
  Ewald     -76.61114   -76.61114   -76.61114     0.00000     0.00000     0.00000
  Hartree     4.81033     4.81033     4.81033    -0.00000    -0.00000    -0.00000
  E(xc)     -25.67255   -25.67255   -25.67255     0.00001     0.00001     0.00001
  Local     -28.93446   -28.93446   -28.93446     0.00005     0.00005     0.00005
  n-local    79.30959    80.29568    74.56028     2.38965    -1.21192     0.67057
  augment   -11.48164   -11.48164   -11.48164    -0.00004    -0.00004    -0.00004
  Kinetic    58.80316    56.31470    55.43974     3.52506    -0.72933     0.94163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.43878     0.43878     0.43878    -0.00000    -0.00000     0.00000
  in kB      17.85816    17.85816    17.85816    -0.00000    -0.00000     0.00000
  external pressure =       17.86 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       39.37
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.700000000  2.700000000    -0.185185185  0.185185185  0.185185185
     2.700000000  0.000000000  2.700000000     0.185185185 -0.185185185  0.185185185
     2.700000000  2.700000000  0.000000000     0.185185185  0.185185185 -0.185185185

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E-05 0.244E-05 0.234E-05   -.107E-13 -.764E-14 -.747E-14   0.146E-15 0.125E-15 0.108E-15   0.156E-07 0.156E-07 0.156E-07
   -.244E-05 -.244E-05 -.234E-05   0.106E-13 0.783E-14 0.792E-14   -.125E-15 -.104E-15 -.121E-15   -.156E-07 -.156E-07 -.156E-07
 -----------------------------------------------------------------------------------------------
   0.109E-12 0.320E-13 -.139E-13   -.148E-15 0.194E-15 0.449E-15   0.208E-16 0.208E-16 -.139E-16   0.273E-15 0.119E-14 0.373E-15


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.70000      2.70000      2.70000         0.000000      0.000000      0.000000
      4.05000      4.05000      4.05000        -0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.45864342 eV

  energy  without entropy=      -11.45864342  energy(sigma->0) =      -11.45864342



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


    POTLOK:  cpu time      0.2779: real time      0.2578


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


 stress matrix after NEB project (eV)
      0.43878     -0.00000      0.00000
     -0.00000      0.43878     -0.00000
      0.00000     -0.00000      0.43878
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.759990    0.438781
     LOOP+:  cpu time     15.4407: real time     16.4729
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    46292. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2166. kBytes
   fftplans  :       1184. kBytes
   grid      :       2809. kBytes
   one-center:         12. kBytes
   wavefun   :      10121. kBytes



 General timing and accounting informations for this job:
 ========================================================

                  Total CPU time used (sec):       15.793
                            User time (sec):       15.658
                          System time (sec):        0.135
                         Elapsed time (sec):       17.040

                   Maximum memory used (kb):      100904.
                   Average memory used (kb):          N/A

                          Minor page faults:        13503
                          Major page faults:            4
                 Voluntary context switches:         1107
