 vasp.6.4.1 05Apr23 (build Oct 13 2024 10:31:27) complex
 executed on             LinuxGNU date 2024.11.15  00:15:33
 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 = 1
   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
 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 2.35   2 2.35   2 2.35   2 2.35
   2  0.750  0.750  0.750-   1 2.35   1 2.35   1 2.35   1 2.35

  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4328000800

  Lattice vectors:

 A1 = (   0.0000000000,   2.7164000400,   2.7164000400)
 A2 = (   2.7164000400,   0.0000000000,   2.7164000400)
 A3 = (   2.7164000400,   2.7164000400,   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 .


 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 :      40.0877

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.716400040  2.716400040    -0.184067145  0.184067145  0.184067145
     2.716400040  0.000000000  2.716400040     0.184067145 -0.184067145  0.184067145
     2.716400040  2.716400040  0.000000000     0.184067145  0.184067145 -0.184067145

  length of vectors
     3.841569777  3.841569777  3.841569777     0.318813647  0.318813647  0.318813647

  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    120 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
  0.070312  0.070312  0.140625      0.000000
  0.062500  0.062500  0.125000      0.000000
  0.054688  0.054688  0.109375      0.000000
  0.046875  0.046875  0.093750      0.000000
  0.039062  0.039062  0.078125      0.000000
  0.031250  0.031250  0.062500      0.000000
  0.023438  0.023438  0.046875      0.000000
  0.015625  0.015625  0.031250      0.000000
  0.007812  0.007812  0.015625      0.000000
  0.000000  0.000000  0.000000      0.000000
  0.012821  0.012821  0.012821      0.000000
  0.025641  0.025641  0.025641      0.000000
  0.038462  0.038462  0.038462      0.000000
  0.051282  0.051282  0.051282      0.000000
  0.064103  0.064103  0.064103      0.000000
  0.076923  0.076923  0.076923      0.000000
  0.089744  0.089744  0.089744      0.000000
  0.102564  0.102564  0.102564      0.000000
  0.115385  0.115385  0.115385      0.000000
  0.128205  0.128205  0.128205      0.000000
  0.141026  0.141026  0.141026      0.000000
  0.153846  0.153846  0.153846      0.000000
  0.166667  0.166667  0.166667      0.000000
  0.179487  0.179487  0.179487      0.000000
  0.192308  0.192308  0.192308      0.000000
  0.205128  0.205128  0.205128      0.000000
  0.217949  0.217949  0.217949      0.000000
  0.230769  0.230769  0.230769      0.000000
  0.243590  0.243590  0.243590      0.000000
  0.256410  0.256410  0.256410      0.000000
  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

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.002915
 -0.026295  0.026295  0.026295      0.023324
 -0.052591  0.052591  0.052591      0.023324
 -0.078886  0.078886  0.078886      0.023324
  0.000000  0.000000  0.052591      0.017493
 -0.026295  0.026295  0.078886      0.069971
 -0.052591  0.052591  0.105181      0.069971
  0.105181 -0.105181 -0.052591      0.069971
  0.078886 -0.078886 -0.026295      0.069971
  0.052591 -0.052591  0.000000      0.034985
  0.000000  0.000000  0.105181      0.017493
 -0.026295  0.026295  0.131477      0.069971
  0.131477 -0.131477 -0.026295      0.069971
  0.105181 -0.105181  0.000000      0.034985
  0.000000  0.000000  0.157772      0.017493
  0.157772 -0.157772  0.000000      0.034985
 -0.000000  0.052591  0.105181      0.069971
  0.157772 -0.105181 -0.052591      0.139942
  0.184067 -0.131477 -0.026295      0.069971
  0.157772 -0.105181  0.000000      0.069971
  0.025884  0.025884  0.000000      0.000000
  0.023008  0.023008  0.000000      0.000000
  0.020132  0.020132  0.000000      0.000000
  0.017256  0.017256  0.000000      0.000000
  0.014380  0.014380  0.000000      0.000000
  0.011504  0.011504  0.000000      0.000000
  0.008628  0.008628  0.000000      0.000000
  0.005752  0.005752  0.000000      0.000000
  0.002876  0.002876  0.000000      0.000000
  0.000000  0.000000  0.000000      0.000000
  0.002360  0.002360  0.002360      0.000000
  0.004720  0.004720  0.004720      0.000000
  0.007080  0.007080  0.007080      0.000000
  0.009439  0.009439  0.009439      0.000000
  0.011799  0.011799  0.011799      0.000000
  0.014159  0.014159  0.014159      0.000000
  0.016519  0.016519  0.016519      0.000000
  0.018879  0.018879  0.018879      0.000000
  0.021239  0.021239  0.021239      0.000000
  0.023598  0.023598  0.023598      0.000000
  0.025958  0.025958  0.025958      0.000000
  0.028318  0.028318  0.028318      0.000000
  0.030678  0.030678  0.030678      0.000000
  0.033038  0.033038  0.033038      0.000000
  0.035398  0.035398  0.035398      0.000000
  0.037757  0.037757  0.037757      0.000000
  0.040117  0.040117  0.040117      0.000000
  0.042477  0.042477  0.042477      0.000000
  0.044837  0.044837  0.044837      0.000000
  0.047197  0.047197  0.047197      0.000000
  0.049557  0.049557  0.049557      0.000000
  0.051916  0.051916  0.051916      0.000000
  0.054276  0.054276  0.054276      0.000000
  0.056636  0.056636  0.056636      0.000000
  0.058996  0.058996  0.058996      0.000000
  0.061356  0.061356  0.061356      0.000000
  0.063716  0.063716  0.063716      0.000000
  0.066075  0.066075  0.066075      0.000000
  0.068435  0.068435  0.068435      0.000000
  0.070795  0.070795  0.070795      0.000000
  0.073155  0.073155  0.073155      0.000000
  0.075515  0.075515  0.075515      0.000000
  0.077875  0.077875  0.077875      0.000000
  0.080234  0.080234  0.080234      0.000000
  0.082594  0.082594  0.082594      0.000000
  0.084954  0.084954  0.084954      0.000000
  0.087314  0.087314  0.087314      0.000000
  0.089674  0.089674  0.089674      0.000000
  0.092034  0.092034  0.092034      0.000000
  0.092034  0.095002  0.089065      0.000000
  0.092034  0.097971  0.086096      0.000000
  0.092034  0.100940  0.083127      0.000000
  0.092034  0.103909  0.080158      0.000000
  0.092034  0.106878  0.077189      0.000000
  0.092034  0.109847  0.074221      0.000000
  0.092034  0.112815  0.071252      0.000000
  0.092034  0.115784  0.068283      0.000000
  0.092034  0.118753  0.065314      0.000000
  0.092034  0.121722  0.062345      0.000000
  0.092034  0.124691  0.059376      0.000000
  0.092034  0.127659  0.056408      0.000000
  0.092034  0.130628  0.053439      0.000000
  0.092034  0.133597  0.050470      0.000000
  0.092034  0.136566  0.047501      0.000000
  0.092034  0.139535  0.044532      0.000000
  0.092034  0.142504  0.041564      0.000000
  0.092034  0.145472  0.038595      0.000000
  0.092034  0.148441  0.035626      0.000000
  0.092034  0.151410  0.032657      0.000000
  0.092034  0.154379  0.029688      0.000000
  0.092034  0.157348  0.026719      0.000000
  0.092034  0.160317  0.023751      0.000000
  0.092034  0.163285  0.020782      0.000000
  0.092034  0.166254  0.017813      0.000000
  0.092034  0.169223  0.014844      0.000000
  0.092034  0.172192  0.011875      0.000000
  0.092034  0.175161  0.008906      0.000000
  0.092034  0.178129  0.005938      0.000000
  0.092034  0.181098  0.002969      0.000000
  0.092034  0.184067  0.000000      0.000000
  0.087850  0.184067  0.000000      0.000000
  0.083667  0.184067  0.000000      0.000000
  0.079484  0.184067  0.000000      0.000000
  0.075300  0.184067  0.000000      0.000000
  0.071117  0.184067  0.000000      0.000000
  0.066934  0.184067  0.000000      0.000000
  0.062750  0.184067  0.000000      0.000000
  0.058567  0.184067  0.000000      0.000000
  0.054383  0.184067  0.000000      0.000000
  0.050200  0.184067  0.000000      0.000000
  0.046017  0.184067  0.000000      0.000000
  0.041833  0.184067  0.000000      0.000000
  0.037650  0.184067  0.000000      0.000000
  0.033467  0.184067  0.000000      0.000000
  0.029283  0.184067  0.000000      0.000000
  0.025100  0.184067  0.000000      0.000000
  0.020917  0.184067  0.000000      0.000000
  0.016733  0.184067  0.000000      0.000000
  0.012550  0.184067  0.000000      0.000000
  0.008367  0.184067  0.000000      0.000000



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




 Dimension of arrays:
   k-points           NKPTS =    120   k-points in BZ     NKDIM =    120   number of bands    NBANDS=      8
   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=   3615
   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   6.92,  6.92,  6.92 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.85, 13.85, 13.85 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  =      1    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.   4.95  4.95  4.95*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=  -0.337E-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 =  0.62E-07  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.04       135.26
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.956682  1.807868 12.452612  0.915241
  Thomas-Fermi vector in A             =   2.085632

 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
 non-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            4
 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 :       40.09
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.716400040  2.716400040    -0.184067145  0.184067145  0.184067145
     2.716400040  0.000000000  2.716400040     0.184067145 -0.184067145  0.184067145
     2.716400040  2.716400040  0.000000000     0.184067145  0.184067145 -0.184067145

  length of vectors
     3.841569777  3.841569777  3.841569777     0.318813647  0.318813647  0.318813647



 k-points in units of 2pi/SCALE and weight: # No comment
   0.00000000  0.00000000  0.00000000       0.003
  -0.02629531  0.02629531  0.02629531       0.023
  -0.05259061  0.05259061  0.05259061       0.023
  -0.07888592  0.07888592  0.07888592       0.023
   0.00000000  0.00000000  0.05259061       0.017
  -0.02629531  0.02629531  0.07888592       0.070
  -0.05259061  0.05259061  0.10518123       0.070
   0.10518123 -0.10518123 -0.05259061       0.070
   0.07888592 -0.07888592 -0.02629531       0.070
   0.05259061 -0.05259061  0.00000000       0.035
   0.00000000  0.00000000  0.10518123       0.017
  -0.02629531  0.02629531  0.13147653       0.070
   0.13147653 -0.13147653 -0.02629531       0.070
   0.10518123 -0.10518123  0.00000000       0.035
   0.00000000  0.00000000  0.15777184       0.017
   0.15777184 -0.15777184  0.00000000       0.035
  -0.00000000  0.05259061  0.10518123       0.070
   0.15777184 -0.10518123 -0.05259061       0.140
   0.18406714 -0.13147653 -0.02629531       0.070
   0.15777184 -0.10518123  0.00000000       0.070
   0.02588444  0.02588444  0.00000000       0.000
   0.02300839  0.02300839  0.00000000       0.000
   0.02013234  0.02013234  0.00000000       0.000
   0.01725629  0.01725629  0.00000000       0.000
   0.01438025  0.01438025  0.00000000       0.000
   0.01150420  0.01150420  0.00000000       0.000
   0.00862815  0.00862815  0.00000000       0.000
   0.00575210  0.00575210  0.00000000       0.000
   0.00287605  0.00287605  0.00000000       0.000
   0.00000000  0.00000000  0.00000000       0.000
   0.00235984  0.00235984  0.00235984       0.000
   0.00471967  0.00471967  0.00471967       0.000
   0.00707951  0.00707951  0.00707951       0.000
   0.00943934  0.00943934  0.00943934       0.000
   0.01179918  0.01179918  0.01179918       0.000
   0.01415901  0.01415901  0.01415901       0.000
   0.01651885  0.01651885  0.01651885       0.000
   0.01887868  0.01887868  0.01887868       0.000
   0.02123852  0.02123852  0.02123852       0.000
   0.02359835  0.02359835  0.02359835       0.000
   0.02595819  0.02595819  0.02595819       0.000
   0.02831802  0.02831802  0.02831802       0.000
   0.03067786  0.03067786  0.03067786       0.000
   0.03303769  0.03303769  0.03303769       0.000
   0.03539753  0.03539753  0.03539753       0.000
   0.03775736  0.03775736  0.03775736       0.000
   0.04011720  0.04011720  0.04011720       0.000
   0.04247703  0.04247703  0.04247703       0.000
   0.04483687  0.04483687  0.04483687       0.000
   0.04719670  0.04719670  0.04719670       0.000
   0.04955654  0.04955654  0.04955654       0.000
   0.05191637  0.05191637  0.05191637       0.000
   0.05427621  0.05427621  0.05427621       0.000
   0.05663604  0.05663604  0.05663604       0.000
   0.05899588  0.05899588  0.05899588       0.000
   0.06135571  0.06135571  0.06135571       0.000
   0.06371555  0.06371555  0.06371555       0.000
   0.06607539  0.06607539  0.06607539       0.000
   0.06843522  0.06843522  0.06843522       0.000
   0.07079506  0.07079506  0.07079506       0.000
   0.07315489  0.07315489  0.07315489       0.000
   0.07551473  0.07551473  0.07551473       0.000
   0.07787456  0.07787456  0.07787456       0.000
   0.08023440  0.08023440  0.08023440       0.000
   0.08259423  0.08259423  0.08259423       0.000
   0.08495407  0.08495407  0.08495407       0.000
   0.08731390  0.08731390  0.08731390       0.000
   0.08967374  0.08967374  0.08967374       0.000
   0.09203357  0.09203357  0.09203357       0.000
   0.09203357  0.09500240  0.08906475       0.000
   0.09203357  0.09797122  0.08609592       0.000
   0.09203357  0.10094005  0.08312710       0.000
   0.09203357  0.10390887  0.08015827       0.000
   0.09203357  0.10687770  0.07718945       0.000
   0.09203357  0.10984652  0.07422062       0.000
   0.09203357  0.11281535  0.07125180       0.000
   0.09203357  0.11578417  0.06828297       0.000
   0.09203357  0.11875300  0.06531415       0.000
   0.09203357  0.12172182  0.06234532       0.000
   0.09203357  0.12469065  0.05937650       0.000
   0.09203357  0.12765947  0.05640767       0.000
   0.09203357  0.13062830  0.05343885       0.000
   0.09203357  0.13359712  0.05047002       0.000
   0.09203357  0.13656595  0.04750120       0.000
   0.09203357  0.13953477  0.04453237       0.000
   0.09203357  0.14250360  0.04156355       0.000
   0.09203357  0.14547242  0.03859472       0.000
   0.09203357  0.14844125  0.03562590       0.000
   0.09203357  0.15141007  0.03265707       0.000
   0.09203357  0.15437890  0.02968825       0.000
   0.09203357  0.15734772  0.02671942       0.000
   0.09203357  0.16031655  0.02375060       0.000
   0.09203357  0.16328537  0.02078177       0.000
   0.09203357  0.16625420  0.01781295       0.000
   0.09203357  0.16922302  0.01484412       0.000
   0.09203357  0.17219185  0.01187530       0.000
   0.09203357  0.17516067  0.00890647       0.000
   0.09203357  0.17812950  0.00593765       0.000
   0.09203357  0.18109832  0.00296882       0.000
   0.09203357  0.18406714  0.00000000       0.000
   0.08785023  0.18406714  0.00000000       0.000
   0.08366688  0.18406714  0.00000000       0.000
   0.07948354  0.18406714  0.00000000       0.000
   0.07530020  0.18406714  0.00000000       0.000
   0.07111685  0.18406714  0.00000000       0.000
   0.06693351  0.18406714  0.00000000       0.000
   0.06275016  0.18406714  0.00000000       0.000
   0.05856682  0.18406714  0.00000000       0.000
   0.05438347  0.18406714  0.00000000       0.000
   0.05020013  0.18406714  0.00000000       0.000
   0.04601679  0.18406714  0.00000000       0.000
   0.04183344  0.18406714  0.00000000       0.000
   0.03765010  0.18406714  0.00000000       0.000
   0.03346675  0.18406714  0.00000000       0.000
   0.02928341  0.18406714  0.00000000       0.000
   0.02510007  0.18406714  0.00000000       0.000
   0.02091672  0.18406714  0.00000000       0.000
   0.01673338  0.18406714  0.00000000       0.000
   0.01255003  0.18406714  0.00000000       0.000
   0.00836669  0.18406714  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
   0.07031250  0.07031250  0.14062500       0.000
   0.06250000  0.06250000  0.12500000       0.000
   0.05468750  0.05468750  0.10937500       0.000
   0.04687500  0.04687500  0.09375000       0.000
   0.03906250  0.03906250  0.07812500       0.000
   0.03125000  0.03125000  0.06250000       0.000
   0.02343750  0.02343750  0.04687500       0.000
   0.01562500  0.01562500  0.03125000       0.000
   0.00781250  0.00781250  0.01562500       0.000
   0.00000000  0.00000000  0.00000000       0.000
   0.01282051  0.01282051  0.01282051       0.000
   0.02564103  0.02564103  0.02564103       0.000
   0.03846154  0.03846154  0.03846154       0.000
   0.05128205  0.05128205  0.05128205       0.000
   0.06410256  0.06410256  0.06410256       0.000
   0.07692308  0.07692308  0.07692308       0.000
   0.08974359  0.08974359  0.08974359       0.000
   0.10256410  0.10256410  0.10256410       0.000
   0.11538461  0.11538461  0.11538461       0.000
   0.12820513  0.12820513  0.12820513       0.000
   0.14102564  0.14102564  0.14102564       0.000
   0.15384615  0.15384615  0.15384615       0.000
   0.16666667  0.16666667  0.16666667       0.000
   0.17948718  0.17948718  0.17948718       0.000
   0.19230769  0.19230769  0.19230769       0.000
   0.20512821  0.20512821  0.20512821       0.000
   0.21794872  0.21794872  0.21794872       0.000
   0.23076923  0.23076923  0.23076923       0.000
   0.24358974  0.24358974  0.24358974       0.000
   0.25641026  0.25641026  0.25641026       0.000
   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

 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):
   2.71640004  2.71640004  2.71640004
   4.07460006  4.07460006  4.07460006



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point   2 :   0.1429 0.0000 0.0000  plane waves:     344
 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:     351
 k-point   6 :   0.2857 0.1429 0.0000  plane waves:     354
 k-point   7 :   0.4286 0.1429 0.0000  plane waves:     357
 k-point   8 :  -0.4286 0.1429 0.0000  plane waves:     365
 k-point   9 :  -0.2857 0.1429 0.0000  plane waves:     356
 k-point  10 :  -0.1429 0.1429 0.0000  plane waves:     361
 k-point  11 :   0.2857 0.2857 0.0000  plane waves:     351
 k-point  12 :   0.4286 0.2857 0.0000  plane waves:     359
 k-point  13 :  -0.4286 0.2857 0.0000  plane waves:     365
 k-point  14 :  -0.2857 0.2857 0.0000  plane waves:     361
 k-point  15 :   0.4286 0.4286 0.0000  plane waves:     359
 k-point  16 :  -0.4286 0.4286 0.0000  plane waves:     361
 k-point  17 :   0.4286 0.2857 0.1429  plane waves:     358
 k-point  18 :  -0.4286 0.2857 0.1429  plane waves:     363
 k-point  19 :  -0.4286 0.4286 0.1429  plane waves:     358
 k-point  20 :  -0.2857 0.4286 0.1429  plane waves:     363
 k-point  21 :   0.0703 0.0703 0.1406  plane waves:     343
 k-point  22 :   0.0625 0.0625 0.1250  plane waves:     343
 k-point  23 :   0.0547 0.0547 0.1094  plane waves:     339
 k-point  24 :   0.0469 0.0469 0.0938  plane waves:     337
 k-point  25 :   0.0391 0.0391 0.0781  plane waves:     337
 k-point  26 :   0.0312 0.0312 0.0625  plane waves:     339
 k-point  27 :   0.0234 0.0234 0.0469  plane waves:     339
 k-point  28 :   0.0156 0.0156 0.0312  plane waves:     339
 k-point  29 :   0.0078 0.0078 0.0156  plane waves:     339
 k-point  30 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point  31 :   0.0128 0.0128 0.0128  plane waves:     339
 k-point  32 :   0.0256 0.0256 0.0256  plane waves:     339
 k-point  33 :   0.0385 0.0385 0.0385  plane waves:     339
 k-point  34 :   0.0513 0.0513 0.0513  plane waves:     338
 k-point  35 :   0.0641 0.0641 0.0641  plane waves:     338
 k-point  36 :   0.0769 0.0769 0.0769  plane waves:     338
 k-point  37 :   0.0897 0.0897 0.0897  plane waves:     341
 k-point  38 :   0.1026 0.1026 0.1026  plane waves:     341
 k-point  39 :   0.1154 0.1154 0.1154  plane waves:     347
 k-point  40 :   0.1282 0.1282 0.1282  plane waves:     344
 k-point  41 :   0.1410 0.1410 0.1410  plane waves:     344
 k-point  42 :   0.1538 0.1538 0.1538  plane waves:     356
 k-point  43 :   0.1667 0.1667 0.1667  plane waves:     356
 k-point  44 :   0.1795 0.1795 0.1795  plane waves:     356
 k-point  45 :   0.1923 0.1923 0.1923  plane waves:     356
 k-point  46 :   0.2051 0.2051 0.2051  plane waves:     356
 k-point  47 :   0.2179 0.2179 0.2179  plane waves:     359
 k-point  48 :   0.2308 0.2308 0.2308  plane waves:     359
 k-point  49 :   0.2436 0.2436 0.2436  plane waves:     359
 k-point  50 :   0.2564 0.2564 0.2564  plane waves:     356
 k-point  51 :   0.2692 0.2692 0.2692  plane waves:     353
 k-point  52 :   0.2821 0.2821 0.2821  plane waves:     353
 k-point  53 :   0.2949 0.2949 0.2949  plane waves:     353
 k-point  54 :   0.3077 0.3077 0.3077  plane waves:     359
 k-point  55 :   0.3205 0.3205 0.3205  plane waves:     359
 k-point  56 :   0.3333 0.3333 0.3333  plane waves:     359
 k-point  57 :   0.3462 0.3462 0.3462  plane waves:     359
 k-point  58 :   0.3590 0.3590 0.3590  plane waves:     359
 k-point  59 :   0.3718 0.3718 0.3718  plane waves:     359
 k-point  60 :   0.3846 0.3846 0.3846  plane waves:     353
 k-point  61 :   0.3974 0.3974 0.3974  plane waves:     353
 k-point  62 :   0.4103 0.4103 0.4103  plane waves:     356
 k-point  63 :   0.4231 0.4231 0.4231  plane waves:     356
 k-point  64 :   0.4359 0.4359 0.4359  plane waves:     356
 k-point  65 :   0.4487 0.4487 0.4487  plane waves:     356
 k-point  66 :   0.4615 0.4615 0.4615  plane waves:     356
 k-point  67 :   0.4744 0.4744 0.4744  plane waves:     356
 k-point  68 :   0.4872 0.4872 0.4872  plane waves:     368
 k-point  69 :   0.5000 0.5000 0.5000  plane waves:     368
 k-point  70 :   0.5000 0.4919 0.5081  plane waves:     368
 k-point  71 :   0.5000 0.4839 0.5161  plane waves:     362
 k-point  72 :   0.5000 0.4758 0.5242  plane waves:     360
 k-point  73 :   0.5000 0.4677 0.5323  plane waves:     360
 k-point  74 :   0.5000 0.4597 0.5403  plane waves:     356
 k-point  75 :   0.5000 0.4516 0.5484  plane waves:     358
 k-point  76 :   0.5000 0.4435 0.5565  plane waves:     360
 k-point  77 :   0.5000 0.4355 0.5645  plane waves:     360
 k-point  78 :   0.5000 0.4274 0.5726  plane waves:     360
 k-point  79 :   0.5000 0.4194 0.5806  plane waves:     360
 k-point  80 :   0.5000 0.4113 0.5887  plane waves:     360
 k-point  81 :   0.5000 0.4032 0.5968  plane waves:     362
 k-point  82 :   0.5000 0.3952 0.6048  plane waves:     362
 k-point  83 :   0.5000 0.3871 0.6129  plane waves:     368
 k-point  84 :   0.5000 0.3790 0.6210  plane waves:     370
 k-point  85 :   0.5000 0.3710 0.6290  plane waves:     370
 k-point  86 :   0.5000 0.3629 0.6371  plane waves:     366
 k-point  87 :   0.5000 0.3548 0.6452  plane waves:     366
 k-point  88 :   0.5000 0.3468 0.6532  plane waves:     368
 k-point  89 :   0.5000 0.3387 0.6613  plane waves:     368
 k-point  90 :   0.5000 0.3306 0.6694  plane waves:     370
 k-point  91 :   0.5000 0.3226 0.6774  plane waves:     368
 k-point  92 :   0.5000 0.3145 0.6855  plane waves:     368
 k-point  93 :   0.5000 0.3065 0.6935  plane waves:     366
 k-point  94 :   0.5000 0.2984 0.7016  plane waves:     370
 k-point  95 :   0.5000 0.2903 0.7097  plane waves:     370
 k-point  96 :   0.5000 0.2823 0.7177  plane waves:     370
 k-point  97 :   0.5000 0.2742 0.7258  plane waves:     370
 k-point  98 :   0.5000 0.2661 0.7339  plane waves:     368
 k-point  99 :   0.5000 0.2581 0.7419  plane waves:     366
 k-point 100 :   0.5000 0.2500 0.7500  plane waves:     360
 k-point 101 :   0.5000 0.2386 0.7386  plane waves:     364
 k-point 102 :   0.5000 0.2273 0.7273  plane waves:     368
 k-point 103 :   0.5000 0.2159 0.7159  plane waves:     368
 k-point 104 :   0.5000 0.2045 0.7045  plane waves:     368
 k-point 105 :   0.5000 0.1932 0.6932  plane waves:     368
 k-point 106 :   0.5000 0.1818 0.6818  plane waves:     368
 k-point 107 :   0.5000 0.1705 0.6705  plane waves:     364
 k-point 108 :   0.5000 0.1591 0.6591  plane waves:     362
 k-point 109 :   0.5000 0.1477 0.6477  plane waves:     362
 k-point 110 :   0.5000 0.1364 0.6364  plane waves:     362
 k-point 111 :   0.5000 0.1250 0.6250  plane waves:     362
 k-point 112 :   0.5000 0.1136 0.6136  plane waves:     364
 k-point 113 :   0.5000 0.1023 0.6023  plane waves:     364
 k-point 114 :   0.5000 0.0909 0.5909  plane waves:     364
 k-point 115 :   0.5000 0.0795 0.5795  plane waves:     360
 k-point 116 :   0.5000 0.0682 0.5682  plane waves:     360
 k-point 117 :   0.5000 0.0568 0.5568  plane waves:     360
 k-point 118 :   0.5000 0.0455 0.5455  plane waves:     354
 k-point 119 :   0.5000 0.0341 0.5341  plane waves:     354
 k-point 120 :   0.5000 0.0227 0.5227  plane waves:     352

 maximum and minimum number of plane-waves per node :       370      337

 maximum number of plane-waves:       370
 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    41777. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2853. kBytes
   fftplans  :       1184. kBytes
   grid      :       1806. kBytes
   one-center:          6. kBytes
   wavefun   :       5928. 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
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3319 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.518
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0004: real time      0.0004


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




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


    POTLOK:  cpu time      0.0072: real time      0.0072
    SETDIJ:  cpu time      0.0588: real time      0.0589
     EDDAV:  cpu time      0.3386: real time      0.3390
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.4053: real time      0.4058

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.2469516E+00  (-0.2315241E+03)
 number of electron       8.0000000 magnetization
 augmentation part        8.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -11.02430528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.46057654
  PAW double counting   =       174.95707044     -140.38057629
  entropy T*S    EENTRO =        -0.00066676
  eigenvalues    EBANDS =        13.60699975
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.24695165 eV

  energy without entropy =       -0.24628489  energy(sigma->0) =       -0.24661827


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




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


     EDDAV:  cpu time      0.4718: real time      0.4726
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4720: real time      0.4728

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1132822E+02  (-0.1111461E+02)
 number of electron       8.0000000 magnetization
 augmentation part        8.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -11.02430528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.46057654
  PAW double counting   =       174.95707044     -140.38057629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.27811500
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.57516963 eV

  energy without entropy =      -11.57516963  energy(sigma->0) =      -11.57516963


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




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


     EDDAV:  cpu time      0.3731: real time      0.3736
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3734: real time      0.3738

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.1125235E+00  (-0.1125235E+00)
 number of electron       8.0000000 magnetization
 augmentation part        8.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -11.02430528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.46057654
  PAW double counting   =       174.95707044     -140.38057629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.16559155
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.68769309 eV

  energy without entropy =      -11.68769309  energy(sigma->0) =      -11.68769309


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




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


     EDDAV:  cpu time      0.4556: real time      0.4562
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4558: real time      0.4564

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.4019052E-03  (-0.4019052E-03)
 number of electron       8.0000000 magnetization
 augmentation part        8.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -11.02430528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.46057654
  PAW double counting   =       174.95707044     -140.38057629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.16518964
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.68809499 eV

  energy without entropy =      -11.68809499  energy(sigma->0) =      -11.68809499


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




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


     EDDAV:  cpu time      0.3577: real time      0.3581
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0038: real time      0.0038
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3620: real time      0.3624

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.1154684E-06  (-0.1154684E-06)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4662864 magnetization

 Broyden mixing:
  rms(total) = 0.53936E+00    rms(broyden)= 0.53934E+00
  rms(prec ) = 0.96543E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -11.02430528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.46057654
  PAW double counting   =       174.95707044     -140.38057629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.16518953
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.68809511 eV

  energy without entropy =      -11.68809511  energy(sigma->0) =      -11.68809511


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




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


    POTLOK:  cpu time      0.0065: real time      0.0065
    SETDIJ:  cpu time      0.0528: real time      0.0528
    EDDIAG:  cpu time      0.0907: real time      0.0907
  RMM-DIIS:  cpu time      0.2430: real time      0.2436
    ORTHCH:  cpu time      0.0017: real time      0.0017
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0039: real time      0.0039
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3991: real time      0.3997

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.1545624E+00  (-0.5656251E-02)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4610436 magnetization

 Broyden mixing:
  rms(total) = 0.32451E+00    rms(broyden)= 0.32451E+00
  rms(prec ) = 0.56612E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5048
  2.5048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -12.46330339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.22996485
  PAW double counting   =       417.81530366     -383.34250052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.63182937
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.53353270 eV

  energy without entropy =      -11.53353270  energy(sigma->0) =      -11.53353270


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




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


    POTLOK:  cpu time      0.0064: real time      0.0064
    SETDIJ:  cpu time      0.0519: real time      0.0520
    EDDIAG:  cpu time      0.0966: real time      0.0967
  RMM-DIIS:  cpu time      0.2740: real time      0.2740
    ORTHCH:  cpu time      0.0028: real time      0.0028
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0044: real time      0.0045
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4371: real time      0.4373

 eigenvalue-minimisations  :  2062
 total energy-change (2. order) : 0.7048879E-01  (-0.1234537E-01)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4544492 magnetization

 Broyden mixing:
  rms(total) = 0.19429E-01    rms(broyden)= 0.19428E-01
  rms(prec ) = 0.42727E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1643
  1.9845  2.3441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.71979567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.85103076
  PAW double counting   =       995.15883775     -960.82316652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.71700826
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46304391 eV

  energy without entropy =      -11.46304391  energy(sigma->0) =      -11.46304391


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




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


    POTLOK:  cpu time      0.0063: real time      0.0063
    SETDIJ:  cpu time      0.0496: real time      0.0496
    EDDIAG:  cpu time      0.1093: real time      0.1093
  RMM-DIIS:  cpu time      0.2617: real time      0.2617
    ORTHCH:  cpu time      0.0016: real time      0.0016
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.4328: real time      0.4328

 eigenvalue-minimisations  :  2014
 total energy-change (2. order) :-0.9447311E-03  (-0.8531078E-03)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4561277 magnetization

 Broyden mixing:
  rms(total) = 0.86073E-02    rms(broyden)= 0.86071E-02
  rms(prec ) = 0.14767E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3695
  2.6764  2.2160  2.2160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.58835256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.85300928
  PAW double counting   =      1009.92411759     -975.56627444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.56442701
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46398864 eV

  energy without entropy =      -11.46398864  energy(sigma->0) =      -11.46398864


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




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


    POTLOK:  cpu time      0.0070: real time      0.0070
    SETDIJ:  cpu time      0.0491: real time      0.0491
    EDDIAG:  cpu time      0.0903: real time      0.0904
  RMM-DIIS:  cpu time      0.2568: real time      0.2573
    ORTHCH:  cpu time      0.0018: real time      0.0018
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0036: real time      0.0036
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4092: real time      0.4099

 eigenvalue-minimisations  :  2141
 total energy-change (2. order) :-0.1930537E-03  (-0.1892037E-03)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4559394 magnetization

 Broyden mixing:
  rms(total) = 0.89080E-02    rms(broyden)= 0.89078E-02
  rms(prec ) = 0.12626E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8906
  2.6865  2.3516  2.3516  0.1726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.66491459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.84218191
  PAW double counting   =      1019.11206190     -984.75909602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.63484589
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46418169 eV

  energy without entropy =      -11.46418169  energy(sigma->0) =      -11.46418169


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




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


    POTLOK:  cpu time      0.0061: real time      0.0061
    SETDIJ:  cpu time      0.0484: real time      0.0485
    EDDIAG:  cpu time      0.0913: real time      0.0914
  RMM-DIIS:  cpu time      0.2496: real time      0.2500
    ORTHCH:  cpu time      0.0021: real time      0.0021
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0048: real time      0.0048
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4030: real time      0.4036

 eigenvalue-minimisations  :  2044
 total energy-change (2. order) :-0.3533247E-04  (-0.3642764E-04)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4562726 magnetization

 Broyden mixing:
  rms(total) = 0.15683E-02    rms(broyden)= 0.15681E-02
  rms(prec ) = 0.26815E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9867
  3.0642  2.7232  2.1985  1.1012  0.8462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.63334438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.84589062
  PAW double counting   =      1004.33987195     -969.98373540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.60377839
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46421703 eV

  energy without entropy =      -11.46421703  energy(sigma->0) =      -11.46421703


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




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


    POTLOK:  cpu time      0.0082: real time      0.0082
    SETDIJ:  cpu time      0.0501: real time      0.0502
    EDDIAG:  cpu time      0.0971: real time      0.0973
  RMM-DIIS:  cpu time      0.2543: real time      0.2547
    ORTHCH:  cpu time      0.0018: real time      0.0018
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0041: real time      0.0041
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4162: real time      0.4168

 eigenvalue-minimisations  :  2118
 total energy-change (2. order) :-0.9457278E-05  (-0.9044693E-05)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4563061 magnetization

 Broyden mixing:
  rms(total) = 0.15661E-02    rms(broyden)= 0.15659E-02
  rms(prec ) = 0.17806E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7233
  3.1340  2.6421  2.1506  1.1142  0.8293  0.4698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.64633419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.84366076
  PAW double counting   =      1007.00487414     -972.64931109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.61510238
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46422648 eV

  energy without entropy =      -11.46422648  energy(sigma->0) =      -11.46422648


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




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


    POTLOK:  cpu time      0.0064: real time      0.0064
    SETDIJ:  cpu time      0.0484: real time      0.0484
    EDDIAG:  cpu time      0.0961: real time      0.0961
  RMM-DIIS:  cpu time      0.2306: real time      0.2308
    ORTHCH:  cpu time      0.0022: real time      0.0022
       DOS:  cpu time      0.0003: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3839: real time      0.3842

 eigenvalue-minimisations  :  1830
 total energy-change (2. order) :-0.1597878E-05  (-0.1320850E-05)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4563061 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.64647486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.84360664
  PAW double counting   =      1007.27855830     -972.92297785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.61516993
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46422808 eV

  energy without entropy =      -11.46422808  energy(sigma->0) =      -11.46422808


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0460       2 -83.0460



 E-fermi :   6.0488     XC(G=0):  -9.5477     alpha+bet :-11.9660

 Fermi energy:         6.0488193123

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.2006      2.00000
      2       5.7943      2.00000
      3       5.7943      2.00000
      4       5.7943      2.00000
      5       8.3110      0.00000
      6       8.3110      0.00000
      7       8.3110      0.00000
      8       9.0945      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.9337      2.00000
      2       3.8414      2.00000
      3       5.4311      2.00000
      4       5.4311      2.00000
      5       8.1713      0.00000
      6       8.8383      0.00000
      7       8.8383      0.00000
      8      10.7609      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.1636      2.00000
      2       1.2062      2.00000
      3       4.9109      2.00000
      4       4.9109      2.00000
      5       7.6265      0.00000
      6       9.2825      0.00000
      7       9.2825      0.00000
      8      13.1531      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.1134      2.00000
      2      -0.8409      2.00000
      3       4.6216      2.00000
      4       4.6216      2.00000
      5       7.2978      0.00000
      6       9.1193      0.00000
      7       9.1194      0.00000
      8      13.3668      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.8434      2.00000
      2       4.1551      2.00000
      3       4.8040      2.00000
      4       4.8040      2.00000
      5       7.5999      0.00000
      6       9.7325      0.00000
      7       9.7325      0.00000
      8      10.1581      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.2341      2.00000
      2       2.0139      2.00000
      3       4.2145      2.00000
      4       4.2576      2.00000
      5       7.7941      0.00000
      6       9.6587      0.00000
      7      10.2714      0.00000
      8      10.5159      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.2182      2.00000
      2      -0.1888      2.00000
      3       3.5186      2.00000
      4       4.0694      2.00000
      5       7.8560      0.00000
      6       9.5660      0.00000
      7      10.2834      0.00000
      8      11.5066      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -3.6510      2.00000
      2      -1.0642      2.00000
      3       3.0989      2.00000
      4       4.2715      2.00000
      5       7.9603      0.00000
      6       9.4613      0.00000
      7       9.8761      0.00000
      8      13.8608      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -4.5896      2.00000
      2       0.4976      2.00000
      3       3.0986      2.00000
      4       4.7926      2.00000
      5       8.3809      0.00000
      6       9.6424      0.00000
      7       9.6615      0.00000
      8      12.3709      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.4958      2.00000
      2       2.6381      2.00000
      3       3.7892      2.00000
      4       5.3925      2.00000
      5       8.8048      0.00000
      6       9.0412      0.00000
      7       9.2907      0.00000
      8      11.3559      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.7887      2.00000
      2       1.6248      2.00000
      3       3.6293      2.00000
      4       3.6293      2.00000
      5       6.6241      0.00000
      6       8.2993      0.00000
      7      12.1597      0.00000
      8      12.1597      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.8812      2.00000
      2       0.1145      2.00000
      3       2.6274      2.00000
      4       3.3678      2.00000
      5       6.9057      0.00000
      6       8.3997      0.00000
      7      12.3785      0.00000
      8      12.5443      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -2.9523      2.00000
      2      -1.0779      2.00000
      3       1.6587      2.00000
      4       3.5393      2.00000
      5       7.1435      0.00000
      6      10.6604      0.00000
      7      12.0324      0.00000
      8      12.1056      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.6090      2.00000
      2      -0.3201      2.00000
      3       1.5805      2.00000
      4       4.0950      2.00000
      5       7.7659      0.00000
      6      11.2079      0.00000
      7      11.5315      0.00000
      8      12.3382      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -3.0942      2.00000
      2      -0.8849      2.00000
      3       2.9932      2.00000
      4       2.9932      2.00000
      5       6.2552      0.00000
      6       6.7665      0.00000
      7      14.8124      0.00000
      8      14.8124      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.1352      2.00000
      2      -1.8498      2.00000
      3       2.0712      2.00000
      4       3.0558      2.00000
      5       6.5554      0.00000
      6       7.8384      0.00000
      7      14.5794      0.00000
      8      15.0369      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -4.4777      2.00000
      2       0.8802      2.00000
      3       2.6274      2.00000
      4       3.9791      2.00000
      5       8.3033      0.00000
      6       9.5413      0.00000
      7       9.8813      0.00000
      8      11.9061      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -3.4263      2.00000
      2      -0.6667      2.00000
      3       2.0536      2.00000
      4       3.4312      2.00000
      5       8.7824      0.00000
      6       9.2075      0.00000
      7      11.1985      0.00000
      8      12.3564      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.8856      2.00000
      2      -0.9684      2.00000
      3       2.1393      2.00000
      4       2.5556      2.00000
      5       7.9197      0.00000
      6       8.2785      0.00000
      7      11.9019      0.00000
      8      14.4195      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation
      1      -2.4414      2.00000
      2      -1.3693      2.00000
      3       1.4847      2.00000
      4       2.6488      2.00000
      5       8.4458      0.00000
      6      10.5564      0.00000
      7      11.3919      0.00000
      8      11.5213      0.00000

 k-point    21 :       0.0703    0.0703    0.1406
  band No.  band energies     occupation
      1      -6.0276      2.00000
      2       4.5343      2.00000
      3       5.1317      2.00000
      4       5.7125      2.00000
      5       8.4890      0.00000
      6       8.6096      0.00000
      7       8.6341      0.00000
      8      10.2337      0.00000

 k-point    22 :       0.0625    0.0625    0.1250
  band No.  band energies     occupation
      1      -6.0638      2.00000
      2       4.7363      2.00000
      3       5.2548      2.00000
      4       5.7306      2.00000
      5       8.4517      0.00000
      6       8.5540      0.00000
      7       8.6044      0.00000
      8      10.0314      0.00000

 k-point    23 :       0.0547    0.0547    0.1094
  band No.  band energies     occupation
      1      -6.0958      2.00000
      2       4.9331      2.00000
      3       5.3695      2.00000
      4       5.7466      2.00000
      5       8.4187      0.00000
      6       8.5027      0.00000
      7       8.5719      0.00000
      8       9.8345      0.00000

 k-point    24 :       0.0469    0.0469    0.0938
  band No.  band energies     occupation
      1      -6.1235      2.00000
      2       5.1221      2.00000
      3       5.4747      2.00000
      4       5.7597      2.00000
      5       8.3901      0.00000
      6       8.4560      0.00000
      7       8.5360      0.00000
      8       9.6498      0.00000

 k-point    25 :       0.0391    0.0391    0.0781
  band No.  band energies     occupation
      1      -6.1471      2.00000
      2       5.2990      2.00000
      3       5.5672      2.00000
      4       5.7706      2.00000
      5       8.3660      0.00000
      6       8.4145      0.00000
      7       8.4950      0.00000
      8       9.4838      0.00000

 k-point    26 :       0.0312    0.0312    0.0625
  band No.  band energies     occupation
      1      -6.1664      2.00000
      2       5.4586      2.00000
      3       5.6458      2.00000
      4       5.7793      2.00000
      5       8.3462      0.00000
      6       8.3786      0.00000
      7       8.4489      0.00000
      8       9.3427      0.00000

 k-point    27 :       0.0234    0.0234    0.0469
  band No.  band energies     occupation
      1      -6.1813      2.00000
      2       5.5958      2.00000
      3       5.7094      2.00000
      4       5.7859      2.00000
      5       8.3308      0.00000
      6       8.3498      0.00000
      7       8.4005      0.00000
      8       9.2324      0.00000

 k-point    28 :       0.0156    0.0156    0.0312
  band No.  band energies     occupation
      1      -6.1921      2.00000
      2       5.7025      2.00000
      3       5.7561      2.00000
      4       5.7906      2.00000
      5       8.3198      0.00000
      6       8.3285      0.00000
      7       8.3555      0.00000
      8       9.1547      0.00000

 k-point    29 :       0.0078    0.0078    0.0156
  band No.  band energies     occupation
      1      -6.1985      2.00000
      2       5.7707      2.00000
      3       5.7847      2.00000
      4       5.7934      2.00000
      5       8.3132      0.00000
      6       8.3154      0.00000
      7       8.3230      0.00000
      8       9.1093      0.00000

 k-point    30 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.2006      2.00000
      2       5.7943      2.00000
      3       5.7943      2.00000
      4       5.7943      2.00000
      5       8.3110      0.00000
      6       8.3110      0.00000
      7       8.3110      0.00000
      8       9.0945      0.00000

 k-point    31 :       0.0128    0.0128    0.0128
  band No.  band energies     occupation
      1      -6.1985      2.00000
      2       5.7676      2.00000
      3       5.7905      2.00000
      4       5.7905      2.00000
      5       8.3166      0.00000
      6       8.3166      0.00000
      7       8.3185      0.00000
      8       9.1095      0.00000

 k-point    32 :       0.0256    0.0256    0.0256
  band No.  band energies     occupation
      1      -6.1920      2.00000
      2       5.6902      2.00000
      3       5.7790      2.00000
      4       5.7790      2.00000
      5       8.3332      0.00000
      6       8.3332      0.00000
      7       8.3369      0.00000
      8       9.1561      0.00000

 k-point    33 :       0.0385    0.0385    0.0385
  band No.  band energies     occupation
      1      -6.1812      2.00000
      2       5.5693      2.00000
      3       5.7604      2.00000
      4       5.7604      2.00000
      5       8.3569      0.00000
      6       8.3604      0.00000
      7       8.3604      0.00000
      8       9.2367      0.00000

 k-point    34 :       0.0513    0.0513    0.0513
  band No.  band energies     occupation
      1      -6.1660      2.00000
      2       5.4142      2.00000
      3       5.7351      2.00000
      4       5.7351      2.00000
      5       8.3696      0.00000
      6       8.3973      0.00000
      7       8.3973      0.00000
      8       9.3522      0.00000

 k-point    35 :       0.0641    0.0641    0.0641
  band No.  band energies     occupation
      1      -6.1466      2.00000
      2       5.2321      2.00000
      3       5.7039      2.00000
      4       5.7039      2.00000
      5       8.3702      0.00000
      6       8.4430      0.00000
      7       8.4430      0.00000
      8       9.4990      0.00000

 k-point    36 :       0.0769    0.0769    0.0769
  band No.  band energies     occupation
      1      -6.1228      2.00000
      2       5.0305      2.00000
      3       5.6677      2.00000
      4       5.6677      2.00000
      5       8.3583      0.00000
      6       8.4963      0.00000
      7       8.4963      0.00000
      8       9.6712      0.00000

 k-point    37 :       0.0897    0.0897    0.0897
  band No.  band energies     occupation
      1      -6.0948      2.00000
      2       4.8134      2.00000
      3       5.6271      2.00000
      4       5.6271      2.00000
      5       8.3353      0.00000
      6       8.5556      0.00000
      7       8.5556      0.00000
      8       9.8625      0.00000

 k-point    38 :       0.1026    0.1026    0.1026
  band No.  band energies     occupation
      1      -6.0625      2.00000
      2       4.5875      2.00000
      3       5.5832      2.00000
      4       5.5832      2.00000
      5       8.3043      0.00000
      6       8.6200      0.00000
      7       8.6200      0.00000
      8      10.0677      0.00000

 k-point    39 :       0.1154    0.1154    0.1154
  band No.  band energies     occupation
      1      -6.0261      2.00000
      2       4.3546      2.00000
      3       5.5358      2.00000
      4       5.5358      2.00000
      5       8.2667      0.00000
      6       8.6876      0.00000
      7       8.6876      0.00000
      8      10.2822      0.00000

 k-point    40 :       0.1282    0.1282    0.1282
  band No.  band energies     occupation
      1      -5.9853      2.00000
      2       4.1169      2.00000
      3       5.4880      2.00000
      4       5.4880      2.00000
      5       8.2242      0.00000
      6       8.7579      0.00000
      7       8.7579      0.00000
      8      10.5035      0.00000

 k-point    41 :       0.1410    0.1410    0.1410
  band No.  band energies     occupation
      1      -5.9404      2.00000
      2       3.8760      2.00000
      3       5.4383      2.00000
      4       5.4383      2.00000
      5       8.1781      0.00000
      6       8.8283      0.00000
      7       8.8283      0.00000
      8      10.7285      0.00000

 k-point    42 :       0.1538    0.1538    0.1538
  band No.  band energies     occupation
      1      -5.8914      2.00000
      2       3.6326      2.00000
      3       5.3872      2.00000
      4       5.3872      2.00000
      5       8.1290      0.00000
      6       8.8967      0.00000
      7       8.8967      0.00000
      8      10.9557      0.00000

 k-point    43 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation
      1      -5.8383      2.00000
      2       3.3891      2.00000
      3       5.3365      2.00000
      4       5.3365      2.00000
      5       8.0786      0.00000
      6       8.9636      0.00000
      7       8.9636      0.00000
      8      11.1842      0.00000

 k-point    44 :       0.1795    0.1795    0.1795
  band No.  band energies     occupation
      1      -5.7812      2.00000
      2       3.1457      2.00000
      3       5.2860      2.00000
      4       5.2860      2.00000
      5       8.0273      0.00000
      6       9.0267      0.00000
      7       9.0267      0.00000
      8      11.4126      0.00000

 k-point    45 :       0.1923    0.1923    0.1923
  band No.  band energies     occupation
      1      -5.7201      2.00000
      2       2.9031      2.00000
      3       5.2360      2.00000
      4       5.2360      2.00000
      5       7.9756      0.00000
      6       9.0846      0.00000
      7       9.0846      0.00000
      8      11.6402      0.00000

 k-point    46 :       0.2051    0.2051    0.2051
  band No.  band energies     occupation
      1      -5.6551      2.00000
      2       2.6619      2.00000
      3       5.1868      2.00000
      4       5.1868      2.00000
      5       7.9240      0.00000
      6       9.1361      0.00000
      7       9.1361      0.00000
      8      11.8661      0.00000

 k-point    47 :       0.2179    0.2179    0.2179
  band No.  band energies     occupation
      1      -5.5863      2.00000
      2       2.4225      2.00000
      3       5.1388      2.00000
      4       5.1388      2.00000
      5       7.8727      0.00000
      6       9.1798      0.00000
      7       9.1798      0.00000
      8      12.0893      0.00000

 k-point    48 :       0.2308    0.2308    0.2308
  band No.  band energies     occupation
      1      -5.5138      2.00000
      2       2.1856      2.00000
      3       5.0921      2.00000
      4       5.0921      2.00000
      5       7.8226      0.00000
      6       9.2162      0.00000
      7       9.2162      0.00000
      8      12.3088      0.00000

 k-point    49 :       0.2436    0.2436    0.2436
  band No.  band energies     occupation
      1      -5.4376      2.00000
      2       1.9514      2.00000
      3       5.0469      2.00000
      4       5.0469      2.00000
      5       7.7736      0.00000
      6       9.2444      0.00000
      7       9.2444      0.00000
      8      12.5230      0.00000

 k-point    50 :       0.2564    0.2564    0.2564
  band No.  band energies     occupation
      1      -5.3580      2.00000
      2       1.7203      2.00000
      3       5.0034      2.00000
      4       5.0034      2.00000
      5       7.7269      0.00000
      6       9.2646      0.00000
      7       9.2646      0.00000
      8      12.7309      0.00000

 k-point    51 :       0.2692    0.2692    0.2692
  band No.  band energies     occupation
      1      -5.2749      2.00000
      2       1.4929      2.00000
      3       4.9617      2.00000
      4       4.9617      2.00000
      5       7.6828      0.00000
      6       9.2770      0.00000
      7       9.2770      0.00000
      8      12.9283      0.00000

 k-point    52 :       0.2821    0.2821    0.2821
  band No.  band energies     occupation
      1      -5.1888      2.00000
      2       1.2693      2.00000
      3       4.9219      2.00000
      4       4.9219      2.00000
      5       7.6387      0.00000
      6       9.2822      0.00000
      7       9.2822      0.00000
      8      13.1052      0.00000

 k-point    53 :       0.2949    0.2949    0.2949
  band No.  band energies     occupation
      1      -5.0998      2.00000
      2       1.0499      2.00000
      3       4.8841      2.00000
      4       4.8841      2.00000
      5       7.5967      0.00000
      6       9.2811      0.00000
      7       9.2811      0.00000
      8      13.2593      0.00000

 k-point    54 :       0.3077    0.3077    0.3077
  band No.  band energies     occupation
      1      -5.0082      2.00000
      2       0.8340      2.00000
      3       4.8483      2.00000
      4       4.8483      2.00000
      5       7.5566      0.00000
      6       9.2747      0.00000
      7       9.2747      0.00000
      8      13.3821      0.00000

 k-point    55 :       0.3205    0.3205    0.3205
  band No.  band energies     occupation
      1      -4.9142      2.00000
      2       0.6245      2.00000
      3       4.8147      2.00000
      4       4.8147      2.00000
      5       7.5189      0.00000
      6       9.2638      0.00000
      7       9.2638      0.00000
      8      13.4554      0.00000

 k-point    56 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation
      1      -4.8182      2.00000
      2       0.4206      2.00000
      3       4.7833      2.00000
      4       4.7833      2.00000
      5       7.4835      0.00000
      6       9.2496      0.00000
      7       9.2496      0.00000
      8      13.4952      0.00000

 k-point    57 :       0.3462    0.3462    0.3462
  band No.  band energies     occupation
      1      -4.7207      2.00000
      2       0.2229      2.00000
      3       4.7542      2.00000
      4       4.7542      2.00000
      5       7.4505      0.00000
      6       9.2329      0.00000
      7       9.2329      0.00000
      8      13.5060      0.00000

 k-point    58 :       0.3590    0.3590    0.3590
  band No.  band energies     occupation
      1      -4.6223      2.00000
      2       0.0321      2.00000
      3       4.7273      2.00000
      4       4.7273      2.00000
      5       7.4200      0.00000
      6       9.2147      0.00000
      7       9.2147      0.00000
      8      13.4975      0.00000

 k-point    59 :       0.3718    0.3718    0.3718
  band No.  band energies     occupation
      1      -4.5238      2.00000
      2      -0.1511      2.00000
      3       4.7026      2.00000
      4       4.7026      2.00000
      5       7.3920      0.00000
      6       9.1956      0.00000
      7       9.1956      0.00000
      8      13.4788      0.00000

 k-point    60 :       0.3846    0.3846    0.3846
  band No.  band energies     occupation
      1      -4.4259      2.00000
      2      -0.3257      2.00000
      3       4.6804      2.00000
      4       4.6804      2.00000
      5       7.3666      0.00000
      6       9.1779      0.00000
      7       9.1779      0.00000
      8      13.4546      0.00000

 k-point    61 :       0.3974    0.3974    0.3974
  band No.  band energies     occupation
      1      -4.3299      2.00000
      2      -0.4906      2.00000
      3       4.6604      2.00000
      4       4.6604      2.00000
      5       7.3437      0.00000
      6       9.1593      0.00000
      7       9.1593      0.00000
      8      13.4280      0.00000

 k-point    62 :       0.4103    0.4103    0.4103
  band No.  band energies     occupation
      1      -4.2371      2.00000
      2      -0.6443      2.00000
      3       4.6427      2.00000
      4       4.6427      2.00000
      5       7.3221      0.00000
      6       9.1417      0.00000
      7       9.1417      0.00000
      8      13.4015      0.00000

 k-point    63 :       0.4231    0.4231    0.4231
  band No.  band energies     occupation
      1      -4.1491      2.00000
      2      -0.7851      2.00000
      3       4.6274      2.00000
      4       4.6274      2.00000
      5       7.3045      0.00000
      6       9.1257      0.00000
      7       9.1257      0.00000
      8      13.3767      0.00000

 k-point    64 :       0.4359    0.4359    0.4359
  band No.  band energies     occupation
      1      -4.0681      2.00000
      2      -0.9108      2.00000
      3       4.6145      2.00000
      4       4.6145      2.00000
      5       7.2896      0.00000
      6       9.1115      0.00000
      7       9.1115      0.00000
      8      13.3544      0.00000

 k-point    65 :       0.4487    0.4487    0.4487
  band No.  band energies     occupation
      1      -3.9963      2.00000
      2      -1.0192      2.00000
      3       4.6039      2.00000
      4       4.6039      2.00000
      5       7.2774      0.00000
      6       9.0995      0.00000
      7       9.0995      0.00000
      8      13.3355      0.00000

 k-point    66 :       0.4615    0.4615    0.4615
  band No.  band energies     occupation
      1      -3.9365      2.00000
      2      -1.1076      2.00000
      3       4.5956      2.00000
      4       4.5956      2.00000
      5       7.2679      0.00000
      6       9.0900      0.00000
      7       9.0900      0.00000
      8      13.3204      0.00000

 k-point    67 :       0.4744    0.4744    0.4744
  band No.  band energies     occupation
      1      -3.8912      2.00000
      2      -1.1733      2.00000
      3       4.5897      2.00000
      4       4.5897      2.00000
      5       7.2611      0.00000
      6       9.0830      0.00000
      7       9.0830      0.00000
      8      13.3094      0.00000

 k-point    68 :       0.4872    0.4872    0.4872
  band No.  band energies     occupation
      1      -3.8633      2.00000
      2      -1.2141      2.00000
      3       4.5855      2.00000
      4       4.5855      2.00000
      5       7.2567      0.00000
      6       9.0782      0.00000
      7       9.0782      0.00000
      8      13.3024      0.00000

 k-point    69 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation
      1      -3.8537      2.00000
      2      -1.2278      2.00000
      3       4.5843      2.00000
      4       4.5843      2.00000
      5       7.2554      0.00000
      6       9.0768      0.00000
      7       9.0768      0.00000
      8      13.3001      0.00000

 k-point    70 :       0.5000    0.4919    0.5081
  band No.  band energies     occupation
      1      -3.8514      2.00000
      2      -1.2265      2.00000
      3       4.5617      2.00000
      4       4.5799      2.00000
      5       7.2763      0.00000
      6       9.0723      0.00000
      7       9.0858      0.00000
      8      13.3115      0.00000

 k-point    71 :       0.5000    0.4839    0.5161
  band No.  band energies     occupation
      1      -3.8444      2.00000
      2      -1.2227      2.00000
      3       4.4967      2.00000
      4       4.5671      2.00000
      5       7.3366      0.00000
      6       9.0597      0.00000
      7       9.1135      0.00000
      8      13.3452      0.00000

 k-point    72 :       0.5000    0.4758    0.5242
  band No.  band energies     occupation
      1      -3.8328      2.00000
      2      -1.2164      2.00000
      3       4.3947      2.00000
      4       4.5453      2.00000
      5       7.4287      0.00000
      6       9.0392      0.00000
      7       9.1605      0.00000
      8      13.3987      0.00000

 k-point    73 :       0.5000    0.4677    0.5323
  band No.  band energies     occupation
      1      -3.8169      2.00000
      2      -1.2078      2.00000
      3       4.2640      2.00000
      4       4.5148      2.00000
      5       7.5430      0.00000
      6       9.0125      0.00000
      7       9.2287      0.00000
      8      13.4681      0.00000

 k-point    74 :       0.5000    0.4597    0.5403
  band No.  band energies     occupation
      1      -3.7962      2.00000
      2      -1.1969      2.00000
      3       4.1124      2.00000
      4       4.4759      2.00000
      5       7.6701      0.00000
      6       8.9819      0.00000
      7       9.3205      0.00000
      8      13.5483      0.00000

 k-point    75 :       0.5000    0.4516    0.5484
  band No.  band energies     occupation
      1      -3.7712      2.00000
      2      -1.1840      2.00000
      3       3.9457      2.00000
      4       4.4280      2.00000
      5       7.8015      0.00000
      6       8.9490      0.00000
      7       9.4351      0.00000
      8      13.6313      0.00000

 k-point    76 :       0.5000    0.4435    0.5565
  band No.  band energies     occupation
      1      -3.7417      2.00000
      2      -1.1693      2.00000
      3       3.7700      2.00000
      4       4.3718      2.00000
      5       7.9310      0.00000
      6       8.9161      0.00000
      7       9.5774      0.00000
      8      13.7069      0.00000

 k-point    77 :       0.5000    0.4355    0.5645
  band No.  band energies     occupation
      1      -3.7077      2.00000
      2      -1.1530      2.00000
      3       3.5890      2.00000
      4       4.3073      2.00000
      5       8.0546      0.00000
      6       8.8854      0.00000
      7       9.7471      0.00000
      8      13.7633      0.00000

 k-point    78 :       0.5000    0.4274    0.5726
  band No.  band energies     occupation
      1      -3.6693      2.00000
      2      -1.1355      2.00000
      3       3.4052      2.00000
      4       4.2347      2.00000
      5       8.1701      0.00000
      6       8.8576      0.00000
      7       9.9436      0.00000
      8      13.7877      0.00000

 k-point    79 :       0.5000    0.4194    0.5806
  band No.  band energies     occupation
      1      -3.6264      2.00000
      2      -1.1172      2.00000
      3       3.2220      2.00000
      4       4.1547      2.00000
      5       8.2782      0.00000
      6       8.8353      0.00000
      7      10.1626      0.00000
      8      13.7726      0.00000

 k-point    80 :       0.5000    0.4113    0.5887
  band No.  band energies     occupation
      1      -3.5792      2.00000
      2      -1.0986      2.00000
      3       3.0411      2.00000
      4       4.0677      2.00000
      5       8.3796      0.00000
      6       8.8191      0.00000
      7      10.4023      0.00000
      8      13.7273      0.00000

 k-point    81 :       0.5000    0.4032    0.5968
  band No.  band energies     occupation
      1      -3.5276      2.00000
      2      -1.0802      2.00000
      3       2.8639      2.00000
      4       3.9737      2.00000
      5       8.4760      0.00000
      6       8.8099      0.00000
      7      10.6597      0.00000
      8      13.6212      0.00000

 k-point    82 :       0.5000    0.3952    0.6048
  band No.  band energies     occupation
      1      -3.4717      2.00000
      2      -1.0629      2.00000
      3       2.6925      2.00000
      4       3.8741      2.00000
      5       8.5691      0.00000
      6       8.8081      0.00000
      7      10.9322      0.00000
      8      13.3962      0.00000

 k-point    83 :       0.5000    0.3871    0.6129
  band No.  band energies     occupation
      1      -3.4116      2.00000
      2      -1.0475      2.00000
      3       2.5281      2.00000
      4       3.7686      2.00000
      5       8.6586      0.00000
      6       8.8135      0.00000
      7      11.2166      0.00000
      8      13.1777      0.00000

 k-point    84 :       0.5000    0.3790    0.6210
  band No.  band energies     occupation
      1      -3.3474      2.00000
      2      -1.0348      2.00000
      3       2.3723      2.00000
      4       3.6592      2.00000
      5       8.7491      0.00000
      6       8.8278      0.00000
      7      11.5122      0.00000
      8      12.9542      0.00000

 k-point    85 :       0.5000    0.3710    0.6290
  band No.  band energies     occupation
      1      -3.2790      2.00000
      2      -1.0261      2.00000
      3       2.2267      2.00000
      4       3.5460      2.00000
      5       8.8399      0.00000
      6       8.8503      0.00000
      7      11.8168      0.00000
      8      12.7431      0.00000

 k-point    86 :       0.5000    0.3629    0.6371
  band No.  band energies     occupation
      1      -3.2066      2.00000
      2      -1.0225      2.00000
      3       2.0930      2.00000
      4       3.4297      2.00000
      5       8.8819      0.00000
      6       8.9318      0.00000
      7      12.1309      0.00000
      8      12.5385      0.00000

 k-point    87 :       0.5000    0.3548    0.6452
  band No.  band energies     occupation
      1      -3.1303      2.00000
      2      -1.0254      2.00000
      3       1.9724      2.00000
      4       3.3111      2.00000
      5       8.9206      0.00000
      6       9.0253      0.00000
      7      12.3364      0.00000
      8      12.4498      0.00000

 k-point    88 :       0.5000    0.3468    0.6532
  band No.  band energies     occupation
      1      -3.0503      2.00000
      2      -1.0361      2.00000
      3       1.8664      2.00000
      4       3.1909      2.00000
      5       8.9669      0.00000
      6       9.1206      0.00000
      7      12.1411      0.00000
      8      12.5348      0.00000

 k-point    89 :       0.5000    0.3387    0.6613
  band No.  band energies     occupation
      1      -2.9666      2.00000
      2      -1.0558      2.00000
      3       1.7767      2.00000
      4       3.0698      2.00000
      5       9.0211      0.00000
      6       9.2183      0.00000
      7      11.9507      0.00000
      8      12.3648      0.00000

 k-point    90 :       0.5000    0.3306    0.6694
  band No.  band energies     occupation
      1      -2.8794      2.00000
      2      -1.0854      2.00000
      3       1.7041      2.00000
      4       2.9485      2.00000
      5       9.0820      0.00000
      6       9.3182      0.00000
      7      11.7651      0.00000
      8      12.1960      0.00000

 k-point    91 :       0.5000    0.3226    0.6774
  band No.  band energies     occupation
      1      -2.7888      2.00000
      2      -1.1255      2.00000
      3       1.6497      2.00000
      4       2.8278      2.00000
      5       9.1507      0.00000
      6       9.4204      0.00000
      7      11.5864      0.00000
      8      12.0293      0.00000

 k-point    92 :       0.5000    0.3145    0.6855
  band No.  band energies     occupation
      1      -2.6952      2.00000
      2      -1.1764      2.00000
      3       1.6134      2.00000
      4       2.7084      2.00000
      5       9.2260      0.00000
      6       9.5246      0.00000
      7      11.4143      0.00000
      8      11.8647      0.00000

 k-point    93 :       0.5000    0.3065    0.6935
  band No.  band energies     occupation
      1      -2.5986      2.00000
      2      -1.2377      2.00000
      3       1.5952      2.00000
      4       2.5908      2.00000
      5       9.3092      0.00000
      6       9.6300      0.00000
      7      11.2497      0.00000
      8      11.7031      0.00000

 k-point    94 :       0.5000    0.2984    0.7016
  band No.  band energies     occupation
      1      -2.4995      2.00000
      2      -1.3089      2.00000
      3       1.5939      2.00000
      4       2.4755      2.00000
      5       9.3965      0.00000
      6       9.7355      0.00000
      7      11.0927      0.00000
      8      11.5447      0.00000

 k-point    95 :       0.5000    0.2903    0.7097
  band No.  band energies     occupation
      1      -2.3981      2.00000
      2      -1.3887      2.00000
      3       1.6090      2.00000
      4       2.3637      2.00000
      5       9.4895      0.00000
      6       9.8387      0.00000
      7      10.9479      0.00000
      8      11.3906      0.00000

 k-point    96 :       0.5000    0.2823    0.7177
  band No.  band energies     occupation
      1      -2.2948      2.00000
      2      -1.4760      2.00000
      3       1.6390      2.00000
      4       2.2559      2.00000
      5       9.5870      0.00000
      6       9.9347      0.00000
      7      10.8193      0.00000
      8      11.2413      0.00000

 k-point    97 :       0.5000    0.2742    0.7258
  band No.  band energies     occupation
      1      -2.1901      2.00000
      2      -1.5694      2.00000
      3       1.6824      2.00000
      4       2.1528      2.00000
      5       9.6880      0.00000
      6      10.0131      0.00000
      7      10.7175      0.00000
      8      11.0983      0.00000

 k-point    98 :       0.5000    0.2661    0.7339
  band No.  band energies     occupation
      1      -2.0845      2.00000
      2      -1.6674      2.00000
      3       1.7379      2.00000
      4       2.0552      2.00000
      5       9.7903      0.00000
      6      10.0555      0.00000
      7      10.6617      0.00000
      8      10.9634      0.00000

 k-point    99 :       0.5000    0.2581    0.7419
  band No.  band energies     occupation
      1      -1.9785      2.00000
      2      -1.7690      2.00000
      3       1.8042      2.00000
      4       1.9639      2.00000
      5       9.8902      0.00000
      6      10.0422      0.00000
      7      10.6708      0.00000
      8      10.8405      0.00000

 k-point   100 :       0.5000    0.2500    0.7500
  band No.  band energies     occupation
      1      -1.8730      2.00000
      2      -1.8730      2.00000
      3       1.8801      2.00000
      4       1.8801      2.00000
      5       9.9806      0.00000
      6       9.9806      0.00000
      7      10.7381      0.00000
      8      10.7381      0.00000

 k-point   101 :       0.5000    0.2386    0.7386
  band No.  band energies     occupation
      1      -1.8740      2.00000
      2      -1.8740      2.00000
      3       1.8842      2.00000
      4       1.8842      2.00000
      5       9.8937      0.00000
      6       9.8937      0.00000
      7      10.8285      0.00000
      8      10.8286      0.00000

 k-point   102 :       0.5000    0.2273    0.7273
  band No.  band energies     occupation
      1      -1.8770      2.00000
      2      -1.8770      2.00000
      3       1.8965      2.00000
      4       1.8965      2.00000
      5       9.7017      0.00000
      6       9.7018      0.00000
      7      11.0327      0.00000
      8      11.0327      0.00000

 k-point   103 :       0.5000    0.2159    0.7159
  band No.  band energies     occupation
      1      -1.8817      2.00000
      2      -1.8817      2.00000
      3       1.9171      2.00000
      4       1.9171      2.00000
      5       9.4751      0.00000
      6       9.4751      0.00000
      7      11.2815      0.00000
      8      11.2815      0.00000

 k-point   104 :       0.5000    0.2045    0.7045
  band No.  band energies     occupation
      1      -1.8880      2.00000
      2      -1.8880      2.00000
      3       1.9457      2.00000
      4       1.9457      2.00000
      5       9.2382      0.00000
      6       9.2382      0.00000
      7      11.5496      0.00000
      8      11.5496      0.00000

 k-point   105 :       0.5000    0.1932    0.6932
  band No.  band energies     occupation
      1      -1.8959      2.00000
      2      -1.8959      2.00000
      3       1.9818      2.00000
      4       1.9818      2.00000
      5       8.9997      0.00000
      6       8.9997      0.00000
      7      11.8281      0.00000
      8      11.8281      0.00000

 k-point   106 :       0.5000    0.1818    0.6818
  band No.  band energies     occupation
      1      -1.9050      2.00000
      2      -1.9050      2.00000
      3       2.0251      2.00000
      4       2.0251      2.00000
      5       8.7635      0.00000
      6       8.7635      0.00000
      7      12.1134      0.00000
      8      12.1135      0.00000

 k-point   107 :       0.5000    0.1705    0.6705
  band No.  band energies     occupation
      1      -1.9153      2.00000
      2      -1.9153      2.00000
      3       2.0751      2.00000
      4       2.0751      2.00000
      5       8.5318      0.00000
      6       8.5319      0.00000
      7      12.4056      0.00000
      8      12.4056      0.00000

 k-point   108 :       0.5000    0.1591    0.6591
  band No.  band energies     occupation
      1      -1.9263      2.00000
      2      -1.9263      2.00000
      3       2.1312      2.00000
      4       2.1312      2.00000
      5       8.3063      0.00000
      6       8.3063      0.00000
      7      12.6986      0.00000
      8      12.6987      0.00000

 k-point   109 :       0.5000    0.1477    0.6477
  band No.  band energies     occupation
      1      -1.9380      2.00000
      2      -1.9380      2.00000
      3       2.1925      2.00000
      4       2.1925      2.00000
      5       8.0865      0.00000
      6       8.0865      0.00000
      7      12.9947      0.00000
      8      12.9947      0.00000

 k-point   110 :       0.5000    0.1364    0.6364
  band No.  band energies     occupation
      1      -1.9501      2.00000
      2      -1.9501      2.00000
      3       2.2582      2.00000
      4       2.2582      2.00000
      5       7.8743      0.00000
      6       7.8743      0.00000
      7      13.2922      0.00000
      8      13.2923      0.00000

 k-point   111 :       0.5000    0.1250    0.6250
  band No.  band energies     occupation
      1      -1.9622      2.00000
      2      -1.9622      2.00000
      3       2.3276      2.00000
      4       2.3276      2.00000
      5       7.6707      0.00000
      6       7.6707      0.00000
      7      13.5903      0.00000
      8      13.5903      0.00000

 k-point   112 :       0.5000    0.1136    0.6136
  band No.  band energies     occupation
      1      -1.9741      2.00000
      2      -1.9741      2.00000
      3       2.3994      2.00000
      4       2.3994      2.00000
      5       7.4763      0.00000
      6       7.4763      0.00000
      7      13.8875      0.00000
      8      13.8875      0.00000

 k-point   113 :       0.5000    0.1023    0.6023
  band No.  band energies     occupation
      1      -1.9857      2.00000
      2      -1.9857      2.00000
      3       2.4725      2.00000
      4       2.4725      2.00000
      5       7.2929      0.00000
      6       7.2929      0.00000
      7      14.1822      0.00000
      8      14.1823      0.00000

 k-point   114 :       0.5000    0.0909    0.5909
  band No.  band energies     occupation
      1      -1.9966      2.00000
      2      -1.9966      2.00000
      3       2.5456      2.00000
      4       2.5456      2.00000
      5       7.1216      0.00000
      6       7.1216      0.00000
      7      14.4722      0.00000
      8      14.4722      0.00000

 k-point   115 :       0.5000    0.0795    0.5795
  band No.  band energies     occupation
      1      -2.0067      2.00000
      2      -2.0067      2.00000
      3       2.6171      2.00000
      4       2.6171      2.00000
      5       6.9640      0.00000
      6       6.9640      0.00000
      7      14.7546      0.00000
      8      14.7547      0.00000

 k-point   116 :       0.5000    0.0682    0.5682
  band No.  band energies     occupation
      1      -2.0158      2.00000
      2      -2.0158      2.00000
      3       2.6851      2.00000
      4       2.6852      2.00000
      5       6.8212      0.00000
      6       6.8212      0.00000
      7      15.0226      0.00000
      8      15.0226      0.00000

 k-point   117 :       0.5000    0.0568    0.5568
  band No.  band energies     occupation
      1      -2.0238      2.00000
      2      -2.0238      2.00000
      3       2.7478      2.00000
      4       2.7479      2.00000
      5       6.6954      0.00000
      6       6.6955      0.00000
      7      15.2689      0.00000
      8      15.2690      0.00000

 k-point   118 :       0.5000    0.0455    0.5455
  band No.  band energies     occupation
      1      -2.0304      2.00000
      2      -2.0304      2.00000
      3       2.8035      2.00000
      4       2.8035      2.00000
      5       6.5900      0.00000
      6       6.5900      0.00000
      7      15.4842      0.00000
      8      15.4842      0.00000

 k-point   119 :       0.5000    0.0341    0.5341
  band No.  band energies     occupation
      1      -2.0357      2.00000
      2      -2.0357      2.00000
      3       2.8493      2.00000
      4       2.8493      2.00000
      5       6.5042      0.00000
      6       6.5042      0.00000
      7      15.6514      0.00000
      8      15.6515      0.00000

 k-point   120 :       0.5000    0.0227    0.5227
  band No.  band energies     occupation
      1      -2.0395      2.00000
      2      -2.0395      2.00000
      3       2.8837      2.00000
      4       2.8838      2.00000
      5       6.4412      0.00000
      6       6.4413      0.00000
      7      15.7660      0.00000
      8      15.7660      0.00000


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


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

 pseudopotential strength for first ion, spin component:           1
 18.404  25.676  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.676  35.825  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.178  -0.000  -0.000   7.783  -0.000  -0.000
 -0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.783  -0.000
 -0.000  -0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.783
 -0.000  -0.000   7.783  -0.000  -0.000  14.510  -0.000  -0.000
 -0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.510  -0.000
 -0.000  -0.000  -0.000  -0.000   7.783  -0.000  -0.000  14.510
 total augmentation occupancy for first ion, spin component:           1
  6.290  -2.472   0.000   0.000   0.000  -0.000   0.000  -0.000
 -2.472   1.075   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   3.281   0.000   0.000  -0.789   0.000   0.000
  0.000   0.000   0.000   3.281   0.000  -0.000  -0.789  -0.000
 -0.000  -0.000  -0.000   0.000   3.281   0.000  -0.000  -0.789
  0.000   0.000  -0.789  -0.000  -0.000   0.198  -0.000   0.000
  0.000  -0.000   0.000  -0.789   0.000  -0.000   0.198  -0.000
 -0.000   0.000  -0.000  -0.000  -0.789  -0.000  -0.000   0.198


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


    CHARGE:  cpu time      0.0040: real time      0.0040
    FORLOC:  cpu time      0.0004: real time      0.0004
    FORNL :  cpu time      0.0417: real time      0.0417
    STRESS:  cpu time      0.0922: real time      0.0923
    FORCOR:  cpu time      0.0091: real time      0.0091
    FORHAR:  cpu time      0.0019: real time      0.0019
    MIXING:  cpu time      0.0003: real time      0.0003
    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     3.35895     3.35895     3.35895
  Ewald     -76.14861   -76.14861   -76.14861     0.00000     0.00000    -0.00000
  Hartree     4.88032     4.88032     4.88032    -0.00000    -0.00000    -0.00000
  E(xc)     -25.56170   -25.56170   -25.56170     0.00001     0.00001     0.00001
  Local     -29.17589   -29.17589   -29.17589     0.00005     0.00005     0.00005
  n-local    78.94388    79.92232    74.21427     2.34937    -1.18531     0.65372
  augment   -11.47297   -11.47297   -11.47297    -0.00004    -0.00004    -0.00004
  Kinetic    58.38693    56.01384    54.87702     3.52287    -0.75339     0.94295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00048    -0.00048    -0.00048     0.00000    -0.00000     0.00000
  in kB      -0.01926    -0.01926    -0.01926     0.00000    -0.00000     0.00000
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       40.09
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.716400040  2.716400040    -0.184067145  0.184067145  0.184067145
     2.716400040  0.000000000  2.716400040     0.184067145 -0.184067145  0.184067145
     2.716400040  2.716400040  0.000000000     0.184067145  0.184067145 -0.184067145

  length of vectors
     3.841569777  3.841569777  3.841569777     0.318813647  0.318813647  0.318813647


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.279E-05 0.279E-05 0.272E-05   0.194E-14 0.236E-15 0.270E-14   -.139E-16 0.208E-16 0.382E-16   -.565E-06 -.565E-06 -.565E-06
   -.279E-05 -.279E-05 -.272E-05   -.182E-14 -.613E-15 -.289E-14   0.694E-17 -.208E-16 -.312E-16   0.565E-06 0.565E-06 0.565E-06
 -----------------------------------------------------------------------------------------------
   0.128E-12 0.735E-13 -.115E-14   0.122E-15 -.376E-15 -.194E-15   -.694E-17 0.000E+00 0.694E-17   -.313E-14 -.634E-14 -.415E-14


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.71640      2.71640      2.71640        -0.000000     -0.000000     -0.000000
      4.07460      4.07460      4.07460         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  =       -11.46422808 eV

  energy  without entropy=      -11.46422808  energy(sigma->0) =      -11.46422808



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


    POTLOK:  cpu time      0.0600: real time      0.0600


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


 stress matrix after NEB project (eV)
     -0.00048     -0.00000      0.00000
      0.00000     -0.00048     -0.00000
     -0.00000     -0.00000     -0.00048
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.000835    0.000482
     LOOP+:  cpu time      5.2174: real time      5.2234
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    41777. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2853. kBytes
   fftplans  :       1184. kBytes
   grid      :       1806. kBytes
   one-center:          6. kBytes
   wavefun   :       5928. kBytes



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

                  Total CPU time used (sec):        5.533
                            User time (sec):        5.473
                          System time (sec):        0.060
                         Elapsed time (sec):        5.792

                   Maximum memory used (kb):      100216.
                   Average memory used (kb):          N/A

                          Minor page faults:        10807
                          Major page faults:            4
                 Voluntary context switches:         1078
