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


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


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

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

 POTCAR:    PAW_PBE Si 05Jan2001
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

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

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


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

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

 CHAIN: initializing optimizer

 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0

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



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


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

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

  Lattice vectors:

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


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.


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


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


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


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.


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


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


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


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


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


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


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


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


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

                                     Primitive cell

  volume of cell :      39.3660

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

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150

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

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

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



 KPOINTS: # No comment

Read explicit list of k-points.

 Found    150 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
  0.000000  0.000000  0.000000      0.000000
  0.011111  0.000000  0.011111      0.000000
  0.022222  0.000000  0.022222      0.000000
  0.033333  0.000000  0.033333      0.000000
  0.044444  0.000000  0.044444      0.000000
  0.055556  0.000000  0.055556      0.000000
  0.066667  0.000000  0.066667      0.000000
  0.077778  0.000000  0.077778      0.000000
  0.088889  0.000000  0.088889      0.000000
  0.100000  0.000000  0.100000      0.000000
  0.111111  0.000000  0.111111      0.000000
  0.122222  0.000000  0.122222      0.000000
  0.133333  0.000000  0.133333      0.000000
  0.144444  0.000000  0.144444      0.000000
  0.155556  0.000000  0.155556      0.000000
  0.166667  0.000000  0.166667      0.000000
  0.177778  0.000000  0.177778      0.000000
  0.188889  0.000000  0.188889      0.000000
  0.200000  0.000000  0.200000      0.000000
  0.211111  0.000000  0.211111      0.000000
  0.222222  0.000000  0.222222      0.000000
  0.233333  0.000000  0.233333      0.000000
  0.244444  0.000000  0.244444      0.000000
  0.255556  0.000000  0.255556      0.000000
  0.266667  0.000000  0.266667      0.000000
  0.277778  0.000000  0.277778      0.000000
  0.288889  0.000000  0.288889      0.000000
  0.300000  0.000000  0.300000      0.000000
  0.311111  0.000000  0.311111      0.000000
  0.322222  0.000000  0.322222      0.000000
  0.333333  0.000000  0.333333      0.000000
  0.344444  0.000000  0.344444      0.000000
  0.355556  0.000000  0.355556      0.000000
  0.366667  0.000000  0.366667      0.000000
  0.377778  0.000000  0.377778      0.000000
  0.388889  0.000000  0.388889      0.000000
  0.400000  0.000000  0.400000      0.000000
  0.411111  0.000000  0.411111      0.000000
  0.422222  0.000000  0.422222      0.000000
  0.433333  0.000000  0.433333      0.000000
  0.444444  0.000000  0.444444      0.000000
  0.455556  0.000000  0.455556      0.000000
  0.466667  0.000000  0.466667      0.000000
  0.477778  0.000000  0.477778      0.000000
  0.488889  0.000000  0.488889      0.000000
  0.500000  0.000000  0.500000      0.000000
  0.508333  0.016667  0.508333      0.000000
  0.516667  0.033333  0.516667      0.000000
  0.525000  0.050000  0.525000      0.000000
  0.533333  0.066667  0.533333      0.000000
  0.541667  0.083333  0.541667      0.000000
  0.550000  0.100000  0.550000      0.000000
  0.558333  0.116667  0.558333      0.000000
  0.566667  0.133333  0.566667      0.000000
  0.575000  0.150000  0.575000      0.000000
  0.583333  0.166667  0.583333      0.000000
  0.591667  0.183333  0.591667      0.000000
  0.600000  0.200000  0.600000      0.000000
  0.608333  0.216667  0.608333      0.000000
  0.616667  0.233333  0.616667      0.000000
  0.625000  0.250000  0.625000      0.000000
  0.375000  0.375000  0.750000      0.000000
  0.367188  0.367188  0.734375      0.000000
  0.359375  0.359375  0.718750      0.000000
  0.351562  0.351562  0.703125      0.000000
  0.343750  0.343750  0.687500      0.000000
  0.335938  0.335938  0.671875      0.000000
  0.328125  0.328125  0.656250      0.000000
  0.320312  0.320312  0.640625      0.000000
  0.312500  0.312500  0.625000      0.000000
  0.304688  0.304688  0.609375      0.000000
  0.296875  0.296875  0.593750      0.000000
  0.289062  0.289062  0.578125      0.000000
  0.281250  0.281250  0.562500      0.000000
  0.273438  0.273438  0.546875      0.000000
  0.265625  0.265625  0.531250      0.000000
  0.257812  0.257812  0.515625      0.000000
  0.250000  0.250000  0.500000      0.000000
  0.242188  0.242188  0.484375      0.000000
  0.234375  0.234375  0.468750      0.000000
  0.226562  0.226562  0.453125      0.000000
  0.218750  0.218750  0.437500      0.000000
  0.210938  0.210938  0.421875      0.000000
  0.203125  0.203125  0.406250      0.000000
  0.195312  0.195312  0.390625      0.000000
  0.187500  0.187500  0.375000      0.000000
  0.179688  0.179688  0.359375      0.000000
  0.171875  0.171875  0.343750      0.000000
  0.164062  0.164062  0.328125      0.000000
  0.156250  0.156250  0.312500      0.000000
  0.148438  0.148438  0.296875      0.000000
  0.140625  0.140625  0.281250      0.000000
  0.132812  0.132812  0.265625      0.000000
  0.125000  0.125000  0.250000      0.000000
  0.117188  0.117188  0.234375      0.000000
  0.109375  0.109375  0.218750      0.000000
  0.101562  0.101562  0.203125      0.000000
  0.093750  0.093750  0.187500      0.000000
  0.085938  0.085938  0.171875      0.000000
  0.078125  0.078125  0.156250      0.000000
  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

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.002915
 -0.026455  0.026455  0.026455      0.023324
 -0.052910  0.052910  0.052910      0.023324
 -0.079365  0.079365  0.079365      0.023324
  0.000000  0.000000  0.052910      0.017493
 -0.026455  0.026455  0.079365      0.069971
 -0.052910  0.052910  0.105820      0.069971
  0.105820 -0.105820 -0.052910      0.069971
  0.079365 -0.079365 -0.026455      0.069971
  0.052910 -0.052910  0.000000      0.034985
  0.000000  0.000000  0.105820      0.017493
 -0.026455  0.026455  0.132275      0.069971
  0.132275 -0.132275 -0.026455      0.069971
  0.105820 -0.105820  0.000000      0.034985
  0.000000  0.000000  0.158730      0.017493
  0.158730 -0.158730  0.000000      0.034985
 -0.000000  0.052910  0.105820      0.069971
  0.158730 -0.105820 -0.052910      0.139942
  0.185185 -0.132275 -0.026455      0.069971
  0.158730 -0.105820  0.000000      0.069971
  0.000000  0.000000  0.000000      0.000000
  0.000000  0.004115  0.000000      0.000000
  0.000000  0.008230  0.000000      0.000000
  0.000000  0.012346  0.000000      0.000000
  0.000000  0.016461  0.000000      0.000000
  0.000000  0.020576  0.000000      0.000000
  0.000000  0.024691  0.000000      0.000000
  0.000000  0.028807  0.000000      0.000000
  0.000000  0.032922  0.000000      0.000000
  0.000000  0.037037  0.000000      0.000000
  0.000000  0.041152  0.000000      0.000000
  0.000000  0.045267  0.000000      0.000000
  0.000000  0.049383  0.000000      0.000000
  0.000000  0.053498  0.000000      0.000000
  0.000000  0.057613  0.000000      0.000000
  0.000000  0.061728  0.000000      0.000000
  0.000000  0.065844  0.000000      0.000000
  0.000000  0.069959  0.000000      0.000000
  0.000000  0.074074  0.000000      0.000000
  0.000000  0.078189  0.000000      0.000000
  0.000000  0.082305  0.000000      0.000000
  0.000000  0.086420  0.000000      0.000000
  0.000000  0.090535  0.000000      0.000000
  0.000000  0.094650  0.000000      0.000000
  0.000000  0.098765  0.000000      0.000000
  0.000000  0.102881  0.000000      0.000000
  0.000000  0.106996  0.000000      0.000000
  0.000000  0.111111  0.000000      0.000000
  0.000000  0.115226  0.000000      0.000000
  0.000000  0.119342  0.000000      0.000000
  0.000000  0.123457  0.000000      0.000000
  0.000000  0.127572  0.000000      0.000000
  0.000000  0.131687  0.000000      0.000000
  0.000000  0.135802  0.000000      0.000000
  0.000000  0.139918  0.000000      0.000000
  0.000000  0.144033  0.000000      0.000000
  0.000000  0.148148  0.000000      0.000000
  0.000000  0.152263  0.000000      0.000000
  0.000000  0.156379  0.000000      0.000000
  0.000000  0.160494  0.000000      0.000000
  0.000000  0.164609  0.000000      0.000000
  0.000000  0.168724  0.000000      0.000000
  0.000000  0.172840  0.000000      0.000000
  0.000000  0.176955  0.000000      0.000000
  0.000000  0.181070  0.000000      0.000000
  0.000000  0.185185  0.000000      0.000000
  0.003086  0.185185  0.003086      0.000000
  0.006173  0.185185  0.006173      0.000000
  0.009259  0.185185  0.009259      0.000000
  0.012346  0.185185  0.012346      0.000000
  0.015432  0.185185  0.015432      0.000000
  0.018519  0.185185  0.018519      0.000000
  0.021605  0.185185  0.021605      0.000000
  0.024691  0.185185  0.024691      0.000000
  0.027778  0.185185  0.027778      0.000000
  0.030864  0.185185  0.030864      0.000000
  0.033951  0.185185  0.033951      0.000000
  0.037037  0.185185  0.037037      0.000000
  0.040123  0.185185  0.040123      0.000000
  0.043210  0.185185  0.043210      0.000000
  0.046296  0.185185  0.046296      0.000000
  0.138889  0.138889  0.000000      0.000000
  0.135995  0.135995  0.000000      0.000000
  0.133102  0.133102  0.000000      0.000000
  0.130208  0.130208  0.000000      0.000000
  0.127315  0.127315  0.000000      0.000000
  0.124421  0.124421  0.000000      0.000000
  0.121528  0.121528  0.000000      0.000000
  0.118634  0.118634  0.000000      0.000000
  0.115741  0.115741  0.000000      0.000000
  0.112847  0.112847  0.000000      0.000000
  0.109954  0.109954  0.000000      0.000000
  0.107060  0.107060  0.000000      0.000000
  0.104167  0.104167  0.000000      0.000000
  0.101273  0.101273  0.000000      0.000000
  0.098380  0.098380  0.000000      0.000000
  0.095486  0.095486  0.000000      0.000000
  0.092593  0.092593  0.000000      0.000000
  0.089699  0.089699  0.000000      0.000000
  0.086806  0.086806  0.000000      0.000000
  0.083912  0.083912  0.000000      0.000000
  0.081019  0.081019  0.000000      0.000000
  0.078125  0.078125  0.000000      0.000000
  0.075231  0.075231  0.000000      0.000000
  0.072338  0.072338  0.000000      0.000000
  0.069444  0.069444  0.000000      0.000000
  0.066551  0.066551  0.000000      0.000000
  0.063657  0.063657  0.000000      0.000000
  0.060764  0.060764  0.000000      0.000000
  0.057870  0.057870  0.000000      0.000000
  0.054977  0.054977  0.000000      0.000000
  0.052083  0.052083  0.000000      0.000000
  0.049190  0.049190  0.000000      0.000000
  0.046296  0.046296  0.000000      0.000000
  0.043403  0.043403  0.000000      0.000000
  0.040509  0.040509  0.000000      0.000000
  0.037616  0.037616  0.000000      0.000000
  0.034722  0.034722  0.000000      0.000000
  0.031829  0.031829  0.000000      0.000000
  0.028935  0.028935  0.000000      0.000000
  0.026042  0.026042  0.000000      0.000000
  0.023148  0.023148  0.000000      0.000000
  0.020255  0.020255  0.000000      0.000000
  0.017361  0.017361  0.000000      0.000000
  0.014468  0.014468  0.000000      0.000000
  0.011574  0.011574  0.000000      0.000000
  0.008681  0.008681  0.000000      0.000000
  0.005787  0.005787  0.000000      0.000000
  0.002894  0.002894  0.000000      0.000000
  0.000000  0.000000  0.000000      0.000000
  0.002374  0.002374  0.002374      0.000000
  0.004748  0.004748  0.004748      0.000000
  0.007123  0.007123  0.007123      0.000000
  0.009497  0.009497  0.009497      0.000000
  0.011871  0.011871  0.011871      0.000000
  0.014245  0.014245  0.014245      0.000000
  0.016619  0.016619  0.016619      0.000000
  0.018993  0.018993  0.018993      0.000000
  0.021368  0.021368  0.021368      0.000000
  0.023742  0.023742  0.023742      0.000000
  0.026116  0.026116  0.026116      0.000000
  0.028490  0.028490  0.028490      0.000000
  0.030864  0.030864  0.030864      0.000000
  0.033238  0.033238  0.033238      0.000000
  0.035613  0.035613  0.035613      0.000000
  0.037987  0.037987  0.037987      0.000000
  0.040361  0.040361  0.040361      0.000000
  0.042735  0.042735  0.042735      0.000000
  0.045109  0.045109  0.045109      0.000000
  0.047483  0.047483  0.047483      0.000000



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




 Dimension of arrays:
   k-points           NKPTS =    150   k-points in BZ     NKDIM =    150   number of bands    NBANDS=      9
   number of dos      NEDOS =    100   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3678
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   32
   support grid    NGXF=    32 NGYF=   32 NGZF=   32
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   6.97,  6.97,  6.97 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.93, 13.93, 13.93 a.u.

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

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  250.0 eV  18.37 Ry    4.29 a.u.   4.92  4.92  4.92*2*pi/ulx,y,z
   ENINI  =  250.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  4; NELMDL= -5     # of ELM steps
   EDIFF  = 0.2E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.2E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.333E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.56E-07  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

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

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      T    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PS    GGA type
   LEXCH   =    14    internal setting for exchange type
   LIBXC   =     F    Libxc
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

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

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            5
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150



 k-points in units of 2pi/SCALE and weight: # No comment
   0.00000000  0.00000000  0.00000000       0.003
  -0.02645503  0.02645503  0.02645503       0.023
  -0.05291005  0.05291005  0.05291005       0.023
  -0.07936508  0.07936508  0.07936508       0.023
   0.00000000  0.00000000  0.05291005       0.017
  -0.02645503  0.02645503  0.07936508       0.070
  -0.05291005  0.05291005  0.10582011       0.070
   0.10582011 -0.10582011 -0.05291005       0.070
   0.07936508 -0.07936508 -0.02645503       0.070
   0.05291005 -0.05291005  0.00000000       0.035
   0.00000000  0.00000000  0.10582011       0.017
  -0.02645503  0.02645503  0.13227513       0.070
   0.13227513 -0.13227513 -0.02645503       0.070
   0.10582011 -0.10582011  0.00000000       0.035
   0.00000000  0.00000000  0.15873016       0.017
   0.15873016 -0.15873016  0.00000000       0.035
  -0.00000000  0.05291005  0.10582011       0.070
   0.15873016 -0.10582011 -0.05291005       0.140
   0.18518519 -0.13227513 -0.02645503       0.070
   0.15873016 -0.10582011  0.00000000       0.070
   0.00000000  0.00000000  0.00000000       0.000
   0.00000000  0.00411523  0.00000000       0.000
   0.00000000  0.00823045  0.00000000       0.000
   0.00000000  0.01234568  0.00000000       0.000
   0.00000000  0.01646091  0.00000000       0.000
   0.00000000  0.02057613  0.00000000       0.000
   0.00000000  0.02469136  0.00000000       0.000
   0.00000000  0.02880658  0.00000000       0.000
   0.00000000  0.03292181  0.00000000       0.000
   0.00000000  0.03703704  0.00000000       0.000
   0.00000000  0.04115226  0.00000000       0.000
   0.00000000  0.04526749  0.00000000       0.000
   0.00000000  0.04938272  0.00000000       0.000
   0.00000000  0.05349794  0.00000000       0.000
   0.00000000  0.05761317  0.00000000       0.000
   0.00000000  0.06172840  0.00000000       0.000
   0.00000000  0.06584362  0.00000000       0.000
   0.00000000  0.06995885  0.00000000       0.000
   0.00000000  0.07407407  0.00000000       0.000
   0.00000000  0.07818930  0.00000000       0.000
   0.00000000  0.08230453  0.00000000       0.000
   0.00000000  0.08641975  0.00000000       0.000
   0.00000000  0.09053498  0.00000000       0.000
   0.00000000  0.09465021  0.00000000       0.000
   0.00000000  0.09876543  0.00000000       0.000
   0.00000000  0.10288066  0.00000000       0.000
   0.00000000  0.10699588  0.00000000       0.000
   0.00000000  0.11111111  0.00000000       0.000
   0.00000000  0.11522634  0.00000000       0.000
   0.00000000  0.11934156  0.00000000       0.000
   0.00000000  0.12345679  0.00000000       0.000
   0.00000000  0.12757202  0.00000000       0.000
   0.00000000  0.13168724  0.00000000       0.000
   0.00000000  0.13580247  0.00000000       0.000
   0.00000000  0.13991770  0.00000000       0.000
   0.00000000  0.14403292  0.00000000       0.000
   0.00000000  0.14814815  0.00000000       0.000
   0.00000000  0.15226337  0.00000000       0.000
   0.00000000  0.15637860  0.00000000       0.000
   0.00000000  0.16049383  0.00000000       0.000
   0.00000000  0.16460905  0.00000000       0.000
   0.00000000  0.16872428  0.00000000       0.000
   0.00000000  0.17283951  0.00000000       0.000
   0.00000000  0.17695473  0.00000000       0.000
   0.00000000  0.18106996  0.00000000       0.000
   0.00000000  0.18518519  0.00000000       0.000
   0.00308642  0.18518519  0.00308642       0.000
   0.00617284  0.18518519  0.00617284       0.000
   0.00925926  0.18518519  0.00925926       0.000
   0.01234568  0.18518518  0.01234568       0.000
   0.01543210  0.18518519  0.01543210       0.000
   0.01851852  0.18518519  0.01851852       0.000
   0.02160494  0.18518518  0.02160494       0.000
   0.02469136  0.18518519  0.02469136       0.000
   0.02777778  0.18518519  0.02777778       0.000
   0.03086420  0.18518518  0.03086420       0.000
   0.03395062  0.18518519  0.03395062       0.000
   0.03703704  0.18518519  0.03703704       0.000
   0.04012346  0.18518519  0.04012346       0.000
   0.04320988  0.18518519  0.04320988       0.000
   0.04629630  0.18518519  0.04629630       0.000
   0.13888889  0.13888889  0.00000000       0.000
   0.13599537  0.13599537  0.00000000       0.000
   0.13310185  0.13310185  0.00000000       0.000
   0.13020833  0.13020833  0.00000000       0.000
   0.12731481  0.12731481  0.00000000       0.000
   0.12442130  0.12442130  0.00000000       0.000
   0.12152778  0.12152778  0.00000000       0.000
   0.11863426  0.11863426  0.00000000       0.000
   0.11574074  0.11574074  0.00000000       0.000
   0.11284722  0.11284722  0.00000000       0.000
   0.10995370  0.10995370  0.00000000       0.000
   0.10706019  0.10706019  0.00000000       0.000
   0.10416667  0.10416667  0.00000000       0.000
   0.10127315  0.10127315  0.00000000       0.000
   0.09837963  0.09837963  0.00000000       0.000
   0.09548611  0.09548611  0.00000000       0.000
   0.09259259  0.09259259  0.00000000       0.000
   0.08969907  0.08969907  0.00000000       0.000
   0.08680556  0.08680556  0.00000000       0.000
   0.08391204  0.08391204  0.00000000       0.000
   0.08101852  0.08101852  0.00000000       0.000
   0.07812500  0.07812500  0.00000000       0.000
   0.07523148  0.07523148  0.00000000       0.000
   0.07233796  0.07233796  0.00000000       0.000
   0.06944444  0.06944444  0.00000000       0.000
   0.06655093  0.06655093  0.00000000       0.000
   0.06365741  0.06365741  0.00000000       0.000
   0.06076389  0.06076389  0.00000000       0.000
   0.05787037  0.05787037  0.00000000       0.000
   0.05497685  0.05497685  0.00000000       0.000
   0.05208333  0.05208333  0.00000000       0.000
   0.04918981  0.04918981  0.00000000       0.000
   0.04629630  0.04629630  0.00000000       0.000
   0.04340278  0.04340278  0.00000000       0.000
   0.04050926  0.04050926  0.00000000       0.000
   0.03761574  0.03761574  0.00000000       0.000
   0.03472222  0.03472222  0.00000000       0.000
   0.03182870  0.03182870  0.00000000       0.000
   0.02893519  0.02893519  0.00000000       0.000
   0.02604167  0.02604167  0.00000000       0.000
   0.02314815  0.02314815  0.00000000       0.000
   0.02025463  0.02025463  0.00000000       0.000
   0.01736111  0.01736111  0.00000000       0.000
   0.01446759  0.01446759  0.00000000       0.000
   0.01157407  0.01157407  0.00000000       0.000
   0.00868056  0.00868056  0.00000000       0.000
   0.00578704  0.00578704  0.00000000       0.000
   0.00289352  0.00289352  0.00000000       0.000
   0.00000000  0.00000000  0.00000000       0.000
   0.00237417  0.00237417  0.00237417       0.000
   0.00474834  0.00474834  0.00474834       0.000
   0.00712251  0.00712251  0.00712251       0.000
   0.00949668  0.00949668  0.00949668       0.000
   0.01187085  0.01187085  0.01187085       0.000
   0.01424501  0.01424501  0.01424501       0.000
   0.01661918  0.01661918  0.01661918       0.000
   0.01899335  0.01899335  0.01899335       0.000
   0.02136752  0.02136752  0.02136752       0.000
   0.02374169  0.02374169  0.02374169       0.000
   0.02611586  0.02611586  0.02611586       0.000
   0.02849003  0.02849003  0.02849003       0.000
   0.03086420  0.03086420  0.03086420       0.000
   0.03323837  0.03323837  0.03323837       0.000
   0.03561254  0.03561254  0.03561254       0.000
   0.03798670  0.03798670  0.03798670       0.000
   0.04036087  0.04036087  0.04036087       0.000
   0.04273504  0.04273504  0.04273504       0.000
   0.04510921  0.04510921  0.04510921       0.000
   0.04748338  0.04748338  0.04748338       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
   0.00000000  0.00000000  0.00000000       0.000
   0.01111111  0.00000000  0.01111111       0.000
   0.02222222  0.00000000  0.02222222       0.000
   0.03333333  0.00000000  0.03333333       0.000
   0.04444444  0.00000000  0.04444444       0.000
   0.05555556  0.00000000  0.05555556       0.000
   0.06666667  0.00000000  0.06666667       0.000
   0.07777778  0.00000000  0.07777778       0.000
   0.08888889  0.00000000  0.08888889       0.000
   0.10000000  0.00000000  0.10000000       0.000
   0.11111111  0.00000000  0.11111111       0.000
   0.12222222  0.00000000  0.12222222       0.000
   0.13333333  0.00000000  0.13333333       0.000
   0.14444444  0.00000000  0.14444444       0.000
   0.15555556  0.00000000  0.15555556       0.000
   0.16666667  0.00000000  0.16666667       0.000
   0.17777778  0.00000000  0.17777778       0.000
   0.18888889  0.00000000  0.18888889       0.000
   0.20000000  0.00000000  0.20000000       0.000
   0.21111111  0.00000000  0.21111111       0.000
   0.22222222  0.00000000  0.22222222       0.000
   0.23333333  0.00000000  0.23333333       0.000
   0.24444444  0.00000000  0.24444444       0.000
   0.25555556  0.00000000  0.25555556       0.000
   0.26666667  0.00000000  0.26666667       0.000
   0.27777778  0.00000000  0.27777778       0.000
   0.28888889  0.00000000  0.28888889       0.000
   0.30000000  0.00000000  0.30000000       0.000
   0.31111111  0.00000000  0.31111111       0.000
   0.32222222  0.00000000  0.32222222       0.000
   0.33333333  0.00000000  0.33333333       0.000
   0.34444444  0.00000000  0.34444444       0.000
   0.35555556  0.00000000  0.35555556       0.000
   0.36666667  0.00000000  0.36666667       0.000
   0.37777778  0.00000000  0.37777778       0.000
   0.38888889  0.00000000  0.38888889       0.000
   0.40000000  0.00000000  0.40000000       0.000
   0.41111111  0.00000000  0.41111111       0.000
   0.42222222  0.00000000  0.42222222       0.000
   0.43333333  0.00000000  0.43333333       0.000
   0.44444444  0.00000000  0.44444444       0.000
   0.45555556  0.00000000  0.45555556       0.000
   0.46666667  0.00000000  0.46666667       0.000
   0.47777778  0.00000000  0.47777778       0.000
   0.48888889  0.00000000  0.48888889       0.000
   0.50000000  0.00000000  0.50000000       0.000
   0.50833333  0.01666667  0.50833333       0.000
   0.51666667  0.03333333  0.51666667       0.000
   0.52500000  0.05000000  0.52500000       0.000
   0.53333333  0.06666667  0.53333333       0.000
   0.54166667  0.08333333  0.54166667       0.000
   0.55000000  0.10000000  0.55000000       0.000
   0.55833333  0.11666667  0.55833333       0.000
   0.56666667  0.13333333  0.56666667       0.000
   0.57500000  0.15000000  0.57500000       0.000
   0.58333333  0.16666667  0.58333333       0.000
   0.59166667  0.18333333  0.59166667       0.000
   0.60000000  0.20000000  0.60000000       0.000
   0.60833333  0.21666667  0.60833333       0.000
   0.61666667  0.23333333  0.61666667       0.000
   0.62500000  0.25000000  0.62500000       0.000
   0.37500000  0.37500000  0.75000000       0.000
   0.36718750  0.36718750  0.73437500       0.000
   0.35937500  0.35937500  0.71875000       0.000
   0.35156250  0.35156250  0.70312500       0.000
   0.34375000  0.34375000  0.68750000       0.000
   0.33593750  0.33593750  0.67187500       0.000
   0.32812500  0.32812500  0.65625000       0.000
   0.32031250  0.32031250  0.64062500       0.000
   0.31250000  0.31250000  0.62500000       0.000
   0.30468750  0.30468750  0.60937500       0.000
   0.29687500  0.29687500  0.59375000       0.000
   0.28906250  0.28906250  0.57812500       0.000
   0.28125000  0.28125000  0.56250000       0.000
   0.27343750  0.27343750  0.54687500       0.000
   0.26562500  0.26562500  0.53125000       0.000
   0.25781250  0.25781250  0.51562500       0.000
   0.25000000  0.25000000  0.50000000       0.000
   0.24218750  0.24218750  0.48437500       0.000
   0.23437500  0.23437500  0.46875000       0.000
   0.22656250  0.22656250  0.45312500       0.000
   0.21875000  0.21875000  0.43750000       0.000
   0.21093750  0.21093750  0.42187500       0.000
   0.20312500  0.20312500  0.40625000       0.000
   0.19531250  0.19531250  0.39062500       0.000
   0.18750000  0.18750000  0.37500000       0.000
   0.17968750  0.17968750  0.35937500       0.000
   0.17187500  0.17187500  0.34375000       0.000
   0.16406250  0.16406250  0.32812500       0.000
   0.15625000  0.15625000  0.31250000       0.000
   0.14843750  0.14843750  0.29687500       0.000
   0.14062500  0.14062500  0.28125000       0.000
   0.13281250  0.13281250  0.26562500       0.000
   0.12500000  0.12500000  0.25000000       0.000
   0.11718750  0.11718750  0.23437500       0.000
   0.10937500  0.10937500  0.21875000       0.000
   0.10156250  0.10156250  0.20312500       0.000
   0.09375000  0.09375000  0.18750000       0.000
   0.08593750  0.08593750  0.17187500       0.000
   0.07812500  0.07812500  0.15625000       0.000
   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

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

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



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point   2 :   0.1429 0.0000 0.0000  plane waves:     338
 k-point   3 :   0.2857 0.0000 0.0000  plane waves:     353
 k-point   4 :   0.4286 0.0000 0.0000  plane waves:     356
 k-point   5 :   0.1429 0.1429 0.0000  plane waves:     347
 k-point   6 :   0.2857 0.1429 0.0000  plane waves:     350
 k-point   7 :   0.4286 0.1429 0.0000  plane waves:     349
 k-point   8 :  -0.4286 0.1429 0.0000  plane waves:     359
 k-point   9 :  -0.2857 0.1429 0.0000  plane waves:     356
 k-point  10 :  -0.1429 0.1429 0.0000  plane waves:     349
 k-point  11 :   0.2857 0.2857 0.0000  plane waves:     347
 k-point  12 :   0.4286 0.2857 0.0000  plane waves:     346
 k-point  13 :  -0.4286 0.2857 0.0000  plane waves:     359
 k-point  14 :  -0.2857 0.2857 0.0000  plane waves:     357
 k-point  15 :   0.4286 0.4286 0.0000  plane waves:     351
 k-point  16 :  -0.4286 0.4286 0.0000  plane waves:     359
 k-point  17 :   0.4286 0.2857 0.1429  plane waves:     350
 k-point  18 :  -0.4286 0.2857 0.1429  plane waves:     355
 k-point  19 :  -0.4286 0.4286 0.1429  plane waves:     354
 k-point  20 :  -0.2857 0.4286 0.1429  plane waves:     357
 k-point  21 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point  22 :   0.0111 0.0000 0.0111  plane waves:     339
 k-point  23 :   0.0222 0.0000 0.0222  plane waves:     339
 k-point  24 :   0.0333 0.0000 0.0333  plane waves:     335
 k-point  25 :   0.0444 0.0000 0.0444  plane waves:     335
 k-point  26 :   0.0556 0.0000 0.0556  plane waves:     335
 k-point  27 :   0.0667 0.0000 0.0667  plane waves:     335
 k-point  28 :   0.0778 0.0000 0.0778  plane waves:     335
 k-point  29 :   0.0889 0.0000 0.0889  plane waves:     335
 k-point  30 :   0.1000 0.0000 0.1000  plane waves:     339
 k-point  31 :   0.1111 0.0000 0.1111  plane waves:     339
 k-point  32 :   0.1222 0.0000 0.1222  plane waves:     339
 k-point  33 :   0.1333 0.0000 0.1333  plane waves:     347
 k-point  34 :   0.1444 0.0000 0.1444  plane waves:     347
 k-point  35 :   0.1556 0.0000 0.1556  plane waves:     351
 k-point  36 :   0.1667 0.0000 0.1667  plane waves:     351
 k-point  37 :   0.1778 0.0000 0.1778  plane waves:     351
 k-point  38 :   0.1889 0.0000 0.1889  plane waves:     347
 k-point  39 :   0.2000 0.0000 0.2000  plane waves:     347
 k-point  40 :   0.2111 0.0000 0.2111  plane waves:     347
 k-point  41 :   0.2222 0.0000 0.2222  plane waves:     347
 k-point  42 :   0.2333 0.0000 0.2333  plane waves:     347
 k-point  43 :   0.2444 0.0000 0.2444  plane waves:     351
 k-point  44 :   0.2556 0.0000 0.2556  plane waves:     351
 k-point  45 :   0.2667 0.0000 0.2667  plane waves:     347
 k-point  46 :   0.2778 0.0000 0.2778  plane waves:     347
 k-point  47 :   0.2889 0.0000 0.2889  plane waves:     347
 k-point  48 :   0.3000 0.0000 0.3000  plane waves:     347
 k-point  49 :   0.3111 0.0000 0.3111  plane waves:     347
 k-point  50 :   0.3222 0.0000 0.3222  plane waves:     347
 k-point  51 :   0.3333 0.0000 0.3333  plane waves:     355
 k-point  52 :   0.3444 0.0000 0.3444  plane waves:     351
 k-point  53 :   0.3556 0.0000 0.3556  plane waves:     351
 k-point  54 :   0.3667 0.0000 0.3667  plane waves:     351
 k-point  55 :   0.3778 0.0000 0.3778  plane waves:     351
 k-point  56 :   0.3889 0.0000 0.3889  plane waves:     351
 k-point  57 :   0.4000 0.0000 0.4000  plane waves:     359
 k-point  58 :   0.4111 0.0000 0.4111  plane waves:     351
 k-point  59 :   0.4222 0.0000 0.4222  plane waves:     351
 k-point  60 :   0.4333 0.0000 0.4333  plane waves:     351
 k-point  61 :   0.4444 0.0000 0.4444  plane waves:     351
 k-point  62 :   0.4556 0.0000 0.4556  plane waves:     343
 k-point  63 :   0.4667 0.0000 0.4667  plane waves:     343
 k-point  64 :   0.4778 0.0000 0.4778  plane waves:     343
 k-point  65 :   0.4889 0.0000 0.4889  plane waves:     342
 k-point  66 :   0.5000 0.0000 0.5000  plane waves:     342
 k-point  67 :   0.5083 0.0167 0.5083  plane waves:     342
 k-point  68 :   0.5167 0.0333 0.5167  plane waves:     342
 k-point  69 :   0.5250 0.0500 0.5250  plane waves:     346
 k-point  70 :   0.5333 0.0667 0.5333  plane waves:     346
 k-point  71 :   0.5417 0.0833 0.5417  plane waves:     351
 k-point  72 :   0.5500 0.1000 0.5500  plane waves:     357
 k-point  73 :   0.5583 0.1167 0.5583  plane waves:     357
 k-point  74 :   0.5667 0.1333 0.5667  plane waves:     359
 k-point  75 :   0.5750 0.1500 0.5750  plane waves:     359
 k-point  76 :   0.5833 0.1667 0.5833  plane waves:     359
 k-point  77 :   0.5917 0.1833 0.5917  plane waves:     359
 k-point  78 :   0.6000 0.2000 0.6000  plane waves:     359
 k-point  79 :   0.6083 0.2167 0.6083  plane waves:     359
 k-point  80 :   0.6167 0.2333 0.6167  plane waves:     363
 k-point  81 :   0.6250 0.2500 0.6250  plane waves:     363
 k-point  82 :   0.3750 0.3750 0.7500  plane waves:     363
 k-point  83 :   0.3672 0.3672 0.7344  plane waves:     363
 k-point  84 :   0.3594 0.3594 0.7188  plane waves:     355
 k-point  85 :   0.3516 0.3516 0.7031  plane waves:     353
 k-point  86 :   0.3438 0.3438 0.6875  plane waves:     353
 k-point  87 :   0.3359 0.3359 0.6719  plane waves:     353
 k-point  88 :   0.3281 0.3281 0.6562  plane waves:     353
 k-point  89 :   0.3203 0.3203 0.6406  plane waves:     353
 k-point  90 :   0.3125 0.3125 0.6250  plane waves:     357
 k-point  91 :   0.3047 0.3047 0.6094  plane waves:     357
 k-point  92 :   0.2969 0.2969 0.5938  plane waves:     357
 k-point  93 :   0.2891 0.2891 0.5781  plane waves:     357
 k-point  94 :   0.2812 0.2812 0.5625  plane waves:     357
 k-point  95 :   0.2734 0.2734 0.5469  plane waves:     351
 k-point  96 :   0.2656 0.2656 0.5312  plane waves:     351
 k-point  97 :   0.2578 0.2578 0.5156  plane waves:     351
 k-point  98 :   0.2500 0.2500 0.5000  plane waves:     343
 k-point  99 :   0.2422 0.2422 0.4844  plane waves:     351
 k-point 100 :   0.2344 0.2344 0.4688  plane waves:     355
 k-point 101 :   0.2266 0.2266 0.4531  plane waves:     355
 k-point 102 :   0.2188 0.2188 0.4375  plane waves:     355
 k-point 103 :   0.2109 0.2109 0.4219  plane waves:     357
 k-point 104 :   0.2031 0.2031 0.4062  plane waves:     357
 k-point 105 :   0.1953 0.1953 0.3906  plane waves:     353
 k-point 106 :   0.1875 0.1875 0.3750  plane waves:     353
 k-point 107 :   0.1797 0.1797 0.3594  plane waves:     353
 k-point 108 :   0.1719 0.1719 0.3438  plane waves:     349
 k-point 109 :   0.1641 0.1641 0.3281  plane waves:     353
 k-point 110 :   0.1562 0.1562 0.3125  plane waves:     353
 k-point 111 :   0.1484 0.1484 0.2969  plane waves:     349
 k-point 112 :   0.1406 0.1406 0.2812  plane waves:     349
 k-point 113 :   0.1328 0.1328 0.2656  plane waves:     353
 k-point 114 :   0.1250 0.1250 0.2500  plane waves:     353
 k-point 115 :   0.1172 0.1172 0.2344  plane waves:     353
 k-point 116 :   0.1094 0.1094 0.2188  plane waves:     345
 k-point 117 :   0.1016 0.1016 0.2031  plane waves:     345
 k-point 118 :   0.0938 0.0938 0.1875  plane waves:     345
 k-point 119 :   0.0859 0.0859 0.1719  plane waves:     343
 k-point 120 :   0.0781 0.0781 0.1562  plane waves:     339
 k-point 121 :   0.0703 0.0703 0.1406  plane waves:     339
 k-point 122 :   0.0625 0.0625 0.1250  plane waves:     337
 k-point 123 :   0.0547 0.0547 0.1094  plane waves:     337
 k-point 124 :   0.0469 0.0469 0.0938  plane waves:     337
 k-point 125 :   0.0391 0.0391 0.0781  plane waves:     337
 k-point 126 :   0.0312 0.0312 0.0625  plane waves:     337
 k-point 127 :   0.0234 0.0234 0.0469  plane waves:     337
 k-point 128 :   0.0156 0.0156 0.0312  plane waves:     337
 k-point 129 :   0.0078 0.0078 0.0156  plane waves:     339
 k-point 130 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point 131 :   0.0128 0.0128 0.0128  plane waves:     339
 k-point 132 :   0.0256 0.0256 0.0256  plane waves:     338
 k-point 133 :   0.0385 0.0385 0.0385  plane waves:     338
 k-point 134 :   0.0513 0.0513 0.0513  plane waves:     338
 k-point 135 :   0.0641 0.0641 0.0641  plane waves:     335
 k-point 136 :   0.0769 0.0769 0.0769  plane waves:     335
 k-point 137 :   0.0897 0.0897 0.0897  plane waves:     335
 k-point 138 :   0.1026 0.1026 0.1026  plane waves:     335
 k-point 139 :   0.1154 0.1154 0.1154  plane waves:     335
 k-point 140 :   0.1282 0.1282 0.1282  plane waves:     338
 k-point 141 :   0.1410 0.1410 0.1410  plane waves:     338
 k-point 142 :   0.1538 0.1538 0.1538  plane waves:     344
 k-point 143 :   0.1667 0.1667 0.1667  plane waves:     344
 k-point 144 :   0.1795 0.1795 0.1795  plane waves:     344
 k-point 145 :   0.1923 0.1923 0.1923  plane waves:     356
 k-point 146 :   0.2051 0.2051 0.2051  plane waves:     356
 k-point 147 :   0.2179 0.2179 0.2179  plane waves:     353
 k-point 148 :   0.2308 0.2308 0.2308  plane waves:     353
 k-point 149 :   0.2436 0.2436 0.2436  plane waves:     350
 k-point 150 :   0.2564 0.2564 0.2564  plane waves:     350

 maximum and minimum number of plane-waves per node :       363      335

 maximum number of plane-waves:       363
 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    53873. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3496. kBytes
   fftplans  :       1184. kBytes
   grid      :       2809. kBytes
   one-center:         12. kBytes
   wavefun   :      16372. kBytes

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

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


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


 Maximum index for augmentation-charges         3367 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0005: real time      0.0004


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




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


    POTLOK:  cpu time      0.0188: real time      0.0181
    SETDIJ:  cpu time      0.2188: real time      0.2107
     EDDAV:  cpu time      1.2364: real time      1.1952
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4755: real time      1.4255

 eigenvalue-minimisations  :  5451
 total energy-change (2. order) : 0.2129669E+01  (-0.2359261E+03)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18348516
  PAW double counting   =       174.79326738     -140.20904950
  entropy T*S    EENTRO =        -0.00102133
  eigenvalues    EBANDS =        16.75394944
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.12966900 eV

  energy without entropy =        2.13069033  energy(sigma->0) =        2.13017967


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




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


     EDDAV:  cpu time      1.7235: real time      1.6641
       DOS:  cpu time      0.0016: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7251: real time      1.6656

 eigenvalue-minimisations  :  8504
 total energy-change (2. order) :-0.1304359E+02  (-0.1278942E+02)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18348516
  PAW double counting   =       174.79326738     -140.20904950
  entropy T*S    EENTRO =        -0.00039468
  eigenvalues    EBANDS =         3.70972991
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91392388 eV

  energy without entropy =      -10.91352920  energy(sigma->0) =      -10.91372654


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




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


     EDDAV:  cpu time      1.3379: real time      1.3349
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3397: real time      1.3367

 eigenvalue-minimisations  :  6493
 total energy-change (2. order) :-0.2494444E+00  (-0.2479691E+00)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18348516
  PAW double counting   =       174.79326738     -140.20904950
  entropy T*S    EENTRO =        -0.00025438
  eigenvalues    EBANDS =         3.46014518
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.16336831 eV

  energy without entropy =      -11.16311393  energy(sigma->0) =      -11.16324112


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




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


     EDDAV:  cpu time      1.8437: real time      3.4780
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8451: real time      3.4794

 eigenvalue-minimisations  :  8219
 total energy-change (2. order) :-0.1392279E-02  (-0.1392171E-02)
 number of electron       8.0000000 magnetization       2.0000000
 augmentation part        8.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18348516
  PAW double counting   =       174.79326738     -140.20904950
  entropy T*S    EENTRO =        -0.00025431
  eigenvalues    EBANDS =         3.45875283
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.16476059 eV

  energy without entropy =      -11.16450628  energy(sigma->0) =      -11.16463343


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




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


     EDDAV:  cpu time      1.8610: real time      1.8140
       DOS:  cpu time      0.0036: real time      0.0034
    CHARGE:  cpu time      0.0170: real time      0.0162
    MIXING:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.8820: real time      1.8341

 eigenvalue-minimisations  :  6862
 total energy-change (2. order) :-0.1454728E-05  (-0.1454595E-05)
 number of electron       7.9999993 magnetization      -0.5451577
 augmentation part       -0.4683572 magnetization      -0.5603059

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.18348516
  PAW double counting   =       174.79326738     -140.20904950
  entropy T*S    EENTRO =        -0.00025431
  eigenvalues    EBANDS =         3.45875137
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.16476204 eV

  energy without entropy =      -11.16450773  energy(sigma->0) =      -11.16463489


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




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


    POTLOK:  cpu time      0.0201: real time      0.0192
    SETDIJ:  cpu time      0.2397: real time      0.2287
    EDDIAG:  cpu time      0.3520: real time      0.3358
  RMM-DIIS:  cpu time      0.7941: real time      0.7576
    ORTHCH:  cpu time      0.0074: real time      0.0070
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0112: real time      0.0107
    MIXING:  cpu time      0.0008: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4259: real time      1.3604

 eigenvalue-minimisations  :  5438
 total energy-change (2. order) :-0.3301248E+00  (-0.7878655E-02)
 number of electron       7.9999993 magnetization       0.4695576
 augmentation part       -0.4617954 magnetization       0.4709413

 Broyden mixing:
  rms(total) = 0.35735E+00    rms(broyden)= 0.35735E+00
  rms(prec ) = 0.59238E+00
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -12.21041581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.14365096
  PAW double counting   =       423.55735653     -389.08774300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.66048285
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.49488679 eV

  energy without entropy =      -11.49488679  energy(sigma->0) =      -11.49488679


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




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


    POTLOK:  cpu time      0.0237: real time      0.0227
    SETDIJ:  cpu time      0.3362: real time      0.3214
    EDDIAG:  cpu time      0.3982: real time      0.3799
  RMM-DIIS:  cpu time      0.9555: real time      0.9117
    ORTHCH:  cpu time      0.0118: real time      0.0113
       DOS:  cpu time      0.0015: real time      0.0014
    CHARGE:  cpu time      0.0157: real time      0.0150
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7430: real time      1.6637

 eigenvalue-minimisations  :  5627
 total energy-change (2. order) : 0.5633669E-01  (-0.5211029E-02)
 number of electron       7.9999994 magnetization       0.0549643
 augmentation part       -0.4578205 magnetization       0.0554465

 Broyden mixing:
  rms(total) = 0.19145E+00    rms(broyden)= 0.19144E+00
  rms(prec ) = 0.26549E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3096
  0.7298  1.8895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -13.55305787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.92008930
  PAW double counting   =       757.93542878     -723.55114035
  entropy T*S    EENTRO =        -0.00000085
  eigenvalues    EBANDS =         5.92122589
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.43855010 eV

  energy without entropy =      -11.43854925  energy(sigma->0) =      -11.43854968


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




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


    POTLOK:  cpu time      0.0161: real time      0.0153
    SETDIJ:  cpu time      0.2370: real time      0.2261
    EDDIAG:  cpu time      0.3409: real time      0.3252
  RMM-DIIS:  cpu time      0.8589: real time      0.7969
    ORTHCH:  cpu time      0.0066: real time      0.0061
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0120: real time      0.0112
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.4734: real time      1.3827

 eigenvalue-minimisations  :  5726
 total energy-change (2. order) :-0.1982342E-01  (-0.2310707E-02)
 number of electron       7.9999994 magnetization      -0.0079501
 augmentation part       -0.4557942 magnetization      -0.0072679

 Broyden mixing:
  rms(total) = 0.51117E-01    rms(broyden)= 0.51117E-01
  rms(prec ) = 0.57933E-01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.42693486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.77992337
  PAW double counting   =      1029.69899511     -995.36788481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.68829080
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45837353 eV

  energy without entropy =      -11.45837353  energy(sigma->0) =      -11.45837353


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




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


    POTLOK:  cpu time      0.0185: real time      0.0172
    SETDIJ:  cpu time      0.2705: real time      0.2509
    EDDIAG:  cpu time      0.3527: real time      0.3272
  RMM-DIIS:  cpu time      1.0478: real time      0.9720
    ORTHCH:  cpu time      0.0095: real time      0.0088
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0081: real time      0.0075
    MIXING:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7093: real time      1.5856

 eigenvalue-minimisations  :  6140
 total energy-change (2. order) :-0.8473654E-04  (-0.2073788E-03)
 number of electron       7.9999994 magnetization       0.0011949
 augmentation part       -0.4562844 magnetization       0.0013888

 Broyden mixing:
  rms(total) = 0.12281E-01    rms(broyden)= 0.12281E-01
  rms(prec ) = 0.23090E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1918
  2.4558  0.8898  0.7459  0.6757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.44822826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.77207712
  PAW double counting   =      1048.13771113    -1013.80524378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.70029617
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45845826 eV

  energy without entropy =      -11.45845826  energy(sigma->0) =      -11.45845826


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




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


    POTLOK:  cpu time      0.0218: real time      0.0203
    SETDIJ:  cpu time      0.2123: real time      0.1969
    EDDIAG:  cpu time      0.3771: real time      0.3498
  RMM-DIIS:  cpu time      0.9473: real time      0.8787
    ORTHCH:  cpu time      0.0066: real time      0.0061
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0084: real time      0.0078
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.5745: real time      1.4606

 eigenvalue-minimisations  :  6086
 total energy-change (2. order) :-0.1279417E-03  (-0.3903100E-04)
 number of electron       7.9999994 magnetization       0.0009763
 augmentation part       -0.4567676 magnetization       0.0009525

 Broyden mixing:
  rms(total) = 0.68293E-02    rms(broyden)= 0.68293E-02
  rms(prec ) = 0.89869E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2330
  2.3746  1.5647  0.8307  0.7461  0.6489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.41751893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76979347
  PAW double counting   =      1054.14494009    -1019.80463166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.65933418
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45858621 eV

  energy without entropy =      -11.45858621  energy(sigma->0) =      -11.45858621


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




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


    POTLOK:  cpu time      0.0128: real time      0.0119
    SETDIJ:  cpu time      0.2303: real time      0.2136
    EDDIAG:  cpu time      0.3266: real time      0.3030
  RMM-DIIS:  cpu time      0.8544: real time      0.7926
    ORTHCH:  cpu time      0.0049: real time      0.0045
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0082: real time      0.0076
    MIXING:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.4382: real time      1.3342

 eigenvalue-minimisations  :  6133
 total energy-change (2. order) :-0.4975526E-04  (-0.1273336E-04)
 number of electron       7.9999994 magnetization      -0.0006624
 augmentation part       -0.4568674 magnetization      -0.0006081

 Broyden mixing:
  rms(total) = 0.54178E-02    rms(broyden)= 0.54178E-02
  rms(prec ) = 0.59700E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3884
  2.3866  2.3866  1.5400  0.7816  0.6177  0.6177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.42242461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76760160
  PAW double counting   =      1054.14537372    -1019.80404379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.66097673
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45863596 eV

  energy without entropy =      -11.45863596  energy(sigma->0) =      -11.45863596


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




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


    POTLOK:  cpu time      0.0183: real time      0.0170
    SETDIJ:  cpu time      0.2014: real time      0.1868
    EDDIAG:  cpu time      0.3499: real time      0.3246
  RMM-DIIS:  cpu time      0.9334: real time      0.8660
    ORTHCH:  cpu time      0.0065: real time      0.0061
       DOS:  cpu time      0.0028: real time      0.0026
    CHARGE:  cpu time      0.0110: real time      0.0102
    MIXING:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5239: real time      1.4137

 eigenvalue-minimisations  :  6258
 total energy-change (2. order) :-0.8748891E-06  (-0.2061011E-05)
 number of electron       7.9999994 magnetization      -0.0005957
 augmentation part       -0.4569369 magnetization      -0.0005594

 Broyden mixing:
  rms(total) = 0.27652E-02    rms(broyden)= 0.27652E-02
  rms(prec ) = 0.29479E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4335
  2.6301  2.6301  1.9282  0.8043  0.7086  0.7086  0.6245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.42740169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76653951
  PAW double counting   =      1050.84199130    -1016.50054923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.66477870
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45863684 eV

  energy without entropy =      -11.45863684  energy(sigma->0) =      -11.45863684


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




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


    POTLOK:  cpu time      0.0175: real time      0.0163
    SETDIJ:  cpu time      0.2164: real time      0.2008
    EDDIAG:  cpu time      0.3621: real time      0.3359
  RMM-DIIS:  cpu time      0.8763: real time      0.8129
    ORTHCH:  cpu time      0.0075: real time      0.0070
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.0090: real time      0.0083
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.4899: real time      1.3821

 eigenvalue-minimisations  :  5947
 total energy-change (2. order) :-0.6143139E-05  (-0.1328020E-05)
 number of electron       7.9999994 magnetization      -0.0000556
 augmentation part       -0.4569388 magnetization      -0.0000519

 Broyden mixing:
  rms(total) = 0.26562E-03    rms(broyden)= 0.26560E-03
  rms(prec ) = 0.32514E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4603
  2.8718  2.7295  2.1524  1.0333  0.7985  0.7985  0.6777  0.6206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.43059083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76624373
  PAW double counting   =      1046.44078609    -1012.09945750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.66777939
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45864298 eV

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


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




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


    POTLOK:  cpu time      0.0164: real time      0.0152
    SETDIJ:  cpu time      0.2004: real time      0.1890
    EDDIAG:  cpu time      0.3363: real time      0.3171
WARNING in EDDRMM: call to ZHEGV failed, returncode =   8  4      9
  RMM-DIIS:  cpu time      0.6690: real time      0.6309
    ORTHCH:  cpu time      0.0050: real time      0.0047
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2278: real time      1.1576

 eigenvalue-minimisations  :  4425
 total energy-change (2. order) :-0.4372151E-06  (-0.1587292E-06)
 number of electron       7.9999994 magnetization      -0.0000556
 augmentation part       -0.4569388 magnetization      -0.0000519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.43111555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.76612379
  PAW double counting   =      1046.36346017    -1012.02208898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.66814115
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.45864342 eV

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


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




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



 E-fermi :   6.1987     XC(G=0):  -9.6177     alpha+bet :-12.1854

 Fermi energy:         6.1987143075

 spin component 1

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

 k-point    21 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1420      1.00000
      2       5.9789      1.00000
      3       5.9789      1.00000
      4       5.9789      1.00000
      5       8.5027      0.00000
      6       8.5027      0.00000
      7       8.5027      0.00000
      8       9.4878      0.00000
      9      13.7368      0.00000

 k-point    22 :       0.0111    0.0000    0.0111
  band No.  band energies     occupation
      1      -6.1398      1.00000
      2       5.9642      1.00000
      3       5.9689      1.00000
      4       5.9689      1.00000
      5       8.4969      0.00000
      6       8.5153      0.00000
      7       8.5154      0.00000
      8       9.5022      0.00000
      9      13.7290      0.00000

 k-point    23 :       0.0222    0.0000    0.0222
  band No.  band energies     occupation
      1      -6.1332      1.00000
      2       5.9210      1.00000
      3       5.9396      1.00000
      4       5.9397      1.00000
      5       8.4797      0.00000
      6       8.5527      0.00000
      7       8.5527      0.00000
      8       9.5445      0.00000
      9      13.6909      0.00000

 k-point    24 :       0.0333    0.0000    0.0333
  band No.  band energies     occupation
      1      -6.1222      1.00000
      2       5.8522      1.00000
      3       5.8937      1.00000
      4       5.8937      1.00000
      5       8.4516      0.00000
      6       8.6135      0.00000
      7       8.6135      0.00000
      8       9.6124      0.00000
      9      13.5696      0.00000

 k-point    25 :       0.0444    0.0000    0.0444
  band No.  band energies     occupation
      1      -6.1067      1.00000
      2       5.7588      1.00000
      3       5.8314      1.00000
      4       5.8314      1.00000
      5       8.4131      0.00000
      6       8.6946      0.00000
      7       8.6946      0.00000
      8       9.7018      0.00000
      9      13.4511      0.00000

 k-point    26 :       0.0556    0.0000    0.0556
  band No.  band energies     occupation
      1      -6.0869      1.00000
      2       5.6453      1.00000
      3       5.7566      1.00000
      4       5.7566      1.00000
      5       8.3651      0.00000
      6       8.7937      0.00000
      7       8.7937      0.00000
      8       9.8083      0.00000
      9      13.3113      0.00000

 k-point    27 :       0.0667    0.0000    0.0667
  band No.  band energies     occupation
      1      -6.0627      1.00000
      2       5.5149      1.00000
      3       5.6718      1.00000
      4       5.6718      1.00000
      5       8.3087      0.00000
      6       8.9080      0.00000
      7       8.9081      0.00000
      8       9.9268      0.00000
      9      13.1590      0.00000

 k-point    28 :       0.0778    0.0000    0.0778
  band No.  band energies     occupation
      1      -6.0342      1.00000
      2       5.3706      1.00000
      3       5.5793      1.00000
      4       5.5793      1.00000
      5       8.2451      0.00000
      6       9.0354      0.00000
      7       9.0354      0.00000
      8      10.0516      0.00000
      9      13.0007      0.00000

 k-point    29 :       0.0889    0.0000    0.0889
  band No.  band energies     occupation
      1      -6.0012      1.00000
      2       5.2151      1.00000
      3       5.4812      1.00000
      4       5.4812      1.00000
      5       8.1752      0.00000
      6       9.1736      0.00000
      7       9.1736      0.00000
      8      10.1761      0.00000
      9      12.8449      0.00000

 k-point    30 :       0.1000    0.0000    0.1000
  band No.  band energies     occupation
      1      -5.9639      1.00000
      2       5.0500      1.00000
      3       5.3792      1.00000
      4       5.3792      1.00000
      5       8.1002      0.00000
      6       9.3208      0.00000
      7       9.3208      0.00000
      8      10.2917      0.00000
      9      12.6929      0.00000

 k-point    31 :       0.1111    0.0000    0.1111
  band No.  band energies     occupation
      1      -5.9222      1.00000
      2       4.8780      1.00000
      3       5.2746      1.00000
      4       5.2746      1.00000
      5       8.0211      0.00000
      6       9.4759      0.00000
      7       9.4759      0.00000
      8      10.3890      0.00000
      9      12.5717      0.00000

 k-point    32 :       0.1222    0.0000    0.1222
  band No.  band energies     occupation
      1      -5.8762      1.00000
      2       4.7000      1.00000
      3       5.1685      1.00000
      4       5.1685      1.00000
      5       7.9390      0.00000
      6       9.6377      0.00000
      7       9.6377      0.00000
      8      10.4556      0.00000
      9      12.4858      0.00000

 k-point    33 :       0.1333    0.0000    0.1333
  band No.  band energies     occupation
      1      -5.8259      1.00000
      2       4.5166      1.00000
      3       5.0603      1.00000
      4       5.0603      1.00000
      5       7.8540      0.00000
      6       9.8040      0.00000
      7       9.8040      0.00000
      8      10.4801      0.00000
      9      12.4474      0.00000

 k-point    34 :       0.1444    0.0000    0.1444
  band No.  band energies     occupation
      1      -5.7712      1.00000
      2       4.3299      1.00000
      3       4.9538      1.00000
      4       4.9538      1.00000
      5       7.7683      0.00000
      6       9.9763      0.00000
      7       9.9763      0.00000
      8      10.4555      0.00000
      9      12.4639      0.00000

 k-point    35 :       0.1556    0.0000    0.1556
  band No.  band energies     occupation
      1      -5.7122      1.00000
      2       4.1394      1.00000
      3       4.8480      1.00000
      4       4.8480      1.00000
      5       7.6819      0.00000
      6      10.1515      0.00000
      7      10.1515      0.00000
      8      10.3822      0.00000
      9      12.5323      0.00000

 k-point    36 :       0.1667    0.0000    0.1667
  band No.  band energies     occupation
      1      -5.6489      1.00000
      2       3.9469      1.00000
      3       4.7436      1.00000
      4       4.7436      1.00000
      5       7.5954      0.00000
      6      10.2711      0.00000
      7      10.3317      0.00000
      8      10.3317      0.00000
      9      12.6483      0.00000

 k-point    37 :       0.1778    0.0000    0.1778
  band No.  band energies     occupation
      1      -5.5814      1.00000
      2       3.7521      1.00000
      3       4.6408      1.00000
      4       4.6408      1.00000
      5       7.5096      0.00000
      6      10.1318      0.00000
      7      10.5151      0.00000
      8      10.5151      0.00000
      9      12.7992      0.00000

 k-point    38 :       0.1889    0.0000    0.1889
  band No.  band energies     occupation
      1      -5.5096      1.00000
      2       3.5556      1.00000
      3       4.5399      1.00000
      4       4.5399      1.00000
      5       7.4248      0.00000
      6       9.9754      0.00000
      7      10.7028      0.00000
      8      10.7028      0.00000
      9      12.9791      0.00000

 k-point    39 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation
      1      -5.4336      1.00000
      2       3.3577      1.00000
      3       4.4413      1.00000
      4       4.4413      1.00000
      5       7.3415      0.00000
      6       9.8060      0.00000
      7      10.8918      0.00000
      8      10.8918      0.00000
      9      13.1738      0.00000

 k-point    40 :       0.2111    0.0000    0.2111
  band No.  band energies     occupation
      1      -5.3534      1.00000
      2       3.1585      1.00000
      3       4.3452      1.00000
      4       4.3452      1.00000
      5       7.2602      0.00000
      6       9.6301      0.00000
      7      11.0830      0.00000
      8      11.0831      0.00000
      9      13.3819      0.00000

 k-point    41 :       0.2222    0.0000    0.2222
  band No.  band energies     occupation
      1      -5.2690      1.00000
      2       2.9584      1.00000
      3       4.2517      1.00000
      4       4.2518      1.00000
      5       7.1812      0.00000
      6       9.4513      0.00000
      7      11.2764      0.00000
      8      11.2764      0.00000
      9      13.6000      0.00000

 k-point    42 :       0.2333    0.0000    0.2333
  band No.  band energies     occupation
      1      -5.1804      1.00000
      2       2.7575      1.00000
      3       4.1611      1.00000
      4       4.1611      1.00000
      5       7.1047      0.00000
      6       9.2722      0.00000
      7      11.4717      0.00000
      8      11.4717      0.00000
      9      13.8255      0.00000

 k-point    43 :       0.2444    0.0000    0.2444
  band No.  band energies     occupation
      1      -5.0877      1.00000
      2       2.5560      1.00000
      3       4.0734      1.00000
      4       4.0734      1.00000
      5       7.0312      0.00000
      6       9.0945      0.00000
      7      11.6675      0.00000
      8      11.6675      0.00000
      9      14.0564      0.00000

 k-point    44 :       0.2556    0.0000    0.2556
  band No.  band energies     occupation
      1      -4.9910      1.00000
      2       2.3540      1.00000
      3       3.9889      1.00000
      4       3.9889      1.00000
      5       6.9608      0.00000
      6       8.9197      0.00000
      7      11.8660      0.00000
      8      11.8660      0.00000
      9      14.2913      0.00000

 k-point    45 :       0.2667    0.0000    0.2667
  band No.  band energies     occupation
      1      -4.8900      1.00000
      2       2.1519      1.00000
      3       3.9077      1.00000
      4       3.9077      1.00000
      5       6.8945      0.00000
      6       8.7492      0.00000
      7      12.0700      0.00000
      8      12.0700      0.00000
      9      14.5311      0.00000

 k-point    46 :       0.2778    0.0000    0.2778
  band No.  band energies     occupation
      1      -4.7852      1.00000
      2       1.9495      1.00000
      3       3.8298      1.00000
      4       3.8298      1.00000
      5       6.8311      0.00000
      6       8.5827      0.00000
      7      12.2714      0.00000
      8      12.2714      0.00000
      9      14.7710      0.00000

 k-point    47 :       0.2889    0.0000    0.2889
  band No.  band energies     occupation
      1      -4.6763      1.00000
      2       1.7471      1.00000
      3       3.7553      1.00000
      4       3.7553      1.00000
      5       6.7715      0.00000
      6       8.4212      0.00000
      7      12.4740      0.00000
      8      12.4740      0.00000
      9      15.0123      0.00000

 k-point    48 :       0.3000    0.0000    0.3000
  band No.  band energies     occupation
      1      -4.5635      1.00000
      2       1.5449      1.00000
      3       3.6842      1.00000
      4       3.6842      1.00000
      5       6.7159      0.00000
      6       8.2653      0.00000
      7      12.6779      0.00000
      8      12.6779      0.00000
      9      15.2536      0.00000

 k-point    49 :       0.3111    0.0000    0.3111
  band No.  band energies     occupation
      1      -4.4468      1.00000
      2       1.3430      1.00000
      3       3.6167      1.00000
      4       3.6167      1.00000
      5       6.6644      0.00000
      6       8.1151      0.00000
      7      12.8829      0.00000
      8      12.8829      0.00000
      9      15.4953      0.00000

 k-point    50 :       0.3222    0.0000    0.3222
  band No.  band energies     occupation
      1      -4.3262      1.00000
      2       1.1414      1.00000
      3       3.5528      1.00000
      4       3.5528      1.00000
      5       6.6172      0.00000
      6       7.9710      0.00000
      7      13.0891      0.00000
      8      13.0891      0.00000
      9      15.7452      0.00000

 k-point    51 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation
      1      -4.2018      1.00000
      2       0.9403      1.00000
      3       3.4918      1.00000
      4       3.4918      1.00000
      5       6.5744      0.00000
      6       7.8325      0.00000
      7      13.2959      0.00000
      8      13.2959      0.00000
      9      15.9541      0.00000

 k-point    52 :       0.3444    0.0000    0.3444
  band No.  band energies     occupation
      1      -4.0732      1.00000
      2       0.7400      1.00000
      3       3.4354      1.00000
      4       3.4354      1.00000
      5       6.5372      0.00000
      6       7.7010      0.00000
      7      13.5045      0.00000
      8      13.5046      0.00000
      9      16.0571      0.00000

 k-point    53 :       0.3556    0.0000    0.3556
  band No.  band energies     occupation
      1      -3.9413      1.00000
      2       0.5404      1.00000
      3       3.3826      1.00000
      4       3.3826      1.00000
      5       6.5036      0.00000
      6       7.5759      0.00000
      7      13.7138      0.00000
      8      13.7138      0.00000
      9      16.3836      0.00000

 k-point    54 :       0.3667    0.0000    0.3667
  band No.  band energies     occupation
      1      -3.8058      1.00000
      2       0.3419      1.00000
      3       3.3336      1.00000
      4       3.3336      1.00000
      5       6.4748      0.00000
      6       7.4574      0.00000
      7      13.9240      0.00000
      8      13.9240      0.00000
      9      16.3762      0.00000

 k-point    55 :       0.3778    0.0000    0.3778
  band No.  band energies     occupation
      1      -3.6666      1.00000
      2       0.1444      1.00000
      3       3.2884      1.00000
      4       3.2884      1.00000
      5       6.4509      0.00000
      6       7.3454      0.00000
      7      14.1351      0.00000
      8      14.1351      0.00000
      9      16.6516      0.00000

 k-point    56 :       0.3889    0.0000    0.3889
  band No.  band energies     occupation
      1      -3.5239      1.00000
      2      -0.0518      1.00000
      3       3.2471      1.00000
      4       3.2471      1.00000
      5       6.4320      0.00000
      6       7.2399      0.00000
      7      14.3469      0.00000
      8      14.3469      0.00000
      9      16.6920      0.00000

 k-point    57 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation
      1      -3.3777      1.00000
      2      -0.2475      1.00000
      3       3.2094      1.00000
      4       3.2094      1.00000
      5       6.4180      0.00000
      6       7.1398      0.00000
      7      14.5579      0.00000
      8      14.5579      0.00000
      9      16.9024      0.00000

 k-point    58 :       0.4111    0.0000    0.4111
  band No.  band energies     occupation
      1      -3.2280      1.00000
      2      -0.4407      1.00000
      3       3.1760      1.00000
      4       3.1760      1.00000
      5       6.4101      0.00000
      6       7.0478      0.00000
      7      14.7779      0.00000
      8      14.7779      0.00000
      9      17.0489      0.00000

 k-point    59 :       0.4222    0.0000    0.4222
  band No.  band energies     occupation
      1      -3.0750      1.00000
      2      -0.6324      1.00000
      3       3.1463      1.00000
      4       3.1463      1.00000
      5       6.4067      0.00000
      6       6.9619      0.00000
      7      14.9904      0.00000
      8      14.9904      0.00000
      9      17.2153      0.00000

 k-point    60 :       0.4333    0.0000    0.4333
  band No.  band energies     occupation
      1      -2.9188      1.00000
      2      -0.8224      1.00000
      3       3.1206      1.00000
      4       3.1206      1.00000
      5       6.4087      0.00000
      6       6.8826      0.00000
      7      15.2020      0.00000
      8      15.2020      0.00000
      9      17.4421      0.00000

 k-point    61 :       0.4444    0.0000    0.4444
  band No.  band energies     occupation
      1      -2.7594      1.00000
      2      -1.0104      1.00000
      3       3.0988      1.00000
      4       3.0988      1.00000
      5       6.4162      0.00000
      6       6.8096      0.00000
      7      15.4116      0.00000
      8      15.4116      0.00000
      9      17.6633      0.00000

 k-point    62 :       0.4556    0.0000    0.4556
  band No.  band energies     occupation
      1      -2.5968      1.00000
      2      -1.1964      1.00000
      3       3.0812      1.00000
      4       3.0812      1.00000
      5       6.4302      0.00000
      6       6.7437      0.00000
      7      15.6238      0.00000
      8      15.6239      0.00000
      9      17.6500      0.00000

 k-point    63 :       0.4667    0.0000    0.4667
  band No.  band energies     occupation
      1      -2.4313      1.00000
      2      -1.3802      1.00000
      3       3.0673      1.00000
      4       3.0673      1.00000
      5       6.4488      0.00000
      6       6.6833      0.00000
      7      15.8206      0.00000
      8      15.8206      0.00000
      9      17.4476      0.00000

 k-point    64 :       0.4778    0.0000    0.4778
  band No.  band energies     occupation
      1      -2.2628      1.00000
      2      -1.5618      1.00000
      3       3.0574      1.00000
      4       3.0574      1.00000
      5       6.4732      0.00000
      6       6.6291      0.00000
      7      15.9992      0.00000
      8      15.9992      0.00000
      9      17.2647      0.00000

 k-point    65 :       0.4889    0.0000    0.4889
  band No.  band energies     occupation
      1      -2.0916      1.00000
      2      -1.7409      1.00000
      3       3.0515      1.00000
      4       3.0515      1.00000
      5       6.5034      0.00000
      6       6.5815      0.00000
      7      16.1373      0.00000
      8      16.1373      0.00000
      9      17.1241      0.00000

 k-point    66 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation
      1      -1.9175      1.00000
      2      -1.9175      1.00000
      3       3.0495      1.00000
      4       3.0495      1.00000
      5       6.5394      0.00000
      6       6.5394      0.00000
      7      16.1932      0.00000
      8      16.1932      0.00000
      9      17.0673      0.00000

 k-point    67 :       0.5083    0.0167    0.5083
  band No.  band energies     occupation
      1      -1.9184      1.00000
      2      -1.9149      1.00000
      3       3.0315      1.00000
      4       3.0515      1.00000
      5       6.5417      0.00000
      6       6.5655      0.00000
      7      16.1645      0.00000
      8      16.1782      0.00000
      9      17.0325      0.00000

 k-point    68 :       0.5167    0.0333    0.5167
  band No.  band energies     occupation
      1      -1.9212      1.00000
      2      -1.9069      1.00000
      3       2.9792      1.00000
      4       3.0575      1.00000
      5       6.5487      0.00000
      6       6.6419      0.00000
      7      16.0822      0.00000
      8      16.1342      0.00000
      9      16.9285      0.00000

 k-point    69 :       0.5250    0.0500    0.5250
  band No.  band energies     occupation
      1      -1.9260      1.00000
      2      -1.8936      1.00000
      3       2.8969      1.00000
      4       3.0674      1.00000
      5       6.5603      0.00000
      6       6.7636      0.00000
      7      15.9543      0.00000
      8      16.0616      0.00000
      9      16.7812      0.00000

 k-point    70 :       0.5333    0.0667    0.5333
  band No.  band energies     occupation
      1      -1.9330      1.00000
      2      -1.8750      1.00000
      3       2.7918      1.00000
      4       3.0813      1.00000
      5       6.5765      0.00000
      6       6.9256      0.00000
      7      15.7957      0.00000
      8      15.9681      0.00000
      9      16.5942      0.00000

 k-point    71 :       0.5417    0.0833    0.5417
  band No.  band energies     occupation
      1      -1.9429      1.00000
      2      -1.8512      1.00000
      3       2.6697      1.00000
      4       3.0990      1.00000
      5       6.5966      0.00000
      6       7.1200      0.00000
      7      15.6104      0.00000
      8      15.8563      0.00000
      9      16.4209      0.00000

 k-point    72 :       0.5500    0.1000    0.5500
  band No.  band energies     occupation
      1      -1.9557      1.00000
      2      -1.8220      1.00000
      3       2.5375      1.00000
      4       3.1208      1.00000
      5       6.6213      0.00000
      6       7.3430      0.00000
      7      15.4135      0.00000
      8      15.7261      0.00000
      9      16.1200      0.00000

 k-point    73 :       0.5583    0.1167    0.5583
  band No.  band energies     occupation
      1      -1.9723      1.00000
      2      -1.7874      1.00000
      3       2.4003      1.00000
      4       3.1466      1.00000
      5       6.6513      0.00000
      6       7.5890      0.00000
      7      15.2074      0.00000
      8      15.5858      0.00000
      9      15.8796      0.00000

 k-point    74 :       0.5667    0.1333    0.5667
  band No.  band energies     occupation
      1      -1.9933      1.00000
      2      -1.7476      1.00000
      3       2.2625      1.00000
      4       3.1762      1.00000
      5       6.6857      0.00000
      6       7.8539      0.00000
      7      14.9933      0.00000
      8      15.4370      0.00000
      9      15.6650      0.00000

 k-point    75 :       0.5750    0.1500    0.5750
  band No.  band energies     occupation
      1      -2.0195      1.00000
      2      -1.7025      1.00000
      3       2.1279      1.00000
      4       3.2096      1.00000
      5       6.7247      0.00000
      6       8.1347      0.00000
      7      14.7774      0.00000
      8      15.2799      0.00000
      9      15.3978      0.00000

 k-point    76 :       0.5833    0.1667    0.5833
  band No.  band energies     occupation
      1      -2.0515      1.00000
      2      -1.6522      1.00000
      3       1.9994      1.00000
      4       3.2468      1.00000
      5       6.7680      0.00000
      6       8.4289      0.00000
      7      14.5598      0.00000
      8      15.1174      0.00000
      9      15.1605      0.00000

 k-point    77 :       0.5917    0.1833    0.5917
  band No.  band energies     occupation
      1      -2.0902      1.00000
      2      -1.5965      1.00000
      3       1.8796      1.00000
      4       3.2877      1.00000
      5       6.8157      0.00000
      6       8.7347      0.00000
      7      14.3418      0.00000
      8      14.9276      0.00000
      9      14.9529      0.00000

 k-point    78 :       0.6000    0.2000    0.6000
  band No.  band energies     occupation
      1      -2.1363      1.00000
      2      -1.5356      1.00000
      3       1.7707      1.00000
      4       3.3322      1.00000
      5       6.8677      0.00000
      6       9.0505      0.00000
      7      14.1246      0.00000
      8      14.6982      0.00000
      9      15.0680      0.00000

 k-point    79 :       0.6083    0.2167    0.6083
  band No.  band energies     occupation
      1      -2.1904      1.00000
      2      -1.4694      1.00000
      3       1.6742      1.00000
      4       3.3803      1.00000
      5       6.9239      0.00000
      6       9.3747      0.00000
      7      13.9087      0.00000
      8      14.4720      0.00000
      9      14.6156      0.00000

 k-point    80 :       0.6167    0.2333    0.6167
  band No.  band energies     occupation
      1      -2.2533      1.00000
      2      -1.3981      1.00000
      3       1.5912      1.00000
      4       3.4319      1.00000
      5       6.9841      0.00000
      6       9.7045      0.00000
      7      13.6944      0.00000
      8      14.2504      0.00000
      9      14.4470      0.00000

 k-point    81 :       0.6250    0.2500    0.6250
  band No.  band energies     occupation
      1      -2.3244      1.00000
      2      -1.3214      1.00000
      3       1.5233      1.00000
      4       3.4869      1.00000
      5       7.0485      0.00000
      6      10.0419      0.00000
      7      13.4830      0.00000
      8      14.0341      0.00000
      9      14.2920      0.00000

 k-point    82 :       0.3750    0.3750    0.7500
  band No.  band energies     occupation
      1      -2.3244      1.00000
      2      -1.3214      1.00000
      3       1.5233      1.00000
      4       3.4869      1.00000
      5       7.0485      0.00000
      6      10.0419      0.00000
      7      13.4830      0.00000
      8      14.0341      0.00000
      9      14.2782      0.00000

 k-point    83 :       0.3672    0.3672    0.7344
  band No.  band energies     occupation
      1      -2.3990      1.00000
      2      -1.2449      1.00000
      3       1.4734      1.00000
      4       3.5414      1.00000
      5       7.1124      0.00000
      6      10.3622      0.00000
      7      13.2874      0.00000
      8      13.8368      0.00000
      9      14.1981      0.00000

 k-point    84 :       0.3594    0.3594    0.7188
  band No.  band energies     occupation
      1      -2.4808      1.00000
      2      -1.1635      1.00000
      3       1.4370      1.00000
      4       3.5988      1.00000
      5       7.1799      0.00000
      6      10.6858      0.00000
      7      13.0961      0.00000
      8      13.6502      0.00000
      9      13.9719      0.00000

 k-point    85 :       0.3516    0.3516    0.7031
  band No.  band energies     occupation
      1      -2.5697      1.00000
      2      -1.0775      1.00000
      3       1.4144      1.00000
      4       3.6589      1.00000
      5       7.2501      0.00000
      6      11.0088      0.00000
      7      12.9062      0.00000
      8      13.4664      0.00000
      9      13.8164      0.00000

 k-point    86 :       0.3438    0.3438    0.6875
  band No.  band energies     occupation
      1      -2.6651      1.00000
      2      -0.9872      1.00000
      3       1.4045      1.00000
      4       3.7215      1.00000
      5       7.3236      0.00000
      6      11.3270      0.00000
      7      12.7193      0.00000
      8      13.2967      0.00000
      9      13.6849      0.00000

 k-point    87 :       0.3359    0.3359    0.6719
  band No.  band energies     occupation
      1      -2.7663      1.00000
      2      -0.8924      1.00000
      3       1.4074      1.00000
      4       3.7865      1.00000
      5       7.4000      0.00000
      6      11.6316      0.00000
      7      12.5358      0.00000
      8      13.1482      0.00000
      9      13.5145      0.00000

 k-point    88 :       0.3281    0.3281    0.6562
  band No.  band energies     occupation
      1      -2.8725      1.00000
      2      -0.7930      1.00000
      3       1.4224      1.00000
      4       3.8539      1.00000
      5       7.4791      0.00000
      6      11.9010      0.00000
      7      12.3556      0.00000
      8      13.0422      0.00000
      9      13.5037      0.00000

 k-point    89 :       0.3203    0.3203    0.6406
  band No.  band energies     occupation
      1      -2.9831      1.00000
      2      -0.6892      1.00000
      3       1.4488      1.00000
      4       3.9234      1.00000
      5       7.5607      0.00000
      6      12.0863      0.00000
      7      12.1790      0.00000
      8      13.0270      0.00000
      9      13.2323      0.00000

 k-point    90 :       0.3125    0.3125    0.6250
  band No.  band energies     occupation
      1      -3.0974      1.00000
      2      -0.5809      1.00000
      3       1.4859      1.00000
      4       3.9948      1.00000
      5       7.6446      0.00000
      6      12.0036      0.00000
      7      12.1339      0.00000
      8      13.0827      0.00000
      9      13.1723      0.00000

 k-point    91 :       0.3047    0.3047    0.6094
  band No.  band energies     occupation
      1      -3.2142      1.00000
      2      -0.4682      1.00000
      3       1.5333      1.00000
      4       4.0682      1.00000
      5       7.7306      0.00000
      6      11.8343      0.00000
      7      12.0703      0.00000
      8      12.9443      0.00000
      9      13.2213      0.00000

 k-point    92 :       0.2969    0.2969    0.5938
  band No.  band energies     occupation
      1      -3.3331      1.00000
      2      -0.3510      1.00000
      3       1.5901      1.00000
      4       4.1432      1.00000
      5       7.8183      0.00000
      6      11.6689      0.00000
      7      11.9548      0.00000
      8      12.8124      0.00000
      9      12.9980      0.00000

 k-point    93 :       0.2891    0.2891    0.5781
  band No.  band energies     occupation
      1      -3.4533      1.00000
      2      -0.2293      1.00000
      3       1.6557      1.00000
      4       4.2197      1.00000
      5       7.9074      0.00000
      6      11.5073      0.00000
      7      11.8189      0.00000
      8      12.6855      0.00000
      9      12.8779      0.00000

 k-point    94 :       0.2812    0.2812    0.5625
  band No.  band energies     occupation
      1      -3.5742      1.00000
      2      -0.1033      1.00000
      3       1.7296      1.00000
      4       4.2973      1.00000
      5       7.9975      0.00000
      6      11.3496      0.00000
      7      11.6753      0.00000
      8      12.5637      0.00000
      9      12.7644      0.00000

 k-point    95 :       0.2734    0.2734    0.5469
  band No.  band energies     occupation
      1      -3.6953      1.00000
      2       0.0271      1.00000
      3       1.8112      1.00000
      4       4.3762      1.00000
      5       8.0883      0.00000
      6      11.1963      0.00000
      7      11.5314      0.00000
      8      12.4478      0.00000
      9      12.6596      0.00000

 k-point    96 :       0.2656    0.2656    0.5312
  band No.  band energies     occupation
      1      -3.8160      1.00000
      2       0.1618      1.00000
      3       1.8999      1.00000
      4       4.4556      1.00000
      5       8.1790      0.00000
      6      11.0466      0.00000
      7      11.3856      0.00000
      8      12.3372      0.00000
      9      12.5599      0.00000

 k-point    97 :       0.2578    0.2578    0.5156
  band No.  band energies     occupation
      1      -3.9360      1.00000
      2       0.3008      1.00000
      3       1.9953      1.00000
      4       4.5356      1.00000
      5       8.2692      0.00000
      6      10.9008      0.00000
      7      11.2416      0.00000
      8      12.2329      0.00000
      9      12.4676      0.00000

 k-point    98 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation
      1      -4.0547      1.00000
      2       0.4447      1.00000
      3       2.0974      1.00000
      4       4.6159      1.00000
      5       8.3589      0.00000
      6      10.7607      0.00000
      7      11.1009      0.00000
      8      12.1367      0.00000
      9      12.3840      0.00000

 k-point    99 :       0.2422    0.2422    0.4844
  band No.  band energies     occupation
      1      -4.1721      1.00000
      2       0.5922      1.00000
      3       2.2050      1.00000
      4       4.6960      1.00000
      5       8.4441      0.00000
      6      10.6216      0.00000
      7      10.9585      0.00000
      8      12.0457      0.00000
      9      12.3020      0.00000

 k-point   100 :       0.2344    0.2344    0.4688
  band No.  band energies     occupation
      1      -4.2875      1.00000
      2       0.7439      1.00000
      3       2.3179      1.00000
      4       4.7750      1.00000
      5       8.5285      0.00000
      6      10.4878      0.00000
      7      10.8222      0.00000
      8      11.9632      0.00000
      9      12.2288      0.00000

 k-point   101 :       0.2266    0.2266    0.4531
  band No.  band energies     occupation
      1      -4.4007      1.00000
      2       0.8998      1.00000
      3       2.4360      1.00000
      4       4.8539      1.00000
      5       8.6094      0.00000
      6      10.3586      0.00000
      7      10.6904      0.00000
      8      11.8894      0.00000
      9      12.1688      0.00000

 k-point   102 :       0.2188    0.2188    0.4375
  band No.  band energies     occupation
      1      -4.5114      1.00000
      2       1.0597      1.00000
      3       2.5589      1.00000
      4       4.9318      1.00000
      5       8.6859      0.00000
      6      10.2337      0.00000
      7      10.5622      0.00000
      8      11.8245      0.00000
      9      12.1176      0.00000

 k-point   103 :       0.2109    0.2109    0.4219
  band No.  band energies     occupation
      1      -4.6196      1.00000
      2       1.2236      1.00000
      3       2.6862      1.00000
      4       5.0083      1.00000
      5       8.7566      0.00000
      6      10.1129      0.00000
      7      10.4356      0.00000
      8      11.7692      0.00000
      9      12.0755      0.00000

 k-point   104 :       0.2031    0.2031    0.4062
  band No.  band energies     occupation
      1      -4.7249      1.00000
      2       1.3915      1.00000
      3       2.8177      1.00000
      4       5.0832      1.00000
      5       8.8213      0.00000
      6       9.9964      0.00000
      7      10.3147      0.00000
      8      11.7236      0.00000
      9      12.0427      0.00000

 k-point   105 :       0.1953    0.1953    0.3906
  band No.  band energies     occupation
      1      -4.8271      1.00000
      2       1.5636      1.00000
      3       2.9536      1.00000
      4       5.1562      1.00000
      5       8.8789      0.00000
      6       9.8843      0.00000
      7      10.1983      0.00000
      8      11.6881      0.00000
      9      12.0195      0.00000

 k-point   106 :       0.1875    0.1875    0.3750
  band No.  band energies     occupation
      1      -4.9262      1.00000
      2       1.7394      1.00000
      3       3.0924      1.00000
      4       5.2268      1.00000
      5       8.9287      0.00000
      6       9.7764      0.00000
      7      10.0849      0.00000
      8      11.6620      0.00000
      9      12.0062      0.00000

 k-point   107 :       0.1797    0.1797    0.3594
  band No.  band energies     occupation
      1      -5.0220      1.00000
      2       1.9188      1.00000
      3       3.2343      1.00000
      4       5.2948      1.00000
      5       8.9701      0.00000
      6       9.6727      0.00000
      7       9.9752      0.00000
      8      11.6449      0.00000
      9      12.0028      0.00000

 k-point   108 :       0.1719    0.1719    0.3438
  band No.  band energies     occupation
      1      -5.1144      1.00000
      2       2.1020      1.00000
      3       3.3791      1.00000
      4       5.3611      1.00000
      5       9.0030      0.00000
      6       9.5745      0.00000
      7       9.8693      0.00000
      8      11.6356      0.00000
      9      12.0099      0.00000

 k-point   109 :       0.1641    0.1641    0.3281
  band No.  band energies     occupation
      1      -5.2034      1.00000
      2       2.2884      1.00000
      3       3.5263      1.00000
      4       5.4232      1.00000
      5       9.0265      0.00000
      6       9.4796      0.00000
      7       9.7637      0.00000
      8      11.6319      0.00000
      9      12.0268      0.00000

 k-point   110 :       0.1562    0.1562    0.3125
  band No.  band energies     occupation
      1      -5.2886      1.00000
      2       2.4784      1.00000
      3       3.6756      1.00000
      4       5.4820      1.00000
      5       9.0424      0.00000
      6       9.3890      0.00000
      7       9.6651      0.00000
      8      11.6311      0.00000
      9      12.0541      0.00000

 k-point   111 :       0.1484    0.1484    0.2969
  band No.  band energies     occupation
      1      -5.3701      1.00000
      2       2.6719      1.00000
      3       3.8267      1.00000
      4       5.5379      1.00000
      5       9.0507      0.00000
      6       9.3038      0.00000
      7       9.5712      0.00000
      8      11.6294      0.00000
      9      12.0955      0.00000

 k-point   112 :       0.1406    0.1406    0.2812
  band No.  band energies     occupation
      1      -5.4478      1.00000
      2       2.8683      1.00000
      3       3.9789      1.00000
      4       5.5897      1.00000
      5       9.0520      0.00000
      6       9.2219      0.00000
      7       9.4797      0.00000
      8      11.6218      0.00000
      9      12.1434      0.00000

 k-point   113 :       0.1328    0.1328    0.2656
  band No.  band energies     occupation
      1      -5.5216      1.00000
      2       3.0675      1.00000
      3       4.1317      1.00000
      4       5.6379      1.00000
      5       9.0467      0.00000
      6       9.1442      0.00000
      7       9.3910      0.00000
      8      11.6025      0.00000
      9      12.1970      0.00000

 k-point   114 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation
      1      -5.5915      1.00000
      2       3.2694      1.00000
      3       4.2848      1.00000
      4       5.6825      1.00000
      5       9.0364      0.00000
      6       9.0710      0.00000
      7       9.3065      0.00000
      8      11.5648      0.00000
      9      12.2644      0.00000

 k-point   115 :       0.1172    0.1172    0.2344
  band No.  band energies     occupation
      1      -5.6574      1.00000
      2       3.4736      1.00000
      3       4.4374      1.00000
      4       5.7234      1.00000
      5       9.0023      0.00000
      6       9.0217      0.00000
      7       9.2255      0.00000
      8      11.5022      0.00000
      9      12.3412      0.00000

 k-point   116 :       0.1094    0.1094    0.2188
  band No.  band energies     occupation
      1      -5.7191      1.00000
      2       3.6811      1.00000
      3       4.5896      1.00000
      4       5.7609      1.00000
      5       8.9386      0.00000
      6       9.0037      0.00000
      7       9.1489      0.00000
      8      11.4111      0.00000
      9      12.4351      0.00000

 k-point   117 :       0.1016    0.1016    0.2031
  band No.  band energies     occupation
      1      -5.7769      1.00000
      2       3.8887      1.00000
      3       4.7393      1.00000
      4       5.7947      1.00000
      5       8.8786      0.00000
      6       8.9820      0.00000
      7       9.0745      0.00000
      8      11.2883      0.00000
      9      12.5289      0.00000

 k-point   118 :       0.0938    0.0938    0.1875
  band No.  band energies     occupation
      1      -5.8305      1.00000
      2       4.0973      1.00000
      3       4.8864      1.00000
      4       5.8250      1.00000
      5       8.8230      0.00000
      6       8.9577      0.00000
      7       9.0034      0.00000
      8      11.1374      0.00000
      9      12.6301      0.00000

 k-point   119 :       0.0859    0.0859    0.1719
  band No.  band energies     occupation
      1      -5.8800      1.00000
      2       4.3063      1.00000
      3       5.0298      1.00000
      4       5.8521      1.00000
      5       8.7719      0.00000
      6       8.9314      0.00000
      7       8.9357      0.00000
      8      10.9641      0.00000
      9      12.7387      0.00000

 k-point   120 :       0.0781    0.0781    0.1562
  band No.  band energies     occupation
      1      -5.9252      1.00000
      2       4.5144      1.00000
      3       5.1686      1.00000
      4       5.8765      1.00000
      5       8.7252      0.00000
      6       8.8715      0.00000
      7       8.9023      0.00000
      8      10.7758      0.00000
      9      12.8567      0.00000

 k-point   121 :       0.0703    0.0703    0.1406
  band No.  band energies     occupation
      1      -5.9663      1.00000
      2       4.7206      1.00000
      3       5.3015      1.00000
      4       5.8975      1.00000
      5       8.6830      0.00000
      6       8.8107      0.00000
      7       8.8704      0.00000
      8      10.5797      0.00000
      9      12.9734      0.00000

 k-point   122 :       0.0625    0.0625    0.1250
  band No.  band energies     occupation
      1      -6.0030      1.00000
      2       4.9236      1.00000
      3       5.4280      1.00000
      4       5.9157      1.00000
      5       8.6452      0.00000
      6       8.7537      0.00000
      7       8.8358      0.00000
      8      10.3832      0.00000
      9      13.0921      0.00000

 k-point   123 :       0.0547    0.0547    0.1094
  band No.  band energies     occupation
      1      -6.0355      1.00000
      2       5.1208      1.00000
      3       5.5450      1.00000
      4       5.9312      1.00000
      5       8.6118      0.00000
      6       8.7009      0.00000
      7       8.7969      0.00000
      8      10.1929      0.00000
      9      13.2113      0.00000

 k-point   124 :       0.0469    0.0469    0.0938
  band No.  band energies     occupation
      1      -6.0637      1.00000
      2       5.3096      1.00000
      3       5.6516      1.00000
      4       5.9444      1.00000
      5       8.5828      0.00000
      6       8.6527      0.00000
      7       8.7533      0.00000
      8      10.0155      0.00000
      9      13.3264      0.00000

 k-point   125 :       0.0391    0.0391    0.0781
  band No.  band energies     occupation
      1      -6.0876      1.00000
      2       5.4863      1.00000
      3       5.7463      1.00000
      4       5.9552      1.00000
      5       8.5584      0.00000
      6       8.6099      0.00000
      7       8.7044      0.00000
      8       9.8573      0.00000
      9      13.4367      0.00000

 k-point   126 :       0.0312    0.0312    0.0625
  band No.  band energies     occupation
      1      -6.1072      1.00000
      2       5.6462      1.00000
      3       5.8271      1.00000
      4       5.9639      1.00000
      5       8.5383      0.00000
      6       8.5731      0.00000
      7       8.6513      0.00000
      8       9.7241      0.00000
      9      13.5833      0.00000

 k-point   127 :       0.0234    0.0234    0.0469
  band No.  band energies     occupation
      1      -6.1224      1.00000
      2       5.7828      1.00000
      3       5.8922      1.00000
      4       5.9705      1.00000
      5       8.5227      0.00000
      6       8.5432      0.00000
      7       8.5973      0.00000
      8       9.6197      0.00000
      9      13.7010      0.00000

 k-point   128 :       0.0156    0.0156    0.0312
  band No.  band energies     occupation
      1      -6.1333      1.00000
      2       5.8888      1.00000
      3       5.9402      1.00000
      4       5.9752      1.00000
      5       8.5116      0.00000
      6       8.5211      0.00000
      7       8.5491      0.00000
      8       9.5459      0.00000
      9      13.6879      0.00000

 k-point   129 :       0.0078    0.0078    0.0156
  band No.  band energies     occupation
      1      -6.1399      1.00000
      2       5.9555      1.00000
      3       5.9690      1.00000
      4       5.9780      1.00000
      5       8.5049      0.00000
      6       8.5073      0.00000
      7       8.5150      0.00000
      8       9.5022      0.00000
      9      13.7328      0.00000

 k-point   130 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1420      1.00000
      2       5.9789      1.00000
      3       5.9789      1.00000
      4       5.9789      1.00000
      5       8.5027      0.00000
      6       8.5027      0.00000
      7       8.5027      0.00000
      8       9.4878      0.00000
      9      13.7368      0.00000

 k-point   131 :       0.0128    0.0128    0.0128
  band No.  band energies     occupation
      1      -6.1398      1.00000
      2       5.9523      1.00000
      3       5.9749      1.00000
      4       5.9749      1.00000
      5       8.5084      0.00000
      6       8.5084      0.00000
      7       8.5105      0.00000
      8       9.5023      0.00000
      9      13.7282      0.00000

 k-point   132 :       0.0256    0.0256    0.0256
  band No.  band energies     occupation
      1      -6.1332      1.00000
      2       5.8760      1.00000
      3       5.9633      1.00000
      4       5.9633      1.00000
      5       8.5254      0.00000
      6       8.5254      0.00000
      7       8.5306      0.00000
      8       9.5470      0.00000
      9      13.7030      0.00000

 k-point   133 :       0.0385    0.0385    0.0385
  band No.  band energies     occupation
      1      -6.1222      1.00000
      2       5.7553      1.00000
      3       5.9442      1.00000
      4       5.9442      1.00000
      5       8.5531      0.00000
      6       8.5531      0.00000
      7       8.5542      0.00000
      8       9.6234      0.00000
      9      13.6629      0.00000

 k-point   134 :       0.0513    0.0513    0.0513
  band No.  band energies     occupation
      1      -6.1069      1.00000
      2       5.5996      1.00000
      3       5.9184      1.00000
      4       5.9184      1.00000
      5       8.5725      0.00000
      6       8.5908      0.00000
      7       8.5908      0.00000
      8       9.7324      0.00000
      9      13.6101      0.00000

 k-point   135 :       0.0641    0.0641    0.0641
  band No.  band energies     occupation
      1      -6.0871      1.00000
      2       5.4173      1.00000
      3       5.8876      1.00000
      4       5.8876      1.00000
      5       8.5801      0.00000
      6       8.6377      0.00000
      7       8.6377      0.00000
      8       9.8719      0.00000
      9      13.5488      0.00000

 k-point   136 :       0.0769    0.0769    0.0769
  band No.  band energies     occupation
      1      -6.0629      1.00000
      2       5.2149      1.00000
      3       5.8506      1.00000
      4       5.8506      1.00000
      5       8.5754      0.00000
      6       8.6920      0.00000
      7       8.6920      0.00000
      8      10.0371      0.00000
      9      13.4810      0.00000

 k-point   137 :       0.0897    0.0897    0.0897
  band No.  band energies     occupation
      1      -6.0345      1.00000
      2       4.9980      1.00000
      3       5.8094      1.00000
      4       5.8094      1.00000
      5       8.5591      0.00000
      6       8.7526      0.00000
      7       8.7526      0.00000
      8      10.2224      0.00000
      9      13.4080      0.00000

 k-point   138 :       0.1026    0.1026    0.1026
  band No.  band energies     occupation
      1      -6.0017      1.00000
      2       4.7705      1.00000
      3       5.7647      1.00000
      4       5.7647      1.00000
      5       8.5333      0.00000
      6       8.8181      0.00000
      7       8.8181      0.00000
      8      10.4228      0.00000
      9      13.3356      0.00000

 k-point   139 :       0.1154    0.1154    0.1154
  band No.  band energies     occupation
      1      -5.9646      1.00000
      2       4.5356      1.00000
      3       5.7173      1.00000
      4       5.7173      1.00000
      5       8.4998      0.00000
      6       8.8871      0.00000
      7       8.8871      0.00000
      8      10.6338      0.00000
      9      13.2654      0.00000

 k-point   140 :       0.1282    0.1282    0.1282
  band No.  band energies     occupation
      1      -5.9233      1.00000
      2       4.2943      1.00000
      3       5.6680      1.00000
      4       5.6680      1.00000
      5       8.4601      0.00000
      6       8.9578      0.00000
      7       8.9578      0.00000
      8      10.8522      0.00000
      9      13.1985      0.00000

 k-point   141 :       0.1410    0.1410    0.1410
  band No.  band energies     occupation
      1      -5.8777      1.00000
      2       4.0509      1.00000
      3       5.6175      1.00000
      4       5.6175      1.00000
      5       8.4166      0.00000
      6       9.0291      0.00000
      7       9.0291      0.00000
      8      11.0753      0.00000
      9      13.1396      0.00000

 k-point   142 :       0.1538    0.1538    0.1538
  band No.  band energies     occupation
      1      -5.8279      1.00000
      2       3.8056      1.00000
      3       5.5653      1.00000
      4       5.5653      1.00000
      5       8.3699      0.00000
      6       9.0989      0.00000
      7       9.0989      0.00000
      8      11.3011      0.00000
      9      13.0869      0.00000

 k-point   143 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation
      1      -5.7740      1.00000
      2       3.5594      1.00000
      3       5.5139      1.00000
      4       5.5139      1.00000
      5       8.3212      0.00000
      6       9.1665      0.00000
      7       9.1665      0.00000
      8      11.5284      0.00000
      9      13.0477      0.00000

 k-point   144 :       0.1795    0.1795    0.1795
  band No.  band energies     occupation
      1      -5.7159      1.00000
      2       3.3132      1.00000
      3       5.4626      1.00000
      4       5.4626      1.00000
      5       8.2712      0.00000
      6       9.2299      0.00000
      7       9.2299      0.00000
      8      11.7559      0.00000
      9      13.0212      0.00000

 k-point   145 :       0.1923    0.1923    0.1923
  band No.  band energies     occupation
      1      -5.6539      1.00000
      2       3.0670      1.00000
      3       5.4114      1.00000
      4       5.4114      1.00000
      5       8.2200      0.00000
      6       9.2869      0.00000
      7       9.2869      0.00000
      8      11.9823      0.00000
      9      12.9987      0.00000

 k-point   146 :       0.2051    0.2051    0.2051
  band No.  band energies     occupation
      1      -5.5878      1.00000
      2       2.8228      1.00000
      3       5.3616      1.00000
      4       5.3616      1.00000
      5       8.1693      0.00000
      6       9.3382      0.00000
      7       9.3382      0.00000
      8      12.2070      0.00000
      9      13.0020      0.00000

 k-point   147 :       0.2179    0.2179    0.2179
  band No.  band energies     occupation
      1      -5.5179      1.00000
      2       2.5805      1.00000
      3       5.3130      1.00000
      4       5.3130      1.00000
      5       8.1197      0.00000
      6       9.3820      0.00000
      7       9.3820      0.00000
      8      12.4302      0.00000
      9      13.0249      0.00000

 k-point   148 :       0.2308    0.2308    0.2308
  band No.  band energies     occupation
      1      -5.4441      1.00000
      2       2.3404      1.00000
      3       5.2658      1.00000
      4       5.2658      1.00000
      5       8.0701      0.00000
      6       9.4176      0.00000
      7       9.4176      0.00000
      8      12.6477      0.00000
      9      13.0621      0.00000

 k-point   149 :       0.2436    0.2436    0.2436
  band No.  band energies     occupation
      1      -5.3666      1.00000
      2       2.1032      1.00000
      3       5.2201      1.00000
      4       5.2201      1.00000
      5       8.0236      0.00000
      6       9.4447      0.00000
      7       9.4447      0.00000
      8      12.8610      0.00000
      9      13.1173      0.00000

 k-point   150 :       0.2564    0.2564    0.2564
  band No.  band energies     occupation
      1      -5.2856      1.00000
      2       1.8690      1.00000
      3       5.1761      1.00000
      4       5.1761      1.00000
      5       7.9764      0.00000
      6       9.4636      0.00000
      7       9.4636      0.00000
      8      13.0631      0.00000
      9      13.1902      0.00000
 Fermi energy:         6.1987143075

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1420      1.00000
      2       5.9788      1.00000
      3       5.9788      1.00000
      4       5.9788      1.00000
      5       8.5027      0.00000
      6       8.5027      0.00000
      7       8.5027      0.00000
      8       9.4878      0.00000
      9      13.7381      0.00000

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

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation
      1      -5.0880      1.00000
      2       1.3474      1.00000
      3       5.0825      1.00000
      4       5.0825      1.00000
      5       7.8744      0.00000
      6       9.4767      0.00000
      7       9.4767      0.00000
      8      13.4194      0.00000
      9      13.4586      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation
      1      -4.0159      1.00000
      2      -0.7340      1.00000
      3       4.7906      1.00000
      4       4.7906      1.00000
      5       7.5470      0.00000
      6       9.2972      0.00000
      7       9.2972      0.00000
      8      13.5782      0.00000
      9      15.5011      0.00000

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

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.1600      1.00000
      2       2.1776      1.00000
      3       4.3819      1.00000
      4       4.4147      1.00000
      5       7.9806      0.00000
      6       9.9213      0.00000
      7      10.4505      0.00000
      8      10.7381      0.00000
      9      14.2608      0.00000

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

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation
      1      -3.5434      1.00000
      2      -0.9574      1.00000
      3       3.2489      1.00000
      4       4.4328      1.00000
      5       8.1650      0.00000
      6       9.6782      0.00000
      7      10.0679      0.00000
      8      14.1197      0.00000
      9      14.6693      0.00000

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

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

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -4.7078      1.00000
      2       1.8049      1.00000
      3       3.7762      1.00000
      4       3.7762      1.00000
      5       6.7881      0.00000
      6       8.4668      0.00000
      7      12.4160      0.00000
      8      12.4160      0.00000
      9      14.9429      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.7847      1.00000
      2       0.2711      1.00000
      3       2.7554      1.00000
      4       3.5120      1.00000
      5       7.0687      0.00000
      6       8.5761      0.00000
      7      12.6569      0.00000
      8      12.7874      0.00000
      9      16.9709      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation
      1      -2.8347      1.00000
      2      -0.9478      1.00000
      3       1.7688      1.00000
      4       3.6866      1.00000
      5       7.3078      0.00000
      6      10.8632      0.00000
      7      12.2617      0.00000
      8      12.3913      0.00000
      9      15.0718      0.00000

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

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.9862      1.00000
      2      -0.7412      1.00000
      3       3.1311      1.00000
      4       3.1311      1.00000
      5       6.4072      0.00000
      6       6.9158      0.00000
      7      15.1114      0.00000
      8      15.1114      0.00000
      9      17.3248      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation
      1      -2.0076      1.00000
      2      -1.7225      1.00000
      3       2.1850      1.00000
      4       3.1948      1.00000
      5       6.7074      0.00000
      6       8.0125      0.00000
      7      14.8702      0.00000
      8      15.3476      0.00000
      9      15.5019      0.00000

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

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

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

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

 k-point    21 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1420      1.00000
      2       5.9788      1.00000
      3       5.9788      1.00000
      4       5.9788      1.00000
      5       8.5027      0.00000
      6       8.5027      0.00000
      7       8.5027      0.00000
      8       9.4878      0.00000
      9      13.7404      0.00000

 k-point    22 :       0.0111    0.0000    0.0111
  band No.  band energies     occupation
      1      -6.1399      1.00000
      2       5.9641      1.00000
      3       5.9688      1.00000
      4       5.9689      1.00000
      5       8.4969      0.00000
      6       8.5154      0.00000
      7       8.5154      0.00000
      8       9.5022      0.00000
      9      13.7349      0.00000

 k-point    23 :       0.0222    0.0000    0.0222
  band No.  band energies     occupation
      1      -6.1333      1.00000
      2       5.9209      1.00000
      3       5.9396      1.00000
      4       5.9396      1.00000
      5       8.4797      0.00000
      6       8.5528      0.00000
      7       8.5528      0.00000
      8       9.5444      0.00000
      9      13.6758      0.00000

 k-point    24 :       0.0333    0.0000    0.0333
  band No.  band energies     occupation
      1      -6.1222      1.00000
      2       5.8521      1.00000
      3       5.8936      1.00000
      4       5.8936      1.00000
      5       8.4516      0.00000
      6       8.6135      0.00000
      7       8.6135      0.00000
      8       9.6124      0.00000
      9      13.5915      0.00000

 k-point    25 :       0.0444    0.0000    0.0444
  band No.  band energies     occupation
      1      -6.1068      1.00000
      2       5.7588      1.00000
      3       5.8314      1.00000
      4       5.8314      1.00000
      5       8.4131      0.00000
      6       8.6946      0.00000
      7       8.6946      0.00000
      8       9.7018      0.00000
      9      13.4514      0.00000

 k-point    26 :       0.0556    0.0000    0.0556
  band No.  band energies     occupation
      1      -6.0870      1.00000
      2       5.6452      1.00000
      3       5.7565      1.00000
      4       5.7566      1.00000
      5       8.3651      0.00000
      6       8.7937      0.00000
      7       8.7937      0.00000
      8       9.8082      0.00000
      9      13.3116      0.00000

 k-point    27 :       0.0667    0.0000    0.0667
  band No.  band energies     occupation
      1      -6.0628      1.00000
      2       5.5148      1.00000
      3       5.6717      1.00000
      4       5.6717      1.00000
      5       8.3088      0.00000
      6       8.9081      0.00000
      7       8.9081      0.00000
      8       9.9268      0.00000
      9      13.1592      0.00000

 k-point    28 :       0.0778    0.0000    0.0778
  band No.  band energies     occupation
      1      -6.0342      1.00000
      2       5.3706      1.00000
      3       5.5793      1.00000
      4       5.5793      1.00000
      5       8.2451      0.00000
      6       9.0354      0.00000
      7       9.0354      0.00000
      8      10.0516      0.00000
      9      13.0009      0.00000

 k-point    29 :       0.0889    0.0000    0.0889
  band No.  band energies     occupation
      1      -6.0012      1.00000
      2       5.2150      1.00000
      3       5.4812      1.00000
      4       5.4812      1.00000
      5       8.1752      0.00000
      6       9.1736      0.00000
      7       9.1736      0.00000
      8      10.1760      0.00000
      9      12.8449      0.00000

 k-point    30 :       0.1000    0.0000    0.1000
  band No.  band energies     occupation
      1      -5.9639      1.00000
      2       5.0499      1.00000
      3       5.3791      1.00000
      4       5.3791      1.00000
      5       8.1002      0.00000
      6       9.3208      0.00000
      7       9.3208      0.00000
      8      10.2917      0.00000
      9      12.6930      0.00000

 k-point    31 :       0.1111    0.0000    0.1111
  band No.  band energies     occupation
      1      -5.9222      1.00000
      2       4.8779      1.00000
      3       5.2745      1.00000
      4       5.2745      1.00000
      5       8.0211      0.00000
      6       9.4760      0.00000
      7       9.4760      0.00000
      8      10.3889      0.00000
      9      12.5717      0.00000

 k-point    32 :       0.1222    0.0000    0.1222
  band No.  band energies     occupation
      1      -5.8762      1.00000
      2       4.6999      1.00000
      3       5.1685      1.00000
      4       5.1685      1.00000
      5       7.9390      0.00000
      6       9.6377      0.00000
      7       9.6377      0.00000
      8      10.4556      0.00000
      9      12.4858      0.00000

 k-point    33 :       0.1333    0.0000    0.1333
  band No.  band energies     occupation
      1      -5.8259      1.00000
      2       4.5166      1.00000
      3       5.0602      1.00000
      4       5.0602      1.00000
      5       7.8540      0.00000
      6       9.8040      0.00000
      7       9.8040      0.00000
      8      10.4800      0.00000
      9      12.4474      0.00000

 k-point    34 :       0.1444    0.0000    0.1444
  band No.  band energies     occupation
      1      -5.7712      1.00000
      2       4.3298      1.00000
      3       4.9538      1.00000
      4       4.9538      1.00000
      5       7.7683      0.00000
      6       9.9763      0.00000
      7       9.9763      0.00000
      8      10.4555      0.00000
      9      12.4640      0.00000

 k-point    35 :       0.1556    0.0000    0.1556
  band No.  band energies     occupation
      1      -5.7122      1.00000
      2       4.1394      1.00000
      3       4.8480      1.00000
      4       4.8480      1.00000
      5       7.6819      0.00000
      6      10.1515      0.00000
      7      10.1515      0.00000
      8      10.3822      0.00000
      9      12.5323      0.00000

 k-point    36 :       0.1667    0.0000    0.1667
  band No.  band energies     occupation
      1      -5.6490      1.00000
      2       3.9468      1.00000
      3       4.7435      1.00000
      4       4.7436      1.00000
      5       7.5954      0.00000
      6      10.2711      0.00000
      7      10.3317      0.00000
      8      10.3317      0.00000
      9      12.6483      0.00000

 k-point    37 :       0.1778    0.0000    0.1778
  band No.  band energies     occupation
      1      -5.5814      1.00000
      2       3.7521      1.00000
      3       4.6407      1.00000
      4       4.6407      1.00000
      5       7.5096      0.00000
      6      10.1318      0.00000
      7      10.5151      0.00000
      8      10.5151      0.00000
      9      12.7992      0.00000

 k-point    38 :       0.1889    0.0000    0.1889
  band No.  band energies     occupation
      1      -5.5096      1.00000
      2       3.5556      1.00000
      3       4.5399      1.00000
      4       4.5399      1.00000
      5       7.4248      0.00000
      6       9.9755      0.00000
      7      10.7028      0.00000
      8      10.7028      0.00000
      9      12.9791      0.00000

 k-point    39 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation
      1      -5.4336      1.00000
      2       3.3576      1.00000
      3       4.4413      1.00000
      4       4.4413      1.00000
      5       7.3416      0.00000
      6       9.8060      0.00000
      7      10.8918      0.00000
      8      10.8918      0.00000
      9      13.1738      0.00000

 k-point    40 :       0.2111    0.0000    0.2111
  band No.  band energies     occupation
      1      -5.3534      1.00000
      2       3.1585      1.00000
      3       4.3452      1.00000
      4       4.3452      1.00000
      5       7.2602      0.00000
      6       9.6301      0.00000
      7      11.0830      0.00000
      8      11.0831      0.00000
      9      13.3819      0.00000

 k-point    41 :       0.2222    0.0000    0.2222
  band No.  band energies     occupation
      1      -5.2690      1.00000
      2       2.9584      1.00000
      3       4.2517      1.00000
      4       4.2517      1.00000
      5       7.1812      0.00000
      6       9.4513      0.00000
      7      11.2764      0.00000
      8      11.2764      0.00000
      9      13.6000      0.00000

 k-point    42 :       0.2333    0.0000    0.2333
  band No.  band energies     occupation
      1      -5.1804      1.00000
      2       2.7575      1.00000
      3       4.1611      1.00000
      4       4.1611      1.00000
      5       7.1047      0.00000
      6       9.2723      0.00000
      7      11.4717      0.00000
      8      11.4717      0.00000
      9      13.8255      0.00000

 k-point    43 :       0.2444    0.0000    0.2444
  band No.  band energies     occupation
      1      -5.0878      1.00000
      2       2.5559      1.00000
      3       4.0734      1.00000
      4       4.0734      1.00000
      5       7.0312      0.00000
      6       9.0946      0.00000
      7      11.6675      0.00000
      8      11.6675      0.00000
      9      14.0564      0.00000

 k-point    44 :       0.2556    0.0000    0.2556
  band No.  band energies     occupation
      1      -4.9910      1.00000
      2       2.3540      1.00000
      3       3.9889      1.00000
      4       3.9889      1.00000
      5       6.9608      0.00000
      6       8.9198      0.00000
      7      11.8660      0.00000
      8      11.8660      0.00000
      9      14.2913      0.00000

 k-point    45 :       0.2667    0.0000    0.2667
  band No.  band energies     occupation
      1      -4.8900      1.00000
      2       2.1518      1.00000
      3       3.9077      1.00000
      4       3.9077      1.00000
      5       6.8945      0.00000
      6       8.7492      0.00000
      7      12.0700      0.00000
      8      12.0700      0.00000
      9      14.5311      0.00000

 k-point    46 :       0.2778    0.0000    0.2778
  band No.  band energies     occupation
      1      -4.7852      1.00000
      2       1.9495      1.00000
      3       3.8298      1.00000
      4       3.8298      1.00000
      5       6.8311      0.00000
      6       8.5827      0.00000
      7      12.2714      0.00000
      8      12.2714      0.00000
      9      14.7708      0.00000

 k-point    47 :       0.2889    0.0000    0.2889
  band No.  band energies     occupation
      1      -4.6763      1.00000
      2       1.7471      1.00000
      3       3.7552      1.00000
      4       3.7552      1.00000
      5       6.7715      0.00000
      6       8.4213      0.00000
      7      12.4740      0.00000
      8      12.4740      0.00000
      9      15.0120      0.00000

 k-point    48 :       0.3000    0.0000    0.3000
  band No.  band energies     occupation
      1      -4.5635      1.00000
      2       1.5449      1.00000
      3       3.6842      1.00000
      4       3.6842      1.00000
      5       6.7159      0.00000
      6       8.2653      0.00000
      7      12.6779      0.00000
      8      12.6779      0.00000
      9      15.2550      0.00000

 k-point    49 :       0.3111    0.0000    0.3111
  band No.  band energies     occupation
      1      -4.4468      1.00000
      2       1.3429      1.00000
      3       3.6167      1.00000
      4       3.6167      1.00000
      5       6.6644      0.00000
      6       8.1151      0.00000
      7      12.8829      0.00000
      8      12.8829      0.00000
      9      15.5571      0.00000

 k-point    50 :       0.3222    0.0000    0.3222
  band No.  band energies     occupation
      1      -4.3262      1.00000
      2       1.1414      1.00000
      3       3.5528      1.00000
      4       3.5528      1.00000
      5       6.6172      0.00000
      6       7.9710      0.00000
      7      13.0891      0.00000
      8      13.0891      0.00000
      9      15.7375      0.00000

 k-point    51 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation
      1      -4.2018      1.00000
      2       0.9403      1.00000
      3       3.4918      1.00000
      4       3.4918      1.00000
      5       6.5744      0.00000
      6       7.8325      0.00000
      7      13.2959      0.00000
      8      13.2959      0.00000
      9      15.9075      0.00000

 k-point    52 :       0.3444    0.0000    0.3444
  band No.  band energies     occupation
      1      -4.0733      1.00000
      2       0.7399      1.00000
      3       3.4353      1.00000
      4       3.4353      1.00000
      5       6.5372      0.00000
      6       7.7010      0.00000
      7      13.5045      0.00000
      8      13.5046      0.00000
      9      16.1822      0.00000

 k-point    53 :       0.3556    0.0000    0.3556
  band No.  band energies     occupation
      1      -3.9414      1.00000
      2       0.5404      1.00000
      3       3.3826      1.00000
      4       3.3826      1.00000
      5       6.5036      0.00000
      6       7.5759      0.00000
      7      13.7138      0.00000
      8      13.7138      0.00000
      9      16.3647      0.00000

 k-point    54 :       0.3667    0.0000    0.3667
  band No.  band energies     occupation
      1      -3.8058      1.00000
      2       0.3418      1.00000
      3       3.3336      1.00000
      4       3.3336      1.00000
      5       6.4748      0.00000
      6       7.4574      0.00000
      7      13.9240      0.00000
      8      13.9240      0.00000
      9      16.4706      0.00000

 k-point    55 :       0.3778    0.0000    0.3778
  band No.  band energies     occupation
      1      -3.6666      1.00000
      2       0.1444      1.00000
      3       3.2884      1.00000
      4       3.2884      1.00000
      5       6.4509      0.00000
      6       7.3454      0.00000
      7      14.1351      0.00000
      8      14.1351      0.00000
      9      16.6348      0.00000

 k-point    56 :       0.3889    0.0000    0.3889
  band No.  band energies     occupation
      1      -3.5239      1.00000
      2      -0.0519      1.00000
      3       3.2470      1.00000
      4       3.2471      1.00000
      5       6.4320      0.00000
      6       7.2399      0.00000
      7      14.3469      0.00000
      8      14.3469      0.00000
      9      16.6967      0.00000

 k-point    57 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation
      1      -3.3777      1.00000
      2      -0.2475      1.00000
      3       3.2094      1.00000
      4       3.2094      1.00000
      5       6.4180      0.00000
      6       7.1398      0.00000
      7      14.5578      0.00000
      8      14.5579      0.00000
      9      16.9010      0.00000

 k-point    58 :       0.4111    0.0000    0.4111
  band No.  band energies     occupation
      1      -3.2280      1.00000
      2      -0.4407      1.00000
      3       3.1760      1.00000
      4       3.1760      1.00000
      5       6.4101      0.00000
      6       7.0478      0.00000
      7      14.7779      0.00000
      8      14.7779      0.00000
      9      17.1841      0.00000

 k-point    59 :       0.4222    0.0000    0.4222
  band No.  band energies     occupation
      1      -3.0750      1.00000
      2      -0.6325      1.00000
      3       3.1463      1.00000
      4       3.1463      1.00000
      5       6.4067      0.00000
      6       6.9620      0.00000
      7      14.9904      0.00000
      8      14.9904      0.00000
      9      17.2381      0.00000

 k-point    60 :       0.4333    0.0000    0.4333
  band No.  band energies     occupation
      1      -2.9188      1.00000
      2      -0.8224      1.00000
      3       3.1206      1.00000
      4       3.1206      1.00000
      5       6.4087      0.00000
      6       6.8826      0.00000
      7      15.2020      0.00000
      8      15.2020      0.00000
      9      17.3986      0.00000

 k-point    61 :       0.4444    0.0000    0.4444
  band No.  band energies     occupation
      1      -2.7594      1.00000
      2      -1.0104      1.00000
      3       3.0988      1.00000
      4       3.0988      1.00000
      5       6.4162      0.00000
      6       6.8096      0.00000
      7      15.4116      0.00000
      8      15.4116      0.00000
      9      17.6416      0.00000

 k-point    62 :       0.4556    0.0000    0.4556
  band No.  band energies     occupation
      1      -2.5969      1.00000
      2      -1.1964      1.00000
      3       3.0812      1.00000
      4       3.0812      1.00000
      5       6.4302      0.00000
      6       6.7437      0.00000
      7      15.6238      0.00000
      8      15.6239      0.00000
      9      17.6536      0.00000

 k-point    63 :       0.4667    0.0000    0.4667
  band No.  band energies     occupation
      1      -2.4313      1.00000
      2      -1.3803      1.00000
      3       3.0673      1.00000
      4       3.0673      1.00000
      5       6.4488      0.00000
      6       6.6833      0.00000
      7      15.8206      0.00000
      8      15.8206      0.00000
      9      17.4473      0.00000

 k-point    64 :       0.4778    0.0000    0.4778
  band No.  band energies     occupation
      1      -2.2629      1.00000
      2      -1.5618      1.00000
      3       3.0574      1.00000
      4       3.0574      1.00000
      5       6.4732      0.00000
      6       6.6291      0.00000
      7      15.9992      0.00000
      8      15.9992      0.00000
      9      17.2647      0.00000

 k-point    65 :       0.4889    0.0000    0.4889
  band No.  band energies     occupation
      1      -2.0916      1.00000
      2      -1.7409      1.00000
      3       3.0514      1.00000
      4       3.0514      1.00000
      5       6.5034      0.00000
      6       6.5815      0.00000
      7      16.1373      0.00000
      8      16.1373      0.00000
      9      17.1241      0.00000

 k-point    66 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation
      1      -1.9176      1.00000
      2      -1.9176      1.00000
      3       3.0495      1.00000
      4       3.0495      1.00000
      5       6.5394      0.00000
      6       6.5394      0.00000
      7      16.1932      0.00000
      8      16.1933      0.00000
      9      17.0673      0.00000

 k-point    67 :       0.5083    0.0167    0.5083
  band No.  band energies     occupation
      1      -1.9185      1.00000
      2      -1.9149      1.00000
      3       3.0314      1.00000
      4       3.0515      1.00000
      5       6.5417      0.00000
      6       6.5655      0.00000
      7      16.1645      0.00000
      8      16.1782      0.00000
      9      17.0277      0.00000

 k-point    68 :       0.5167    0.0333    0.5167
  band No.  band energies     occupation
      1      -1.9212      1.00000
      2      -1.9069      1.00000
      3       2.9792      1.00000
      4       3.0575      1.00000
      5       6.5487      0.00000
      6       6.6419      0.00000
      7      16.0822      0.00000
      8      16.1342      0.00000
      9      16.9288      0.00000

 k-point    69 :       0.5250    0.0500    0.5250
  band No.  band energies     occupation
      1      -1.9260      1.00000
      2      -1.8936      1.00000
      3       2.8969      1.00000
      4       3.0674      1.00000
      5       6.5603      0.00000
      6       6.7636      0.00000
      7      15.9543      0.00000
      8      16.0616      0.00000
      9      16.7668      0.00000

 k-point    70 :       0.5333    0.0667    0.5333
  band No.  band energies     occupation
      1      -1.9331      1.00000
      2      -1.8750      1.00000
      3       2.7918      1.00000
      4       3.0813      1.00000
      5       6.5765      0.00000
      6       6.9256      0.00000
      7      15.7957      0.00000
      8      15.9681      0.00000
      9      16.5763      0.00000

 k-point    71 :       0.5417    0.0833    0.5417
  band No.  band energies     occupation
      1      -1.9429      1.00000
      2      -1.8512      1.00000
      3       2.6697      1.00000
      4       3.0990      1.00000
      5       6.5966      0.00000
      6       7.1200      0.00000
      7      15.6103      0.00000
      8      15.8544      0.00000
      9      16.3529      0.00000

 k-point    72 :       0.5500    0.1000    0.5500
  band No.  band energies     occupation
      1      -1.9558      1.00000
      2      -1.8220      1.00000
      3       2.5375      1.00000
      4       3.1208      1.00000
      5       6.6213      0.00000
      6       7.3430      0.00000
      7      15.4136      0.00000
      8      15.7266      0.00000
      9      16.1930      0.00000

 k-point    73 :       0.5583    0.1167    0.5583
  band No.  band energies     occupation
      1      -1.9724      1.00000
      2      -1.7875      1.00000
      3       2.4003      1.00000
      4       3.1465      1.00000
      5       6.6513      0.00000
      6       7.5890      0.00000
      7      15.2074      0.00000
      8      15.5863      0.00000
      9      15.9006      0.00000

 k-point    74 :       0.5667    0.1333    0.5667
  band No.  band energies     occupation
      1      -1.9934      1.00000
      2      -1.7477      1.00000
      3       2.2625      1.00000
      4       3.1762      1.00000
      5       6.6857      0.00000
      6       7.8538      0.00000
      7      14.9933      0.00000
      8      15.4361      0.00000
      9      15.6304      0.00000

 k-point    75 :       0.5750    0.1500    0.5750
  band No.  band energies     occupation
      1      -2.0195      1.00000
      2      -1.7026      1.00000
      3       2.1279      1.00000
      4       3.2096      1.00000
      5       6.7247      0.00000
      6       8.1347      0.00000
      7      14.7774      0.00000
      8      15.2792      0.00000
      9      15.3963      0.00000

 k-point    76 :       0.5833    0.1667    0.5833
  band No.  band energies     occupation
      1      -2.0516      1.00000
      2      -1.6522      1.00000
      3       1.9994      1.00000
      4       3.2468      1.00000
      5       6.7680      0.00000
      6       8.4289      0.00000
      7      14.5598      0.00000
      8      15.1176      0.00000
      9      15.1603      0.00000

 k-point    77 :       0.5917    0.1833    0.5917
  band No.  band energies     occupation
      1      -2.0903      1.00000
      2      -1.5965      1.00000
      3       1.8796      1.00000
      4       3.2877      1.00000
      5       6.8157      0.00000
      6       8.7347      0.00000
      7      14.3418      0.00000
      8      14.9275      0.00000
      9      14.9522      0.00000

 k-point    78 :       0.6000    0.2000    0.6000
  band No.  band energies     occupation
      1      -2.1364      1.00000
      2      -1.5356      1.00000
      3       1.7707      1.00000
      4       3.3322      1.00000
      5       6.8677      0.00000
      6       9.0504      0.00000
      7      14.1246      0.00000
      8      14.6979      0.00000
      9      14.8004      0.00000

 k-point    79 :       0.6083    0.2167    0.6083
  band No.  band energies     occupation
      1      -2.1905      1.00000
      2      -1.4695      1.00000
      3       1.6742      1.00000
      4       3.3803      1.00000
      5       6.9239      0.00000
      6       9.3747      0.00000
      7      13.9087      0.00000
      8      14.4720      0.00000
      9      14.6186      0.00000

 k-point    80 :       0.6167    0.2333    0.6167
  band No.  band energies     occupation
      1      -2.2533      1.00000
      2      -1.3981      1.00000
      3       1.5912      1.00000
      4       3.4319      1.00000
      5       6.9841      0.00000
      6       9.7045      0.00000
      7      13.6944      0.00000
      8      14.2504      0.00000
      9      14.4470      0.00000

 k-point    81 :       0.6250    0.2500    0.6250
  band No.  band energies     occupation
      1      -2.3245      1.00000
      2      -1.3215      1.00000
      3       1.5233      1.00000
      4       3.4869      1.00000
      5       7.0485      0.00000
      6      10.0419      0.00000
      7      13.4830      0.00000
      8      14.0341      0.00000
      9      14.2808      0.00000

 k-point    82 :       0.3750    0.3750    0.7500
  band No.  band energies     occupation
      1      -2.3245      1.00000
      2      -1.3215      1.00000
      3       1.5233      1.00000
      4       3.4869      1.00000
      5       7.0485      0.00000
      6      10.0419      0.00000
      7      13.4830      0.00000
      8      14.0340      0.00000
      9      14.2789      0.00000

 k-point    83 :       0.3672    0.3672    0.7344
  band No.  band energies     occupation
      1      -2.3990      1.00000
      2      -1.2449      1.00000
      3       1.4733      1.00000
      4       3.5414      1.00000
      5       7.1124      0.00000
      6      10.3622      0.00000
      7      13.2874      0.00000
      8      13.8367      0.00000
      9      14.1231      0.00000

 k-point    84 :       0.3594    0.3594    0.7188
  band No.  band energies     occupation
      1      -2.4809      1.00000
      2      -1.1635      1.00000
      3       1.4370      1.00000
      4       3.5988      1.00000
      5       7.1799      0.00000
      6      10.6858      0.00000
      7      13.0961      0.00000
      8      13.6502      0.00000
      9      13.9806      0.00000

 k-point    85 :       0.3516    0.3516    0.7031
  band No.  band energies     occupation
      1      -2.5697      1.00000
      2      -1.0775      1.00000
      3       1.4144      1.00000
      4       3.6589      1.00000
      5       7.2501      0.00000
      6      11.0088      0.00000
      7      12.9062      0.00000
      8      13.4664      0.00000
      9      13.8258      0.00000

 k-point    86 :       0.3438    0.3438    0.6875
  band No.  band energies     occupation
      1      -2.6651      1.00000
      2      -0.9872      1.00000
      3       1.4045      1.00000
      4       3.7214      1.00000
      5       7.3236      0.00000
      6      11.3270      0.00000
      7      12.7193      0.00000
      8      13.2966      0.00000
      9      13.6713      0.00000

 k-point    87 :       0.3359    0.3359    0.6719
  band No.  band energies     occupation
      1      -2.7663      1.00000
      2      -0.8924      1.00000
      3       1.4074      1.00000
      4       3.7865      1.00000
      5       7.4000      0.00000
      6      11.6316      0.00000
      7      12.5358      0.00000
      8      13.1482      0.00000
      9      13.5209      0.00000

 k-point    88 :       0.3281    0.3281    0.6562
  band No.  band energies     occupation
      1      -2.8726      1.00000
      2      -0.7931      1.00000
      3       1.4224      1.00000
      4       3.8538      1.00000
      5       7.4791      0.00000
      6      11.9009      0.00000
      7      12.3557      0.00000
      8      13.0422      0.00000
      9      13.3666      0.00000

 k-point    89 :       0.3203    0.3203    0.6406
  band No.  band energies     occupation
      1      -2.9831      1.00000
      2      -0.6892      1.00000
      3       1.4488      1.00000
      4       3.9234      1.00000
      5       7.5607      0.00000
      6      12.0863      0.00000
      7      12.1790      0.00000
      8      13.0270      0.00000
      9      13.2213      0.00000

 k-point    90 :       0.3125    0.3125    0.6250
  band No.  band energies     occupation
      1      -3.0974      1.00000
      2      -0.5809      1.00000
      3       1.4859      1.00000
      4       3.9948      1.00000
      5       7.6446      0.00000
      6      12.0036      0.00000
      7      12.1338      0.00000
      8      13.0815      0.00000
      9      13.2566      0.00000

 k-point    91 :       0.3047    0.3047    0.6094
  band No.  band energies     occupation
      1      -3.2143      1.00000
      2      -0.4682      1.00000
      3       1.5333      1.00000
      4       4.0682      1.00000
      5       7.7306      0.00000
      6      11.8344      0.00000
      7      12.0702      0.00000
      8      12.9439      0.00000
      9      13.1244      0.00000

 k-point    92 :       0.2969    0.2969    0.5938
  band No.  band energies     occupation
      1      -3.3331      1.00000
      2      -0.3510      1.00000
      3       1.5901      1.00000
      4       4.1432      1.00000
      5       7.8183      0.00000
      6      11.6689      0.00000
      7      11.9547      0.00000
      8      12.8124      0.00000
      9      12.9981      0.00000

 k-point    93 :       0.2891    0.2891    0.5781
  band No.  band energies     occupation
      1      -3.4533      1.00000
      2      -0.2294      1.00000
      3       1.6557      1.00000
      4       4.2196      1.00000
      5       7.9074      0.00000
      6      11.5073      0.00000
      7      11.8188      0.00000
      8      12.6855      0.00000
      9      12.8780      0.00000

 k-point    94 :       0.2812    0.2812    0.5625
  band No.  band energies     occupation
      1      -3.5743      1.00000
      2      -0.1034      1.00000
      3       1.7296      1.00000
      4       4.2973      1.00000
      5       7.9975      0.00000
      6      11.3496      0.00000
      7      11.6752      0.00000
      8      12.5637      0.00000
      9      12.7645      0.00000

 k-point    95 :       0.2734    0.2734    0.5469
  band No.  band energies     occupation
      1      -3.6953      1.00000
      2       0.0271      1.00000
      3       1.8112      1.00000
      4       4.3762      1.00000
      5       8.0883      0.00000
      6      11.1964      0.00000
      7      11.5313      0.00000
      8      12.4477      0.00000
      9      12.6596      0.00000

 k-point    96 :       0.2656    0.2656    0.5312
  band No.  band energies     occupation
      1      -3.8161      1.00000
      2       0.1618      1.00000
      3       1.8999      1.00000
      4       4.4556      1.00000
      5       8.1790      0.00000
      6      11.0466      0.00000
      7      11.3856      0.00000
      8      12.3371      0.00000
      9      12.5600      0.00000

 k-point    97 :       0.2578    0.2578    0.5156
  band No.  band energies     occupation
      1      -3.9360      1.00000
      2       0.3008      1.00000
      3       1.9953      1.00000
      4       4.5355      1.00000
      5       8.2693      0.00000
      6      10.9009      0.00000
      7      11.2415      0.00000
      8      12.2329      0.00000
      9      12.4677      0.00000

 k-point    98 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation
      1      -4.0547      1.00000
      2       0.4447      1.00000
      3       2.0974      1.00000
      4       4.6159      1.00000
      5       8.3589      0.00000
      6      10.7607      0.00000
      7      11.1009      0.00000
      8      12.1367      0.00000
      9      12.3840      0.00000

 k-point    99 :       0.2422    0.2422    0.4844
  band No.  band energies     occupation
      1      -4.1721      1.00000
      2       0.5922      1.00000
      3       2.2049      1.00000
      4       4.6960      1.00000
      5       8.4441      0.00000
      6      10.6217      0.00000
      7      10.9585      0.00000
      8      12.0457      0.00000
      9      12.3021      0.00000

 k-point   100 :       0.2344    0.2344    0.4688
  band No.  band energies     occupation
      1      -4.2875      1.00000
      2       0.7439      1.00000
      3       2.3179      1.00000
      4       4.7749      1.00000
      5       8.5285      0.00000
      6      10.4879      0.00000
      7      10.8222      0.00000
      8      11.9631      0.00000
      9      12.2288      0.00000

 k-point   101 :       0.2266    0.2266    0.4531
  band No.  band energies     occupation
      1      -4.4007      1.00000
      2       0.8997      1.00000
      3       2.4360      1.00000
      4       4.8538      1.00000
      5       8.6094      0.00000
      6      10.3587      0.00000
      7      10.6903      0.00000
      8      11.8893      0.00000
      9      12.1688      0.00000

 k-point   102 :       0.2188    0.2188    0.4375
  band No.  band energies     occupation
      1      -4.5114      1.00000
      2       1.0597      1.00000
      3       2.5589      1.00000
      4       4.9317      1.00000
      5       8.6859      0.00000
      6      10.2337      0.00000
      7      10.5621      0.00000
      8      11.8245      0.00000
      9      12.1176      0.00000

 k-point   103 :       0.2109    0.2109    0.4219
  band No.  band energies     occupation
      1      -4.6196      1.00000
      2       1.2236      1.00000
      3       2.6862      1.00000
      4       5.0083      1.00000
      5       8.7566      0.00000
      6      10.1130      0.00000
      7      10.4355      0.00000
      8      11.7692      0.00000
      9      12.0755      0.00000

 k-point   104 :       0.2031    0.2031    0.4062
  band No.  band energies     occupation
      1      -4.7249      1.00000
      2       1.3915      1.00000
      3       2.8177      1.00000
      4       5.0832      1.00000
      5       8.8213      0.00000
      6       9.9965      0.00000
      7      10.3147      0.00000
      8      11.7236      0.00000
      9      12.0427      0.00000

 k-point   105 :       0.1953    0.1953    0.3906
  band No.  band energies     occupation
      1      -4.8271      1.00000
      2       1.5636      1.00000
      3       2.9536      1.00000
      4       5.1561      1.00000
      5       8.8789      0.00000
      6       9.8843      0.00000
      7      10.1983      0.00000
      8      11.6881      0.00000
      9      12.0196      0.00000

 k-point   106 :       0.1875    0.1875    0.3750
  band No.  band energies     occupation
      1      -4.9262      1.00000
      2       1.7393      1.00000
      3       3.0924      1.00000
      4       5.2267      1.00000
      5       8.9287      0.00000
      6       9.7764      0.00000
      7      10.0849      0.00000
      8      11.6620      0.00000
      9      12.0062      0.00000

 k-point   107 :       0.1797    0.1797    0.3594
  band No.  band energies     occupation
      1      -5.0220      1.00000
      2       1.9188      1.00000
      3       3.2343      1.00000
      4       5.2948      1.00000
      5       8.9701      0.00000
      6       9.6728      0.00000
      7       9.9752      0.00000
      8      11.6449      0.00000
      9      12.0029      0.00000

 k-point   108 :       0.1719    0.1719    0.3438
  band No.  band energies     occupation
      1      -5.1144      1.00000
      2       2.1020      1.00000
      3       3.3791      1.00000
      4       5.3610      1.00000
      5       9.0030      0.00000
      6       9.5746      0.00000
      7       9.8693      0.00000
      8      11.6355      0.00000
      9      12.0099      0.00000

 k-point   109 :       0.1641    0.1641    0.3281
  band No.  band energies     occupation
      1      -5.2034      1.00000
      2       2.2884      1.00000
      3       3.5263      1.00000
      4       5.4231      1.00000
      5       9.0265      0.00000
      6       9.4796      0.00000
      7       9.7637      0.00000
      8      11.6319      0.00000
      9      12.0268      0.00000

 k-point   110 :       0.1562    0.1562    0.3125
  band No.  band energies     occupation
      1      -5.2886      1.00000
      2       2.4784      1.00000
      3       3.6756      1.00000
      4       5.4820      1.00000
      5       9.0424      0.00000
      6       9.3890      0.00000
      7       9.6651      0.00000
      8      11.6311      0.00000
      9      12.0542      0.00000

 k-point   111 :       0.1484    0.1484    0.2969
  band No.  band energies     occupation
      1      -5.3701      1.00000
      2       2.6719      1.00000
      3       3.8267      1.00000
      4       5.5378      1.00000
      5       9.0508      0.00000
      6       9.3038      0.00000
      7       9.5711      0.00000
      8      11.6294      0.00000
      9      12.0955      0.00000

 k-point   112 :       0.1406    0.1406    0.2812
  band No.  band energies     occupation
      1      -5.4478      1.00000
      2       2.8683      1.00000
      3       3.9789      1.00000
      4       5.5897      1.00000
      5       9.0520      0.00000
      6       9.2219      0.00000
      7       9.4797      0.00000
      8      11.6218      0.00000
      9      12.1435      0.00000

 k-point   113 :       0.1328    0.1328    0.2656
  band No.  band energies     occupation
      1      -5.5216      1.00000
      2       3.0675      1.00000
      3       4.1317      1.00000
      4       5.6379      1.00000
      5       9.0467      0.00000
      6       9.1442      0.00000
      7       9.3910      0.00000
      8      11.6025      0.00000
      9      12.1970      0.00000

 k-point   114 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation
      1      -5.5915      1.00000
      2       3.2693      1.00000
      3       4.2847      1.00000
      4       5.6824      1.00000
      5       9.0364      0.00000
      6       9.0711      0.00000
      7       9.3065      0.00000
      8      11.5647      0.00000
      9      12.2645      0.00000

 k-point   115 :       0.1172    0.1172    0.2344
  band No.  band energies     occupation
      1      -5.6574      1.00000
      2       3.4735      1.00000
      3       4.4374      1.00000
      4       5.7233      1.00000
      5       9.0023      0.00000
      6       9.0217      0.00000
      7       9.2254      0.00000
      8      11.5022      0.00000
      9      12.3413      0.00000

 k-point   116 :       0.1094    0.1094    0.2188
  band No.  band energies     occupation
      1      -5.7192      1.00000
      2       3.6810      1.00000
      3       4.5896      1.00000
      4       5.7609      1.00000
      5       8.9386      0.00000
      6       9.0037      0.00000
      7       9.1489      0.00000
      8      11.4111      0.00000
      9      12.4351      0.00000

 k-point   117 :       0.1016    0.1016    0.2031
  band No.  band energies     occupation
      1      -5.7769      1.00000
      2       3.8887      1.00000
      3       4.7393      1.00000
      4       5.7946      1.00000
      5       8.8786      0.00000
      6       8.9821      0.00000
      7       9.0745      0.00000
      8      11.2882      0.00000
      9      12.5289      0.00000

 k-point   118 :       0.0938    0.0938    0.1875
  band No.  band energies     occupation
      1      -5.8306      1.00000
      2       4.0973      1.00000
      3       4.8864      1.00000
      4       5.8249      1.00000
      5       8.8231      0.00000
      6       8.9577      0.00000
      7       9.0034      0.00000
      8      11.1373      0.00000
      9      12.6301      0.00000

 k-point   119 :       0.0859    0.0859    0.1719
  band No.  band energies     occupation
      1      -5.8800      1.00000
      2       4.3063      1.00000
      3       5.0298      1.00000
      4       5.8520      1.00000
      5       8.7720      0.00000
      6       8.9315      0.00000
      7       8.9357      0.00000
      8      10.9641      0.00000
      9      12.7388      0.00000

 k-point   120 :       0.0781    0.0781    0.1562
  band No.  band energies     occupation
      1      -5.9253      1.00000
      2       4.5144      1.00000
      3       5.1686      1.00000
      4       5.8764      1.00000
      5       8.7253      0.00000
      6       8.8715      0.00000
      7       8.9023      0.00000
      8      10.7758      0.00000
      9      12.8568      0.00000

 k-point   121 :       0.0703    0.0703    0.1406
  band No.  band energies     occupation
      1      -5.9663      1.00000
      2       4.7205      1.00000
      3       5.3015      1.00000
      4       5.8974      1.00000
      5       8.6830      0.00000
      6       8.8107      0.00000
      7       8.8705      0.00000
      8      10.5797      0.00000
      9      12.9735      0.00000

 k-point   122 :       0.0625    0.0625    0.1250
  band No.  band energies     occupation
      1      -6.0030      1.00000
      2       4.9236      1.00000
      3       5.4279      1.00000
      4       5.9156      1.00000
      5       8.6452      0.00000
      6       8.7537      0.00000
      7       8.8358      0.00000
      8      10.3832      0.00000
      9      13.0926      0.00000

 k-point   123 :       0.0547    0.0547    0.1094
  band No.  band energies     occupation
      1      -6.0355      1.00000
      2       5.1207      1.00000
      3       5.5449      1.00000
      4       5.9312      1.00000
      5       8.6118      0.00000
      6       8.7009      0.00000
      7       8.7970      0.00000
      8      10.1929      0.00000
      9      13.2162      0.00000

 k-point   124 :       0.0469    0.0469    0.0938
  band No.  band energies     occupation
      1      -6.0637      1.00000
      2       5.3095      1.00000
      3       5.6516      1.00000
      4       5.9443      1.00000
      5       8.5829      0.00000
      6       8.6528      0.00000
      7       8.7533      0.00000
      8      10.0154      0.00000
      9      13.3261      0.00000

 k-point   125 :       0.0391    0.0391    0.0781
  band No.  band energies     occupation
      1      -6.0876      1.00000
      2       5.4863      1.00000
      3       5.7462      1.00000
      4       5.9551      1.00000
      5       8.5584      0.00000
      6       8.6099      0.00000
      7       8.7045      0.00000
      8       9.8573      0.00000
      9      13.4378      0.00000

 k-point   126 :       0.0312    0.0312    0.0625
  band No.  band energies     occupation
      1      -6.1072      1.00000
      2       5.6461      1.00000
      3       5.8270      1.00000
      4       5.9638      1.00000
      5       8.5384      0.00000
      6       8.5731      0.00000
      7       8.6513      0.00000
      8       9.7241      0.00000
      9      13.5606      0.00000

 k-point   127 :       0.0234    0.0234    0.0469
  band No.  band energies     occupation
      1      -6.1224      1.00000
      2       5.7828      1.00000
      3       5.8922      1.00000
      4       5.9704      1.00000
      5       8.5228      0.00000
      6       8.5433      0.00000
      7       8.5974      0.00000
      8       9.6197      0.00000
      9      13.6275      0.00000

 k-point   128 :       0.0156    0.0156    0.0312
  band No.  band energies     occupation
      1      -6.1333      1.00000
      2       5.8888      1.00000
      3       5.9401      1.00000
      4       5.9751      1.00000
      5       8.5116      0.00000
      6       8.5211      0.00000
      7       8.5492      0.00000
      8       9.5458      0.00000
      9      13.6928      0.00000

 k-point   129 :       0.0078    0.0078    0.0156
  band No.  band energies     occupation
      1      -6.1399      1.00000
      2       5.9555      1.00000
      3       5.9689      1.00000
      4       5.9779      1.00000
      5       8.5050      0.00000
      6       8.5073      0.00000
      7       8.5150      0.00000
      8       9.5021      0.00000
      9      13.7285      0.00000

 k-point   130 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.1420      1.00000
      2       5.9788      1.00000
      3       5.9788      1.00000
      4       5.9788      1.00000
      5       8.5027      0.00000
      6       8.5027      0.00000
      7       8.5027      0.00000
      8       9.4878      0.00000
      9      13.7383      0.00000

 k-point   131 :       0.0128    0.0128    0.0128
  band No.  band energies     occupation
      1      -6.1399      1.00000
      2       5.9522      1.00000
      3       5.9749      1.00000
      4       5.9749      1.00000
      5       8.5085      0.00000
      6       8.5085      0.00000
      7       8.5105      0.00000
      8       9.5023      0.00000
      9      13.7300      0.00000

 k-point   132 :       0.0256    0.0256    0.0256
  band No.  band energies     occupation
      1      -6.1332      1.00000
      2       5.8759      1.00000
      3       5.9632      1.00000
      4       5.9632      1.00000
      5       8.5254      0.00000
      6       8.5254      0.00000
      7       8.5307      0.00000
      8       9.5469      0.00000
      9      13.7064      0.00000

 k-point   133 :       0.0385    0.0385    0.0385
  band No.  band energies     occupation
      1      -6.1223      1.00000
      2       5.7552      1.00000
      3       5.9442      1.00000
      4       5.9442      1.00000
      5       8.5531      0.00000
      6       8.5531      0.00000
      7       8.5542      0.00000
      8       9.6234      0.00000
      9      13.6631      0.00000

 k-point   134 :       0.0513    0.0513    0.0513
  band No.  band energies     occupation
      1      -6.1069      1.00000
      2       5.5995      1.00000
      3       5.9184      1.00000
      4       5.9184      1.00000
      5       8.5726      0.00000
      6       8.5908      0.00000
      7       8.5908      0.00000
      8       9.7323      0.00000
      9      13.6106      0.00000

 k-point   135 :       0.0641    0.0641    0.0641
  band No.  band energies     occupation
      1      -6.0871      1.00000
      2       5.4173      1.00000
      3       5.8876      1.00000
      4       5.8876      1.00000
      5       8.5802      0.00000
      6       8.6377      0.00000
      7       8.6377      0.00000
      8       9.8719      0.00000
      9      13.5483      0.00000

 k-point   136 :       0.0769    0.0769    0.0769
  band No.  band energies     occupation
      1      -6.0630      1.00000
      2       5.2149      1.00000
      3       5.8506      1.00000
      4       5.8506      1.00000
      5       8.5754      0.00000
      6       8.6920      0.00000
      7       8.6920      0.00000
      8      10.0370      0.00000
      9      13.4798      0.00000

 k-point   137 :       0.0897    0.0897    0.0897
  band No.  band energies     occupation
      1      -6.0345      1.00000
      2       4.9979      1.00000
      3       5.8093      1.00000
      4       5.8093      1.00000
      5       8.5591      0.00000
      6       8.7526      0.00000
      7       8.7526      0.00000
      8      10.2224      0.00000
      9      13.4081      0.00000

 k-point   138 :       0.1026    0.1026    0.1026
  band No.  band energies     occupation
      1      -6.0017      1.00000
      2       4.7705      1.00000
      3       5.7646      1.00000
      4       5.7646      1.00000
      5       8.5333      0.00000
      6       8.8181      0.00000
      7       8.8181      0.00000
      8      10.4228      0.00000
      9      13.3357      0.00000

 k-point   139 :       0.1154    0.1154    0.1154
  band No.  band energies     occupation
      1      -5.9646      1.00000
      2       4.5356      1.00000
      3       5.7173      1.00000
      4       5.7173      1.00000
      5       8.4998      0.00000
      6       8.8871      0.00000
      7       8.8871      0.00000
      8      10.6338      0.00000
      9      13.2655      0.00000

 k-point   140 :       0.1282    0.1282    0.1282
  band No.  band energies     occupation
      1      -5.9233      1.00000
      2       4.2942      1.00000
      3       5.6679      1.00000
      4       5.6679      1.00000
      5       8.4601      0.00000
      6       8.9578      0.00000
      7       8.9578      0.00000
      8      10.8521      0.00000
      9      13.1986      0.00000

 k-point   141 :       0.1410    0.1410    0.1410
  band No.  band energies     occupation
      1      -5.8777      1.00000
      2       4.0509      1.00000
      3       5.6174      1.00000
      4       5.6174      1.00000
      5       8.4166      0.00000
      6       9.0292      0.00000
      7       9.0292      0.00000
      8      11.0752      0.00000
      9      13.1396      0.00000

 k-point   142 :       0.1538    0.1538    0.1538
  band No.  band energies     occupation
      1      -5.8280      1.00000
      2       3.8056      1.00000
      3       5.5653      1.00000
      4       5.5653      1.00000
      5       8.3699      0.00000
      6       9.0990      0.00000
      7       9.0990      0.00000
      8      11.3011      0.00000
      9      13.0869      0.00000

 k-point   143 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation
      1      -5.7740      1.00000
      2       3.5594      1.00000
      3       5.5138      1.00000
      4       5.5138      1.00000
      5       8.3212      0.00000
      6       9.1665      0.00000
      7       9.1665      0.00000
      8      11.5284      0.00000
      9      13.0478      0.00000

 k-point   144 :       0.1795    0.1795    0.1795
  band No.  band energies     occupation
      1      -5.7160      1.00000
      2       3.3131      1.00000
      3       5.4626      1.00000
      4       5.4626      1.00000
      5       8.2712      0.00000
      6       9.2299      0.00000
      7       9.2299      0.00000
      8      11.7558      0.00000
      9      13.0212      0.00000

 k-point   145 :       0.1923    0.1923    0.1923
  band No.  band energies     occupation
      1      -5.6539      1.00000
      2       3.0670      1.00000
      3       5.4114      1.00000
      4       5.4114      1.00000
      5       8.2200      0.00000
      6       9.2869      0.00000
      7       9.2869      0.00000
      8      11.9822      0.00000
      9      12.9988      0.00000

 k-point   146 :       0.2051    0.2051    0.2051
  band No.  band energies     occupation
      1      -5.5878      1.00000
      2       2.8228      1.00000
      3       5.3616      1.00000
      4       5.3616      1.00000
      5       8.1693      0.00000
      6       9.3382      0.00000
      7       9.3382      0.00000
      8      12.2070      0.00000
      9      13.0021      0.00000

 k-point   147 :       0.2179    0.2179    0.2179
  band No.  band energies     occupation
      1      -5.5179      1.00000
      2       2.5805      1.00000
      3       5.3130      1.00000
      4       5.3130      1.00000
      5       8.1197      0.00000
      6       9.3820      0.00000
      7       9.3820      0.00000
      8      12.4301      0.00000
      9      13.0249      0.00000

 k-point   148 :       0.2308    0.2308    0.2308
  band No.  band energies     occupation
      1      -5.4441      1.00000
      2       2.3404      1.00000
      3       5.2657      1.00000
      4       5.2657      1.00000
      5       8.0701      0.00000
      6       9.4176      0.00000
      7       9.4176      0.00000
      8      12.6477      0.00000
      9      13.0622      0.00000

 k-point   149 :       0.2436    0.2436    0.2436
  band No.  band energies     occupation
      1      -5.3666      1.00000
      2       2.1032      1.00000
      3       5.2200      1.00000
      4       5.2200      1.00000
      5       8.0236      0.00000
      6       9.4448      0.00000
      7       9.4448      0.00000
      8      12.8610      0.00000
      9      13.1174      0.00000

 k-point   150 :       0.2564    0.2564    0.2564
  band No.  band energies     occupation
      1      -5.2856      1.00000
      2       1.8690      1.00000
      3       5.1760      1.00000
      4       5.1760      1.00000
      5       7.9764      0.00000
      6       9.4636      0.00000
      7       9.4636      0.00000
      8      13.0628      0.00000
      9      13.1902      0.00000


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


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

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

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


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


    CHARGE:  cpu time      0.0091: real time      0.0086
    FORLOC:  cpu time      0.0003: real time      0.0003
    FORNL :  cpu time      0.0799: real time      0.0754
    STRESS:  cpu time      0.1810: real time      0.1707
    FORCOR:  cpu time      0.0132: real time      0.0124
    FORHAR:  cpu time      0.0012: real time      0.0011
    MIXING:  cpu time      0.0004: 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     3.42053     3.42053     3.42053
  Ewald     -76.61114   -76.61114   -76.61114     0.00000     0.00000     0.00000
  Hartree     4.81033     4.81033     4.81033    -0.00000    -0.00000    -0.00000
  E(xc)     -25.67255   -25.67255   -25.67255     0.00001     0.00001     0.00001
  Local     -28.93446   -28.93446   -28.93446     0.00005     0.00005     0.00005
  n-local    79.30961    80.29567    74.56028     2.38965    -1.21193     0.67056
  augment   -11.48164   -11.48164   -11.48164    -0.00004    -0.00004    -0.00004
  Kinetic    58.80317    56.31468    55.43974     3.52505    -0.72934     0.94163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.43878     0.43878     0.43878     0.00000     0.00000    -0.00000
  in kB      17.85819    17.85819    17.85819     0.00000     0.00000    -0.00000
  external pressure =       17.86 kB  Pullay stress =        0.00 kB


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

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E-05 0.244E-05 0.234E-05   -.107E-13 -.764E-14 -.747E-14   0.347E-16 -.278E-16 -.139E-16   0.155E-07 0.155E-07 0.155E-07
   -.244E-05 -.244E-05 -.234E-05   0.106E-13 0.783E-14 0.792E-14   -.139E-16 0.347E-16 0.312E-16   -.155E-07 -.155E-07 -.155E-07
 -----------------------------------------------------------------------------------------------
   0.108E-12 0.398E-13 -.191E-14   -.148E-15 0.194E-15 0.449E-15   0.208E-16 0.694E-17 0.173E-16   -.838E-15 -.220E-14 -.149E-14


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


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



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

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



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


    POTLOK:  cpu time      0.2184: real time      0.2060


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


 stress matrix after NEB project (eV)
      0.43878     -0.00000     -0.00000
      0.00000      0.43878      0.00000
     -0.00000      0.00000      0.43878
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.759992    0.438781
     LOOP+:  cpu time     22.5932: real time     23.1609
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    53873. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3496. kBytes
   fftplans  :       1184. kBytes
   grid      :       2809. kBytes
   one-center:         12. kBytes
   wavefun   :      16372. kBytes



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

                  Total CPU time used (sec):       22.978
                            User time (sec):       22.800
                          System time (sec):        0.178
                         Elapsed time (sec):       23.787

                   Maximum memory used (kb):      100360.
                   Average memory used (kb):          N/A

                          Minor page faults:        13480
                          Major page faults:            4
                 Voluntary context switches:         1127
