 vasp.6.4.1 05Apr23 (build Oct 13 2024 10:31:27) complex
 executed on             LinuxGNU date 2024.11.15  00:15:33
 running    1 mpi-ranks, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


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

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

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

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

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


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

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

 CHAIN: initializing optimizer

 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0

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



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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.500-   2 2.35   2 2.35   2 2.35   2 2.35
   2  0.750  0.750  0.750-   1 2.35   1 2.35   1 2.35   1 2.35

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

  Lattice vectors:

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


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


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


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


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


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


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


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


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


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


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

                                     Primitive cell

  volume of cell :      40.0877

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

  length of vectors
     3.841569777  3.841569777  3.841569777     0.318813647  0.318813647  0.318813647

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

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

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



 KPOINTS: # No comment

Read explicit list of k-points.

 Found    120 k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.002915
  0.142857  0.000000  0.000000      0.023324
  0.285714  0.000000  0.000000      0.023324
  0.428571  0.000000  0.000000      0.023324
  0.142857  0.142857  0.000000      0.017493
  0.285714  0.142857  0.000000      0.069971
  0.428571  0.142857  0.000000      0.069971
 -0.428571  0.142857  0.000000      0.069971
 -0.285714  0.142857  0.000000      0.069971
 -0.142857  0.142857  0.000000      0.034985
  0.285714  0.285714  0.000000      0.017493
  0.428571  0.285714  0.000000      0.069971
 -0.428571  0.285714  0.000000      0.069971
 -0.285714  0.285714  0.000000      0.034985
  0.428571  0.428571  0.000000      0.017493
 -0.428571  0.428571  0.000000      0.034985
  0.428571  0.285714  0.142857      0.069971
 -0.428571  0.285714  0.142857      0.139942
 -0.428571  0.428571  0.142857      0.069971
 -0.285714  0.428571  0.142857      0.069971
  0.000000  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

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.002915
 -0.026295  0.026295  0.026295      0.023324
 -0.052591  0.052591  0.052591      0.023324
 -0.078886  0.078886  0.078886      0.023324
  0.000000  0.000000  0.052591      0.017493
 -0.026295  0.026295  0.078886      0.069971
 -0.052591  0.052591  0.105181      0.069971
  0.105181 -0.105181 -0.052591      0.069971
  0.078886 -0.078886 -0.026295      0.069971
  0.052591 -0.052591  0.000000      0.034985
  0.000000  0.000000  0.105181      0.017493
 -0.026295  0.026295  0.131477      0.069971
  0.131477 -0.131477 -0.026295      0.069971
  0.105181 -0.105181  0.000000      0.034985
  0.000000  0.000000  0.157772      0.017493
  0.157772 -0.157772  0.000000      0.034985
 -0.000000  0.052591  0.105181      0.069971
  0.157772 -0.105181 -0.052591      0.139942
  0.184067 -0.131477 -0.026295      0.069971
  0.157772 -0.105181  0.000000      0.069971
  0.000000  0.000000  0.000000      0.000000
  0.000000  0.004090  0.000000      0.000000
  0.000000  0.008181  0.000000      0.000000
  0.000000  0.012271  0.000000      0.000000
  0.000000  0.016362  0.000000      0.000000
  0.000000  0.020452  0.000000      0.000000
  0.000000  0.024542  0.000000      0.000000
  0.000000  0.028633  0.000000      0.000000
  0.000000  0.032723  0.000000      0.000000
  0.000000  0.036813  0.000000      0.000000
  0.000000  0.040904  0.000000      0.000000
  0.000000  0.044994  0.000000      0.000000
  0.000000  0.049085  0.000000      0.000000
  0.000000  0.053175  0.000000      0.000000
  0.000000  0.057265  0.000000      0.000000
  0.000000  0.061356  0.000000      0.000000
  0.000000  0.065446  0.000000      0.000000
  0.000000  0.069536  0.000000      0.000000
  0.000000  0.073627  0.000000      0.000000
  0.000000  0.077717  0.000000      0.000000
  0.000000  0.081808  0.000000      0.000000
  0.000000  0.085898  0.000000      0.000000
  0.000000  0.089988  0.000000      0.000000
  0.000000  0.094079  0.000000      0.000000
  0.000000  0.098169  0.000000      0.000000
  0.000000  0.102260  0.000000      0.000000
  0.000000  0.106350  0.000000      0.000000
  0.000000  0.110440  0.000000      0.000000
  0.000000  0.114531  0.000000      0.000000
  0.000000  0.118621  0.000000      0.000000
  0.000000  0.122711  0.000000      0.000000
  0.000000  0.126802  0.000000      0.000000
  0.000000  0.130892  0.000000      0.000000
  0.000000  0.134983  0.000000      0.000000
  0.000000  0.139073  0.000000      0.000000
  0.000000  0.143163  0.000000      0.000000
  0.000000  0.147254  0.000000      0.000000
  0.000000  0.151344  0.000000      0.000000
  0.000000  0.155434  0.000000      0.000000
  0.000000  0.159525  0.000000      0.000000
  0.000000  0.163615  0.000000      0.000000
  0.000000  0.167706  0.000000      0.000000
  0.000000  0.171796  0.000000      0.000000
  0.000000  0.175886  0.000000      0.000000
  0.000000  0.179977  0.000000      0.000000
  0.000000  0.184067  0.000000      0.000000
  0.003068  0.184067  0.003068      0.000000
  0.006136  0.184067  0.006136      0.000000
  0.009203  0.184067  0.009203      0.000000
  0.012271  0.184067  0.012271      0.000000
  0.015339  0.184067  0.015339      0.000000
  0.018407  0.184067  0.018407      0.000000
  0.021475  0.184067  0.021475      0.000000
  0.024542  0.184067  0.024542      0.000000
  0.027610  0.184067  0.027610      0.000000
  0.030678  0.184067  0.030678      0.000000
  0.033746  0.184067  0.033746      0.000000
  0.036813  0.184067  0.036813      0.000000
  0.039881  0.184067  0.039881      0.000000
  0.042949  0.184067  0.042949      0.000000
  0.046017  0.184067  0.046017      0.000000
  0.138050  0.138050  0.000000      0.000000
  0.135174  0.135174  0.000000      0.000000
  0.132298  0.132298  0.000000      0.000000
  0.129422  0.129422  0.000000      0.000000
  0.126546  0.126546  0.000000      0.000000
  0.123670  0.123670  0.000000      0.000000
  0.120794  0.120794  0.000000      0.000000
  0.117918  0.117918  0.000000      0.000000
  0.115042  0.115042  0.000000      0.000000
  0.112166  0.112166  0.000000      0.000000
  0.109290  0.109290  0.000000      0.000000
  0.106414  0.106414  0.000000      0.000000
  0.103538  0.103538  0.000000      0.000000
  0.100662  0.100662  0.000000      0.000000
  0.097786  0.097786  0.000000      0.000000
  0.094910  0.094910  0.000000      0.000000
  0.092034  0.092034  0.000000      0.000000
  0.089158  0.089158  0.000000      0.000000
  0.086281  0.086281  0.000000      0.000000
  0.083405  0.083405  0.000000      0.000000
  0.080529  0.080529  0.000000      0.000000
  0.077653  0.077653  0.000000      0.000000
  0.074777  0.074777  0.000000      0.000000
  0.071901  0.071901  0.000000      0.000000
  0.069025  0.069025  0.000000      0.000000
  0.066149  0.066149  0.000000      0.000000
  0.063273  0.063273  0.000000      0.000000
  0.060397  0.060397  0.000000      0.000000
  0.057521  0.057521  0.000000      0.000000
  0.054645  0.054645  0.000000      0.000000
  0.051769  0.051769  0.000000      0.000000
  0.048893  0.048893  0.000000      0.000000
  0.046017  0.046017  0.000000      0.000000
  0.043141  0.043141  0.000000      0.000000
  0.040265  0.040265  0.000000      0.000000
  0.037389  0.037389  0.000000      0.000000
  0.034513  0.034513  0.000000      0.000000
  0.031637  0.031637  0.000000      0.000000
  0.028760  0.028760  0.000000      0.000000



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




 Dimension of arrays:
   k-points           NKPTS =    120   k-points in BZ     NKDIM =    120   number of bands    NBANDS=      8
   number of dos      NEDOS =    100   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3615
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   32
   support grid    NGXF=    32 NGYF=   32 NGZF=   32
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   6.92,  6.92,  6.92 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.85, 13.85, 13.85 a.u.

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

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  250.0 eV  18.37 Ry    4.29 a.u.   4.95  4.95  4.95*2*pi/ulx,y,z
   ENINI  =  250.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  4; NELMDL= -5     # of ELM steps
   EDIFF  = 0.2E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.2E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.337E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.62E-07  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

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

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


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

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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      250.00
  volume of cell :       40.09
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.716400040  2.716400040    -0.184067145  0.184067145  0.184067145
     2.716400040  0.000000000  2.716400040     0.184067145 -0.184067145  0.184067145
     2.716400040  2.716400040  0.000000000     0.184067145  0.184067145 -0.184067145

  length of vectors
     3.841569777  3.841569777  3.841569777     0.318813647  0.318813647  0.318813647



 k-points in units of 2pi/SCALE and weight: # No comment
   0.00000000  0.00000000  0.00000000       0.003
  -0.02629531  0.02629531  0.02629531       0.023
  -0.05259061  0.05259061  0.05259061       0.023
  -0.07888592  0.07888592  0.07888592       0.023
   0.00000000  0.00000000  0.05259061       0.017
  -0.02629531  0.02629531  0.07888592       0.070
  -0.05259061  0.05259061  0.10518123       0.070
   0.10518123 -0.10518123 -0.05259061       0.070
   0.07888592 -0.07888592 -0.02629531       0.070
   0.05259061 -0.05259061  0.00000000       0.035
   0.00000000  0.00000000  0.10518123       0.017
  -0.02629531  0.02629531  0.13147653       0.070
   0.13147653 -0.13147653 -0.02629531       0.070
   0.10518123 -0.10518123  0.00000000       0.035
   0.00000000  0.00000000  0.15777184       0.017
   0.15777184 -0.15777184  0.00000000       0.035
  -0.00000000  0.05259061  0.10518123       0.070
   0.15777184 -0.10518123 -0.05259061       0.140
   0.18406714 -0.13147653 -0.02629531       0.070
   0.15777184 -0.10518123  0.00000000       0.070
   0.00000000  0.00000000  0.00000000       0.000
   0.00000000  0.00409038  0.00000000       0.000
   0.00000000  0.00818076  0.00000000       0.000
   0.00000000  0.01227114  0.00000000       0.000
   0.00000000  0.01636152  0.00000000       0.000
   0.00000000  0.02045191  0.00000000       0.000
   0.00000000  0.02454229  0.00000000       0.000
   0.00000000  0.02863267  0.00000000       0.000
   0.00000000  0.03272305  0.00000000       0.000
   0.00000000  0.03681343  0.00000000       0.000
   0.00000000  0.04090381  0.00000000       0.000
   0.00000000  0.04499419  0.00000000       0.000
   0.00000000  0.04908457  0.00000000       0.000
   0.00000000  0.05317495  0.00000000       0.000
   0.00000000  0.05726533  0.00000000       0.000
   0.00000000  0.06135572  0.00000000       0.000
   0.00000000  0.06544610  0.00000000       0.000
   0.00000000  0.06953648  0.00000000       0.000
   0.00000000  0.07362686  0.00000000       0.000
   0.00000000  0.07771724  0.00000000       0.000
   0.00000000  0.08180762  0.00000000       0.000
   0.00000000  0.08589800  0.00000000       0.000
   0.00000000  0.08998838  0.00000000       0.000
   0.00000000  0.09407876  0.00000000       0.000
   0.00000000  0.09816914  0.00000000       0.000
   0.00000000  0.10225953  0.00000000       0.000
   0.00000000  0.10634991  0.00000000       0.000
   0.00000000  0.11044029  0.00000000       0.000
   0.00000000  0.11453067  0.00000000       0.000
   0.00000000  0.11862105  0.00000000       0.000
   0.00000000  0.12271143  0.00000000       0.000
   0.00000000  0.12680181  0.00000000       0.000
   0.00000000  0.13089219  0.00000000       0.000
   0.00000000  0.13498257  0.00000000       0.000
   0.00000000  0.13907295  0.00000000       0.000
   0.00000000  0.14316334  0.00000000       0.000
   0.00000000  0.14725372  0.00000000       0.000
   0.00000000  0.15134410  0.00000000       0.000
   0.00000000  0.15543448  0.00000000       0.000
   0.00000000  0.15952486  0.00000000       0.000
   0.00000000  0.16361524  0.00000000       0.000
   0.00000000  0.16770562  0.00000000       0.000
   0.00000000  0.17179600  0.00000000       0.000
   0.00000000  0.17588638  0.00000000       0.000
   0.00000000  0.17997676  0.00000000       0.000
   0.00000000  0.18406714  0.00000000       0.000
   0.00306779  0.18406714  0.00306779       0.000
   0.00613557  0.18406715  0.00613557       0.000
   0.00920336  0.18406714  0.00920336       0.000
   0.01227114  0.18406714  0.01227114       0.000
   0.01533893  0.18406715  0.01533893       0.000
   0.01840671  0.18406714  0.01840671       0.000
   0.02147450  0.18406714  0.02147450       0.000
   0.02454229  0.18406715  0.02454229       0.000
   0.02761007  0.18406714  0.02761007       0.000
   0.03067786  0.18406714  0.03067786       0.000
   0.03374564  0.18406715  0.03374564       0.000
   0.03681343  0.18406714  0.03681343       0.000
   0.03988121  0.18406714  0.03988121       0.000
   0.04294900  0.18406715  0.04294900       0.000
   0.04601679  0.18406714  0.04601679       0.000
   0.13805036  0.13805036  0.00000000       0.000
   0.13517431  0.13517431  0.00000000       0.000
   0.13229826  0.13229826  0.00000000       0.000
   0.12942221  0.12942221  0.00000000       0.000
   0.12654616  0.12654616  0.00000000       0.000
   0.12367011  0.12367011  0.00000000       0.000
   0.12079406  0.12079406  0.00000000       0.000
   0.11791801  0.11791801  0.00000000       0.000
   0.11504197  0.11504197  0.00000000       0.000
   0.11216592  0.11216592  0.00000000       0.000
   0.10928987  0.10928987  0.00000000       0.000
   0.10641382  0.10641382  0.00000000       0.000
   0.10353777  0.10353777  0.00000000       0.000
   0.10066172  0.10066172  0.00000000       0.000
   0.09778567  0.09778567  0.00000000       0.000
   0.09490962  0.09490962  0.00000000       0.000
   0.09203357  0.09203357  0.00000000       0.000
   0.08915752  0.08915752  0.00000000       0.000
   0.08628147  0.08628147  0.00000000       0.000
   0.08340543  0.08340543  0.00000000       0.000
   0.08052938  0.08052938  0.00000000       0.000
   0.07765333  0.07765333  0.00000000       0.000
   0.07477728  0.07477728  0.00000000       0.000
   0.07190123  0.07190123  0.00000000       0.000
   0.06902518  0.06902518  0.00000000       0.000
   0.06614913  0.06614913  0.00000000       0.000
   0.06327308  0.06327308  0.00000000       0.000
   0.06039703  0.06039703  0.00000000       0.000
   0.05752098  0.05752098  0.00000000       0.000
   0.05464493  0.05464493  0.00000000       0.000
   0.05176888  0.05176888  0.00000000       0.000
   0.04889284  0.04889284  0.00000000       0.000
   0.04601679  0.04601679  0.00000000       0.000
   0.04314074  0.04314074  0.00000000       0.000
   0.04026469  0.04026469  0.00000000       0.000
   0.03738864  0.03738864  0.00000000       0.000
   0.03451259  0.03451259  0.00000000       0.000
   0.03163654  0.03163654  0.00000000       0.000
   0.02876049  0.02876049  0.00000000       0.000

 k-points in reciprocal lattice and weights: # No comment
   0.00000000  0.00000000  0.00000000       0.003
   0.14285714  0.00000000  0.00000000       0.023
   0.28571429  0.00000000  0.00000000       0.023
   0.42857143  0.00000000  0.00000000       0.023
   0.14285714  0.14285714  0.00000000       0.017
   0.28571429  0.14285714  0.00000000       0.070
   0.42857143  0.14285714  0.00000000       0.070
  -0.42857143  0.14285714  0.00000000       0.070
  -0.28571429  0.14285714  0.00000000       0.070
  -0.14285714  0.14285714  0.00000000       0.035
   0.28571429  0.28571429  0.00000000       0.017
   0.42857143  0.28571429  0.00000000       0.070
  -0.42857143  0.28571429  0.00000000       0.070
  -0.28571429  0.28571429  0.00000000       0.035
   0.42857143  0.42857143  0.00000000       0.017
  -0.42857143  0.42857143  0.00000000       0.035
   0.42857143  0.28571429  0.14285714       0.070
  -0.42857143  0.28571429  0.14285714       0.140
  -0.42857143  0.42857143  0.14285714       0.070
  -0.28571429  0.42857143  0.14285714       0.070
   0.00000000  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

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

 position of ions in cartesian coordinates  (Angst):
   2.71640004  2.71640004  2.71640004
   4.07460006  4.07460006  4.07460006



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point   2 :   0.1429 0.0000 0.0000  plane waves:     344
 k-point   3 :   0.2857 0.0000 0.0000  plane waves:     353
 k-point   4 :   0.4286 0.0000 0.0000  plane waves:     356
 k-point   5 :   0.1429 0.1429 0.0000  plane waves:     351
 k-point   6 :   0.2857 0.1429 0.0000  plane waves:     354
 k-point   7 :   0.4286 0.1429 0.0000  plane waves:     357
 k-point   8 :  -0.4286 0.1429 0.0000  plane waves:     365
 k-point   9 :  -0.2857 0.1429 0.0000  plane waves:     356
 k-point  10 :  -0.1429 0.1429 0.0000  plane waves:     361
 k-point  11 :   0.2857 0.2857 0.0000  plane waves:     351
 k-point  12 :   0.4286 0.2857 0.0000  plane waves:     359
 k-point  13 :  -0.4286 0.2857 0.0000  plane waves:     365
 k-point  14 :  -0.2857 0.2857 0.0000  plane waves:     361
 k-point  15 :   0.4286 0.4286 0.0000  plane waves:     359
 k-point  16 :  -0.4286 0.4286 0.0000  plane waves:     361
 k-point  17 :   0.4286 0.2857 0.1429  plane waves:     358
 k-point  18 :  -0.4286 0.2857 0.1429  plane waves:     363
 k-point  19 :  -0.4286 0.4286 0.1429  plane waves:     358
 k-point  20 :  -0.2857 0.4286 0.1429  plane waves:     363
 k-point  21 :   0.0000 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:     339
 k-point  25 :   0.0444 0.0000 0.0444  plane waves:     339
 k-point  26 :   0.0556 0.0000 0.0556  plane waves:     339
 k-point  27 :   0.0667-0.0000 0.0667  plane waves:     335
 k-point  28 :   0.0778 0.0000 0.0778  plane waves:     339
 k-point  29 :   0.0889 0.0000 0.0889  plane waves:     339
 k-point  30 :   0.1000-0.0000 0.1000  plane waves:     347
 k-point  31 :   0.1111 0.0000 0.1111  plane waves:     347
 k-point  32 :   0.1222 0.0000 0.1222  plane waves:     347
 k-point  33 :   0.1333-0.0000 0.1333  plane waves:     351
 k-point  34 :   0.1444-0.0000 0.1444  plane waves:     351
 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:     351
 k-point  39 :   0.2000-0.0000 0.2000  plane waves:     355
 k-point  40 :   0.2111-0.0000 0.2111  plane waves:     351
 k-point  41 :   0.2222 0.0000 0.2222  plane waves:     351
 k-point  42 :   0.2333 0.0000 0.2333  plane waves:     351
 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:     351
 k-point  46 :   0.2778-0.0000 0.2778  plane waves:     351
 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:     355
 k-point  50 :   0.3222 0.0000 0.3222  plane waves:     355
 k-point  51 :   0.3333 0.0000 0.3333  plane waves:     355
 k-point  52 :   0.3444-0.0000 0.3444  plane waves:     355
 k-point  53 :   0.3556 0.0000 0.3556  plane waves:     355
 k-point  54 :   0.3667-0.0000 0.3667  plane waves:     351
 k-point  55 :   0.3778-0.0000 0.3778  plane waves:     359
 k-point  56 :   0.3889-0.0000 0.3889  plane waves:     359
 k-point  57 :   0.4000-0.0000 0.4000  plane waves:     359
 k-point  58 :   0.4111-0.0000 0.4111  plane waves:     359
 k-point  59 :   0.4222-0.0000 0.4222  plane waves:     359
 k-point  60 :   0.4333 0.0000 0.4333  plane waves:     359
 k-point  61 :   0.4444 0.0000 0.4444  plane waves:     351
 k-point  62 :   0.4556-0.0000 0.4556  plane waves:     351
 k-point  63 :   0.4667 0.0000 0.4667  plane waves:     351
 k-point  64 :   0.4778 0.0000 0.4778  plane waves:     351
 k-point  65 :   0.4889 0.0000 0.4889  plane waves:     351
 k-point  66 :   0.5000 0.0000 0.5000  plane waves:     360
 k-point  67 :   0.5083 0.0167 0.5083  plane waves:     352
 k-point  68 :   0.5167 0.0333 0.5167  plane waves:     352
 k-point  69 :   0.5250 0.0500 0.5250  plane waves:     353
 k-point  70 :   0.5333 0.0667 0.5333  plane waves:     359
 k-point  71 :   0.5417 0.0833 0.5417  plane waves:     361
 k-point  72 :   0.5500 0.1000 0.5500  plane waves:     361
 k-point  73 :   0.5583 0.1167 0.5583  plane waves:     361
 k-point  74 :   0.5667 0.1333 0.5667  plane waves:     361
 k-point  75 :   0.5750 0.1500 0.5750  plane waves:     361
 k-point  76 :   0.5833 0.1667 0.5833  plane waves:     361
 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:     363
 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:     365
 k-point  84 :   0.3594 0.3594 0.7188  plane waves:     369
 k-point  85 :   0.3516 0.3516 0.7031  plane waves:     369
 k-point  86 :   0.3438 0.3438 0.6875  plane waves:     369
 k-point  87 :   0.3359 0.3359 0.6719  plane waves:     365
 k-point  88 :   0.3281 0.3281 0.6562  plane waves:     365
 k-point  89 :   0.3203 0.3203 0.6406  plane waves:     361
 k-point  90 :   0.3125 0.3125 0.6250  plane waves:     361
 k-point  91 :   0.3047 0.3047 0.6094  plane waves:     361
 k-point  92 :   0.2969 0.2969 0.5938  plane waves:     361
 k-point  93 :   0.2891 0.2891 0.5781  plane waves:     361
 k-point  94 :   0.2812 0.2812 0.5625  plane waves:     361
 k-point  95 :   0.2734 0.2734 0.5469  plane waves:     367
 k-point  96 :   0.2656 0.2656 0.5312  plane waves:     367
 k-point  97 :   0.2578 0.2578 0.5156  plane waves:     363
 k-point  98 :   0.2500 0.2500 0.5000  plane waves:     363
 k-point  99 :   0.2422 0.2422 0.4844  plane waves:     363
 k-point 100 :   0.2344 0.2344 0.4688  plane waves:     363
 k-point 101 :   0.2266 0.2266 0.4531  plane waves:     361
 k-point 102 :   0.2188 0.2188 0.4375  plane waves:     361
 k-point 103 :   0.2109 0.2109 0.4219  plane waves:     361
 k-point 104 :   0.2031 0.2031 0.4062  plane waves:     357
 k-point 105 :   0.1953 0.1953 0.3906  plane waves:     357
 k-point 106 :   0.1875 0.1875 0.3750  plane waves:     357
 k-point 107 :   0.1797 0.1797 0.3594  plane waves:     357
 k-point 108 :   0.1719 0.1719 0.3438  plane waves:     357
 k-point 109 :   0.1641 0.1641 0.3281  plane waves:     357
 k-point 110 :   0.1562 0.1562 0.3125  plane waves:     357
 k-point 111 :   0.1484 0.1484 0.2969  plane waves:     361
 k-point 112 :   0.1406 0.1406 0.2812  plane waves:     361
 k-point 113 :   0.1328 0.1328 0.2656  plane waves:     361
 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:     353
 k-point 117 :   0.1016 0.1016 0.2031  plane waves:     353
 k-point 118 :   0.0938 0.0938 0.1875  plane waves:     353
 k-point 119 :   0.0859 0.0859 0.1719  plane waves:     353
 k-point 120 :   0.0781 0.0781 0.1562  plane waves:     345

 maximum and minimum number of plane-waves per node :       369      335

 maximum number of plane-waves:       369
 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    41754. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2845. kBytes
   fftplans  :       1184. kBytes
   grid      :       1806. kBytes
   one-center:          6. kBytes
   wavefun   :       5913. kBytes

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

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


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


 Maximum index for augmentation-charges         3319 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0004: real time      0.0004


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




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


    POTLOK:  cpu time      0.0085: real time      0.0088
    SETDIJ:  cpu time      0.0572: real time      0.0572
     EDDAV:  cpu time      0.3350: real time      0.3354
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.4013: real time      0.4021

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -11.02430528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.46057654
  PAW double counting   =       174.95707044     -140.38057629
  entropy T*S    EENTRO =        -0.00066676
  eigenvalues    EBANDS =        13.60699975
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.24695164 eV

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


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




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


     EDDAV:  cpu time      0.4739: real time      0.4739
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4741: real time      0.4742

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.1132822E+02  (-0.1111461E+02)
 number of electron       8.0000000 magnetization
 augmentation part        8.0000000 magnetization

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

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


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




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


     EDDAV:  cpu time      0.3966: real time      0.3966
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3968: real time      0.3968

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1125235E+00  (-0.1125235E+00)
 number of electron       8.0000000 magnetization
 augmentation part        8.0000000 magnetization

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

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


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




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


     EDDAV:  cpu time      0.4831: real time      0.4831
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4833: real time      0.4833

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.4019052E-03  (-0.4019052E-03)
 number of electron       8.0000000 magnetization
 augmentation part        8.0000000 magnetization

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

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


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




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


     EDDAV:  cpu time      0.3728: real time      0.3728
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3770: real time      0.3770

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.1154685E-06  (-0.1154684E-06)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4662864 magnetization

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

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

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


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




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


    POTLOK:  cpu time      0.0071: real time      0.0071
    SETDIJ:  cpu time      0.0498: real time      0.0498
    EDDIAG:  cpu time      0.0977: real time      0.0977
  RMM-DIIS:  cpu time      0.2390: real time      0.2390
    ORTHCH:  cpu time      0.0021: real time      0.0021
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0047: real time      0.0047
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4011: real time      0.4011

 eigenvalue-minimisations  :  1930
 total energy-change (2. order) : 0.1545624E+00  (-0.5656251E-02)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4610436 magnetization

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

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

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

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


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




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


    POTLOK:  cpu time      0.0069: real time      0.0069
    SETDIJ:  cpu time      0.0498: real time      0.0498
    EDDIAG:  cpu time      0.0976: real time      0.0976
  RMM-DIIS:  cpu time      0.2744: real time      0.2744
    ORTHCH:  cpu time      0.0020: real time      0.0020
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0049: real time      0.0049
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4363: real time      0.4362

 eigenvalue-minimisations  :  2094
 total energy-change (2. order) : 0.7049037E-01  (-0.1234379E-01)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4544498 magnetization

 Broyden mixing:
  rms(total) = 0.19435E-01    rms(broyden)= 0.19434E-01
  rms(prec ) = 0.42724E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1655
  1.9875  2.3434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.71979567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.85103076
  PAW double counting   =       995.15883775     -960.82316652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.71700985
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46304233 eV

  energy without entropy =      -11.46304233  energy(sigma->0) =      -11.46304233


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




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


    POTLOK:  cpu time      0.0083: real time      0.0083
    SETDIJ:  cpu time      0.0687: real time      0.0687
    EDDIAG:  cpu time      0.1043: real time      0.1043
  RMM-DIIS:  cpu time      0.2493: real time      0.2493
    ORTHCH:  cpu time      0.0018: real time      0.0018
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0040: real time      0.0040
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4369: real time      0.4369

 eigenvalue-minimisations  :  2018
 total energy-change (2. order) :-0.9458691E-03  (-0.8543500E-03)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4561288 magnetization

 Broyden mixing:
  rms(total) = 0.86112E-02    rms(broyden)= 0.86111E-02
  rms(prec ) = 0.14766E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3725
  2.6762  2.2207  2.2207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.58840053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.85299583
  PAW double counting   =      1009.97311704     -975.61527211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.56446019
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46398820 eV

  energy without entropy =      -11.46398820  energy(sigma->0) =      -11.46398820


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




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


    POTLOK:  cpu time      0.0068: real time      0.0068
    SETDIJ:  cpu time      0.0482: real time      0.0482
    EDDIAG:  cpu time      0.0869: real time      0.0870
  RMM-DIIS:  cpu time      0.2891: real time      0.2891
    ORTHCH:  cpu time      0.0025: real time      0.0025
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0038: real time      0.0038
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4377: real time      0.4377

 eigenvalue-minimisations  :  2154
 total energy-change (2. order) :-0.1932029E-03  (-0.1895373E-03)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4559395 magnetization

 Broyden mixing:
  rms(total) = 0.89137E-02    rms(broyden)= 0.89135E-02
  rms(prec ) = 0.12626E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8910
  2.6861  2.3542  2.3542  0.1694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.66482480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.84219719
  PAW double counting   =      1019.11008575     -984.75711473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.63476655
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46418140 eV

  energy without entropy =      -11.46418140  energy(sigma->0) =      -11.46418140


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




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


    POTLOK:  cpu time      0.0074: real time      0.0074
    SETDIJ:  cpu time      0.0496: real time      0.0496
    EDDIAG:  cpu time      0.0950: real time      0.0950
  RMM-DIIS:  cpu time      0.2730: real time      0.2730
    ORTHCH:  cpu time      0.0019: real time      0.0019
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0042: real time      0.0042
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4317: real time      0.4317

 eigenvalue-minimisations  :  2126
 total energy-change (2. order) :-0.3562396E-04  (-0.3656456E-04)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4562730 magnetization

 Broyden mixing:
  rms(total) = 0.15796E-02    rms(broyden)= 0.15794E-02
  rms(prec ) = 0.26998E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9872
  3.0639  2.7253  2.2002  1.1000  0.8466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.63324523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.84590634
  PAW double counting   =      1004.33869286     -969.98255209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.60369074
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46421702 eV

  energy without entropy =      -11.46421702  energy(sigma->0) =      -11.46421702


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




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


    POTLOK:  cpu time      0.0068: real time      0.0068
    SETDIJ:  cpu time      0.0491: real time      0.0491
    EDDIAG:  cpu time      0.0969: real time      0.0969
  RMM-DIIS:  cpu time      0.2675: real time      0.2676
    ORTHCH:  cpu time      0.0016: real time      0.0016
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0049: real time      0.0049
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4274: real time      0.4274

 eigenvalue-minimisations  :  2197
 total energy-change (2. order) :-0.9463477E-05  (-0.9046249E-05)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4563060 magnetization

 Broyden mixing:
  rms(total) = 0.15574E-02    rms(broyden)= 0.15572E-02
  rms(prec ) = 0.17730E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7267
  3.1351  2.6415  2.1519  1.1128  0.8295  0.4895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.64634143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.84366117
  PAW double counting   =      1006.99568578     -972.64012510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.61511241
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46422649 eV

  energy without entropy =      -11.46422649  energy(sigma->0) =      -11.46422649


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




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


    POTLOK:  cpu time      0.0064: real time      0.0064
    SETDIJ:  cpu time      0.0547: real time      0.0547
    EDDIAG:  cpu time      0.0942: real time      0.0942
  RMM-DIIS:  cpu time      0.2359: real time      0.2359
    ORTHCH:  cpu time      0.0031: real time      0.0031
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3946: real time      0.3946

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.1602659E-05  (-0.1322464E-05)
 number of electron       7.9999994 magnetization
 augmentation part       -0.4563060 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.35894827
  Ewald energy   TEWEN  =      -228.44572266
  -Hartree energ DENC   =       -14.64649656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.84360285
  PAW double counting   =      1007.28730695     -972.93172837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.61518971
  atomic energy  EATOM  =       205.14187742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46422809 eV

  energy without entropy =      -11.46422809  energy(sigma->0) =      -11.46422809


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




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



 E-fermi :   6.0408     XC(G=0):  -9.5477     alpha+bet :-11.9660

 Fermi energy:         6.0408147840

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

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

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

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

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation
      1      -5.8434      2.00000
      2       4.1551      2.00000
      3       4.8040      2.00000
      4       4.8040      2.00000
      5       7.5999      0.00000
      6       9.7325      0.00000
      7       9.7325      0.00000
      8      10.1582      0.00000

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

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

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

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

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

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

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

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

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation
      1      -3.6090      2.00000
      2      -0.3200      2.00000
      3       1.5805      2.00000
      4       4.0950      2.00000
      5       7.7659      0.00000
      6      11.2079      0.00000
      7      11.5315      0.00000
      8      12.3382      0.00000

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

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

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

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation
      1      -3.4263      2.00000
      2      -0.6667      2.00000
      3       2.0536      2.00000
      4       3.4312      2.00000
      5       8.7825      0.00000
      6       9.2075      0.00000
      7      11.1985      0.00000
      8      12.3564      0.00000

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

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

 k-point    21 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.2006      2.00000
      2       5.7943      2.00000
      3       5.7943      2.00000
      4       5.7943      2.00000
      5       8.3110      0.00000
      6       8.3110      0.00000
      7       8.3110      0.00000
      8       9.0945      0.00000

 k-point    22 :       0.0111    0.0000    0.0111
  band No.  band energies     occupation
      1      -6.1985      2.00000
      2       5.7792      2.00000
      3       5.7846      2.00000
      4       5.7846      2.00000
      5       8.3053      0.00000
      6       8.3234      0.00000
      7       8.3234      0.00000
      8       9.1093      0.00000

 k-point    23 :       0.0222    0.0000    0.0222
  band No.  band energies     occupation
      1      -6.1920      2.00000
      2       5.7345      2.00000
      3       5.7561      2.00000
      4       5.7561      2.00000
      5       8.2883      0.00000
      6       8.3599      0.00000
      7       8.3599      0.00000
      8       9.1530      0.00000

 k-point    24 :       0.0333   -0.0000    0.0333
  band No.  band energies     occupation
      1      -6.1811      2.00000
      2       5.6627      2.00000
      3       5.7103      2.00000
      4       5.7103      2.00000
      5       8.2605      0.00000
      6       8.4190      0.00000
      7       8.4190      0.00000
      8       9.2227      0.00000

 k-point    25 :       0.0444    0.0000    0.0444
  band No.  band energies     occupation
      1      -6.1660      2.00000
      2       5.5671      2.00000
      3       5.6495      2.00000
      4       5.6496      2.00000
      5       8.2226      0.00000
      6       8.4983      0.00000
      7       8.4983      0.00000
      8       9.3145      0.00000

 k-point    26 :       0.0556    0.0000    0.0556
  band No.  band energies     occupation
      1      -6.1465      2.00000
      2       5.4512      2.00000
      3       5.5764      2.00000
      4       5.5764      2.00000
      5       8.1753      0.00000
      6       8.5953      0.00000
      7       8.5953      0.00000
      8       9.4238      0.00000

 k-point    27 :       0.0667   -0.0000    0.0667
  band No.  band energies     occupation
      1      -6.1225      2.00000
      2       5.3194      2.00000
      3       5.4942      2.00000
      4       5.4942      2.00000
      5       8.1199      0.00000
      6       8.7080      0.00000
      7       8.7080      0.00000
      8       9.5458      0.00000

 k-point    28 :       0.0778    0.0000    0.0778
  band No.  band energies     occupation
      1      -6.0944      2.00000
      2       5.1728      2.00000
      3       5.4035      2.00000
      4       5.4035      2.00000
      5       8.0572      0.00000
      6       8.8328      0.00000
      7       8.8328      0.00000
      8       9.6740      0.00000

 k-point    29 :       0.0889    0.0000    0.0889
  band No.  band energies     occupation
      1      -6.0620      2.00000
      2       5.0157      2.00000
      3       5.3074      2.00000
      4       5.3074      2.00000
      5       7.9884      0.00000
      6       8.9685      0.00000
      7       8.9685      0.00000
      8       9.8030      0.00000

 k-point    30 :       0.1000   -0.0000    0.1000
  band No.  band energies     occupation
      1      -6.0253      2.00000
      2       4.8493      2.00000
      3       5.2056      2.00000
      4       5.2056      2.00000
      5       7.9139      0.00000
      6       9.1123      0.00000
      7       9.1123      0.00000
      8       9.9253      0.00000

 k-point    31 :       0.1111    0.0000    0.1111
  band No.  band energies     occupation
      1      -5.9842      2.00000
      2       4.6765      2.00000
      3       5.1029      2.00000
      4       5.1029      2.00000
      5       7.8361      0.00000
      6       9.2649      0.00000
      7       9.2649      0.00000
      8      10.0322      0.00000

 k-point    32 :       0.1222    0.0000    0.1222
  band No.  band energies     occupation
      1      -5.9389      2.00000
      2       4.4981      2.00000
      3       4.9987      2.00000
      4       4.9987      2.00000
      5       7.7552      0.00000
      6       9.4239      0.00000
      7       9.4240      0.00000
      8      10.1132      0.00000

 k-point    33 :       0.1333   -0.0000    0.1333
  band No.  band energies     occupation
      1      -5.8893      2.00000
      2       4.3148      2.00000
      3       4.8938      2.00000
      4       4.8938      2.00000
      5       7.6722      0.00000
      6       9.5875      0.00000
      7       9.5875      0.00000
      8      10.1565      0.00000

 k-point    34 :       0.1444   -0.0000    0.1444
  band No.  band energies     occupation
      1      -5.8355      2.00000
      2       4.1283      2.00000
      3       4.7891      2.00000
      4       4.7891      2.00000
      5       7.5878      0.00000
      6       9.7570      0.00000
      7       9.7570      0.00000
      8      10.1550      0.00000

 k-point    35 :       0.1556    0.0000    0.1556
  band No.  band energies     occupation
      1      -5.7774      2.00000
      2       3.9389      2.00000
      3       4.6851      2.00000
      4       4.6852      2.00000
      5       7.5027      0.00000
      6       9.9308      0.00000
      7       9.9308      0.00000
      8      10.1068      0.00000

 k-point    36 :       0.1667    0.0000    0.1667
  band No.  band energies     occupation
      1      -5.7151      2.00000
      2       3.7471      2.00000
      3       4.5824      2.00000
      4       4.5824      2.00000
      5       7.4177      0.00000
      6      10.0173      0.00000
      7      10.1083      0.00000
      8      10.1083      0.00000

 k-point    37 :       0.1778    0.0000    0.1778
  band No.  band energies     occupation
      1      -5.6486      2.00000
      2       3.5534      2.00000
      3       4.4812      2.00000
      4       4.4812      2.00000
      5       7.3332      0.00000
      6       9.8960      0.00000
      7      10.2890      0.00000
      8      10.2890      0.00000

 k-point    38 :       0.1889   -0.0000    0.1889
  band No.  band energies     occupation
      1      -5.5779      2.00000
      2       3.3581      2.00000
      3       4.3819      2.00000
      4       4.3819      2.00000
      5       7.2498      0.00000
      6       9.7525      0.00000
      7      10.4727      0.00000
      8      10.4727      0.00000

 k-point    39 :       0.2000   -0.0000    0.2000
  band No.  band energies     occupation
      1      -5.5031      2.00000
      2       3.1615      2.00000
      3       4.2846      2.00000
      4       4.2846      2.00000
      5       7.1679      0.00000
      6       9.5944      0.00000
      7      10.6579      0.00000
      8      10.6579      0.00000

 k-point    40 :       0.2111   -0.0000    0.2111
  band No.  band energies     occupation
      1      -5.4241      2.00000
      2       2.9640      2.00000
      3       4.1900      2.00000
      4       4.1900      2.00000
      5       7.0881      0.00000
      6       9.4294      0.00000
      7      10.8478      0.00000
      8      10.8478      0.00000

 k-point    41 :       0.2222    0.0000    0.2222
  band No.  band energies     occupation
      1      -5.3410      2.00000
      2       2.7656      2.00000
      3       4.0979      2.00000
      4       4.0979      2.00000
      5       7.0104      0.00000
      6       9.2582      0.00000
      7      11.0384      0.00000
      8      11.0384      0.00000

 k-point    42 :       0.2333    0.0000    0.2333
  band No.  band energies     occupation
      1      -5.2539      2.00000
      2       2.5666      2.00000
      3       4.0086      2.00000
      4       4.0087      2.00000
      5       6.9353      0.00000
      6       9.0855      0.00000
      7      11.2309      0.00000
      8      11.2309      0.00000

 k-point    43 :       0.2444    0.0000    0.2444
  band No.  band energies     occupation
      1      -5.1626      2.00000
      2       2.3672      2.00000
      3       3.9223      2.00000
      4       3.9223      2.00000
      5       6.8631      0.00000
      6       8.9133      0.00000
      7      11.4252      0.00000
      8      11.4252      0.00000

 k-point    44 :       0.2556   -0.0000    0.2556
  band No.  band energies     occupation
      1      -5.0673      2.00000
      2       2.1675      2.00000
      3       3.8391      2.00000
      4       3.8391      2.00000
      5       6.7940      0.00000
      6       8.7430      0.00000
      7      11.6210      0.00000
      8      11.6210      0.00000

 k-point    45 :       0.2667   -0.0000    0.2667
  band No.  band energies     occupation
      1      -4.9681      2.00000
      2       1.9675      2.00000
      3       3.7590      2.00000
      4       3.7590      2.00000
      5       6.7284      0.00000
      6       8.5760      0.00000
      7      11.8183      0.00000
      8      11.8183      0.00000

 k-point    46 :       0.2778   -0.0000    0.2778
  band No.  band energies     occupation
      1      -4.8649      2.00000
      2       1.7676      2.00000
      3       3.6822      2.00000
      4       3.6822      2.00000
      5       6.6662      0.00000
      6       8.4129      0.00000
      7      12.0170      0.00000
      8      12.0170      0.00000

 k-point    47 :       0.2889   -0.0000    0.2889
  band No.  band energies     occupation
      1      -4.7576      2.00000
      2       1.5677      2.00000
      3       3.6088      2.00000
      4       3.6088      2.00000
      5       6.6085      0.00000
      6       8.2550      0.00000
      7      12.2209      0.00000
      8      12.2209      0.00000

 k-point    48 :       0.3000    0.0000    0.3000
  band No.  band energies     occupation
      1      -4.6466      2.00000
      2       1.3681      2.00000
      3       3.5387      2.00000
      4       3.5388      2.00000
      5       6.5540      0.00000
      6       8.1017      0.00000
      7      12.4221      0.00000
      8      12.4221      0.00000

 k-point    49 :       0.3111    0.0000    0.3111
  band No.  band energies     occupation
      1      -4.5317      2.00000
      2       1.1687      2.00000
      3       3.4714      2.00000
      4       3.4714      2.00000
      5       6.5037      0.00000
      6       7.9533      0.00000
      7      12.6239      0.00000
      8      12.6240      0.00000

 k-point    50 :       0.3222    0.0000    0.3222
  band No.  band energies     occupation
      1      -4.4130      2.00000
      2       0.9699      2.00000
      3       3.4084      2.00000
      4       3.4084      2.00000
      5       6.4576      0.00000
      6       7.8113      0.00000
      7      12.8274      0.00000
      8      12.8274      0.00000

 k-point    51 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation
      1      -4.2906      2.00000
      2       0.7716      2.00000
      3       3.3490      2.00000
      4       3.3490      2.00000
      5       6.4159      0.00000
      6       7.6752      0.00000
      7      13.0319      0.00000
      8      13.0319      0.00000

 k-point    52 :       0.3444   -0.0000    0.3444
  band No.  band energies     occupation
      1      -4.1644      2.00000
      2       0.5741      2.00000
      3       3.2933      2.00000
      4       3.2933      2.00000
      5       6.3786      0.00000
      6       7.5453      0.00000
      7      13.2373      0.00000
      8      13.2374      0.00000

 k-point    53 :       0.3556    0.0000    0.3556
  band No.  band energies     occupation
      1      -4.0346      2.00000
      2       0.3774      2.00000
      3       3.2413      2.00000
      4       3.2413      2.00000
      5       6.3460      0.00000
      6       7.4216      0.00000
      7      13.4438      0.00000
      8      13.4438      0.00000

 k-point    54 :       0.3667   -0.0000    0.3667
  band No.  band energies     occupation
      1      -3.9008      2.00000
      2       0.1818      2.00000
      3       3.1930      2.00000
      4       3.1930      2.00000
      5       6.3192      0.00000
      6       7.3043      0.00000
      7      13.6514      0.00000
      8      13.6514      0.00000

 k-point    55 :       0.3778   -0.0000    0.3778
  band No.  band energies     occupation
      1      -3.7638      2.00000
      2      -0.0135      2.00000
      3       3.1483      2.00000
      4       3.1483      2.00000
      5       6.2961      0.00000
      6       7.1920      0.00000
      7      13.8582      0.00000
      8      13.8582      0.00000

 k-point    56 :       0.3889   -0.0000    0.3889
  band No.  band energies     occupation
      1      -3.6234      2.00000
      2      -0.2068      2.00000
      3       3.1075      2.00000
      4       3.1075      2.00000
      5       6.2780      0.00000
      6       7.0875      0.00000
      7      14.0668      0.00000
      8      14.0668      0.00000

 k-point    57 :       0.4000   -0.0000    0.4000
  band No.  band energies     occupation
      1      -3.4795      2.00000
      2      -0.3987      2.00000
      3       3.0706      2.00000
      4       3.0706      2.00000
      5       6.2650      0.00000
      6       6.9894      0.00000
      7      14.2758      0.00000
      8      14.2758      0.00000

 k-point    58 :       0.4111   -0.0000    0.4111
  band No.  band energies     occupation
      1      -3.3322      2.00000
      2      -0.5891      2.00000
      3       3.0375      2.00000
      4       3.0375      2.00000
      5       6.2571      0.00000
      6       6.8977      0.00000
      7      14.4849      0.00000
      8      14.4849      0.00000

 k-point    59 :       0.4222   -0.0000    0.4222
  band No.  band energies     occupation
      1      -3.1817      2.00000
      2      -0.7779      2.00000
      3       3.0082      2.00000
      4       3.0082      2.00000
      5       6.2544      0.00000
      6       6.8124      0.00000
      7      14.6936      0.00000
      8      14.6936      0.00000

 k-point    60 :       0.4333    0.0000    0.4333
  band No.  band energies     occupation
      1      -3.0279      2.00000
      2      -0.9648      2.00000
      3       2.9828      2.00000
      4       2.9828      2.00000
      5       6.2570      0.00000
      6       6.7335      0.00000
      7      14.9011      0.00000
      8      14.9011      0.00000

 k-point    61 :       0.4444    0.0000    0.4444
  band No.  band energies     occupation
      1      -2.8710      2.00000
      2      -1.1498      2.00000
      3       2.9614      2.00000
      4       2.9614      2.00000
      5       6.2658      0.00000
      6       6.6611      0.00000
      7      15.1125      0.00000
      8      15.1125      0.00000

 k-point    62 :       0.4556   -0.0000    0.4556
  band No.  band energies     occupation
      1      -2.7111      2.00000
      2      -1.3329      2.00000
      3       2.9438      2.00000
      4       2.9438      2.00000
      5       6.2793      0.00000
      6       6.5946      0.00000
      7      15.3119      0.00000
      8      15.3119      0.00000

 k-point    63 :       0.4667    0.0000    0.4667
  band No.  band energies     occupation
      1      -2.5482      2.00000
      2      -1.5138      2.00000
      3       2.9301      2.00000
      4       2.9301      2.00000
      5       6.2984      0.00000
      6       6.5343      0.00000
      7      15.5012      0.00000
      8      15.5012      0.00000

 k-point    64 :       0.4778    0.0000    0.4778
  band No.  band energies     occupation
      1      -2.3825      2.00000
      2      -1.6925      2.00000
      3       2.9203      2.00000
      4       2.9203      2.00000
      5       6.3232      0.00000
      6       6.4802      0.00000
      7      15.6705      0.00000
      8      15.6705      0.00000

 k-point    65 :       0.4889    0.0000    0.4889
  band No.  band energies     occupation
      1      -2.2139      2.00000
      2      -1.8688      2.00000
      3       2.9144      2.00000
      4       2.9144      2.00000
      5       6.3537      0.00000
      6       6.4320      0.00000
      7      15.7986      0.00000
      8      15.7986      0.00000

 k-point    66 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation
      1      -2.0427      2.00000
      2      -2.0427      2.00000
      3       2.9120      2.00000
      4       2.9120      2.00000
      5       6.3889      0.00000
      6       6.3890      0.00000
      7      15.8477      0.00000
      8      15.8477      0.00000

 k-point    67 :       0.5083    0.0167    0.5083
  band No.  band energies     occupation
      1      -2.0436      2.00000
      2      -2.0400      2.00000
      3       2.8949      2.00000
      4       2.9144      2.00000
      5       6.3920      0.00000
      6       6.4153      0.00000
      7      15.8222      0.00000
      8      15.8351      0.00000

 k-point    68 :       0.5167    0.0333    0.5167
  band No.  band energies     occupation
      1      -2.0465      2.00000
      2      -2.0321      2.00000
      3       2.8441      2.00000
      4       2.9203      2.00000
      5       6.3988      0.00000
      6       6.4902      0.00000
      7      15.7436      0.00000
      8      15.7911      0.00000

 k-point    69 :       0.5250    0.0500    0.5250
  band No.  band energies     occupation
      1      -2.0516      2.00000
      2      -2.0190      2.00000
      3       2.7643      2.00000
      4       2.9301      2.00000
      5       6.4102      0.00000
      6       6.6090      0.00000
      7      15.6234      0.00000
      8      15.7206      0.00000

 k-point    70 :       0.5333    0.0667    0.5333
  band No.  band energies     occupation
      1      -2.0590      2.00000
      2      -2.0006      2.00000
      3       2.6619      2.00000
      4       2.9438      2.00000
      5       6.4256      0.00000
      6       6.7679      0.00000
      7      15.4711      0.00000
      8      15.6272      0.00000

 k-point    71 :       0.5417    0.0833    0.5417
  band No.  band energies     occupation
      1      -2.0690      2.00000
      2      -1.9770      2.00000
      3       2.5434      2.00000
      4       2.9615      2.00000
      5       6.4460      0.00000
      6       6.9598      0.00000
      7      15.2956      0.00000
      8      15.5247      0.00000

 k-point    72 :       0.5500    0.1000    0.5500
  band No.  band energies     occupation
      1      -2.0823      2.00000
      2      -1.9481      2.00000
      3       2.4147      2.00000
      4       2.9830      2.00000
      5       6.4709      0.00000
      6       7.1791      0.00000
      7      15.1058      0.00000
      8      15.3911      0.00000

 k-point    73 :       0.5583    0.1167    0.5583
  band No.  band energies     occupation
      1      -2.0993      2.00000
      2      -1.9140      2.00000
      3       2.2811      2.00000
      4       3.0083      2.00000
      5       6.5003      0.00000
      6       7.4211      0.00000
      7      14.9057      0.00000
      8      15.2484      0.00000

 k-point    74 :       0.5667    0.1333    0.5667
  band No.  band energies     occupation
      1      -2.1208      2.00000
      2      -1.8746      2.00000
      3       2.1468      2.00000
      4       3.0374      2.00000
      5       6.5341      0.00000
      6       7.6820      0.00000
      7      14.6992      0.00000
      8      15.1119      0.00000

 k-point    75 :       0.5750    0.1500    0.5750
  band No.  band energies     occupation
      1      -2.1473      2.00000
      2      -1.8300      2.00000
      3       2.0155      2.00000
      4       3.0703      2.00000
      5       6.5723      0.00000
      6       7.9588      0.00000
      7      14.4892      0.00000
      8      15.0209      0.00000

 k-point    76 :       0.5833    0.1667    0.5833
  band No.  band energies     occupation
      1      -2.1796      2.00000
      2      -1.7802      2.00000
      3       1.8901      2.00000
      4       3.1069      2.00000
      5       6.6148      0.00000
      6       8.2490      0.00000
      7      14.2775      0.00000
      8      14.8028      0.00000

 k-point    77 :       0.5917    0.1833    0.5917
  band No.  band energies     occupation
      1      -2.2184      2.00000
      2      -1.7252      2.00000
      3       1.7733      2.00000
      4       3.1471      2.00000
      5       6.6620      0.00000
      6       8.5512      0.00000
      7      14.0638      0.00000
      8      14.6318      0.00000

 k-point    78 :       0.6000    0.2000    0.6000
  band No.  band energies     occupation
      1      -2.2645      2.00000
      2      -1.6649      2.00000
      3       1.6669      2.00000
      4       3.1909      2.00000
      5       6.7130      0.00000
      6       8.8630      0.00000
      7      13.8500      0.00000
      8      14.4293      0.00000

 k-point    79 :       0.6083    0.2167    0.6083
  band No.  band energies     occupation
      1      -2.3186      2.00000
      2      -1.5995      2.00000
      3       1.5722      2.00000
      4       3.2382      2.00000
      5       6.7680      0.00000
      6       9.1819      0.00000
      7      13.6387      0.00000
      8      14.2491      0.00000

 k-point    80 :       0.6167    0.2333    0.6167
  band No.  band energies     occupation
      1      -2.3805      2.00000
      2      -1.5289      2.00000
      3       1.4914      2.00000
      4       3.2889      2.00000
      5       6.8272      0.00000
      6       9.5097      0.00000
      7      13.4280      0.00000
      8      13.9849      0.00000

 k-point    81 :       0.6250    0.2500    0.6250
  band No.  band energies     occupation
      1      -2.4509      2.00000
      2      -1.4532      2.00000
      3       1.4247      2.00000
      4       3.3430      2.00000
      5       6.8902      0.00000
      6       9.8436      0.00000
      7      13.2204      0.00000
      8      13.7661      0.00000

 k-point    82 :       0.3750    0.3750    0.7500
  band No.  band energies     occupation
      1      -2.4509      2.00000
      2      -1.4532      2.00000
      3       1.4247      2.00000
      4       3.3430      2.00000
      5       6.8902      0.00000
      6       9.8436      0.00000
      7      13.2204      0.00000
      8      13.7649      0.00000

 k-point    83 :       0.3672    0.3672    0.7344
  band No.  band energies     occupation
      1      -2.5244      2.00000
      2      -1.3775      2.00000
      3       1.3757      2.00000
      4       3.3966      2.00000
      5       6.9526      0.00000
      6      10.1610      0.00000
      7      13.0282      0.00000
      8      13.5658      0.00000

 k-point    84 :       0.3594    0.3594    0.7188
  band No.  band energies     occupation
      1      -2.6050      2.00000
      2      -1.2972      2.00000
      3       1.3398      2.00000
      4       3.4527      2.00000
      5       7.0183      0.00000
      6      10.4800      0.00000
      7      12.8379      0.00000
      8      13.3743      0.00000

 k-point    85 :       0.3516    0.3516    0.7031
  band No.  band energies     occupation
      1      -2.6923      2.00000
      2      -1.2125      2.00000
      3       1.3170      2.00000
      4       3.5116      2.00000
      5       7.0872      0.00000
      6      10.8008      0.00000
      7      12.6511      0.00000
      8      13.1910      0.00000

 k-point    86 :       0.3438    0.3438    0.6875
  band No.  band energies     occupation
      1      -2.7860      2.00000
      2      -1.1232      2.00000
      3       1.3070      2.00000
      4       3.5731      2.00000
      5       7.1591      0.00000
      6      11.1182      0.00000
      7      12.4673      0.00000
      8      13.0192      0.00000

 k-point    87 :       0.3359    0.3359    0.6719
  band No.  band energies     occupation
      1      -2.8853      2.00000
      2      -1.0292      2.00000
      3       1.3092      2.00000
      4       3.6371      2.00000
      5       7.2340      0.00000
      6      11.4249      0.00000
      7      12.2855      0.00000
      8      12.8696      0.00000

 k-point    88 :       0.3281    0.3281    0.6562
  band No.  band energies     occupation
      1      -2.9895      2.00000
      2      -0.9310      2.00000
      3       1.3234      2.00000
      4       3.7032      2.00000
      5       7.3113      0.00000
      6      11.6984      0.00000
      7      12.1082      0.00000
      8      12.7564      0.00000

 k-point    89 :       0.3203    0.3203    0.6406
  band No.  band energies     occupation
      1      -3.0977      2.00000
      2      -0.8279      2.00000
      3       1.3492      2.00000
      4       3.7715      2.00000
      5       7.3910      0.00000
      6      11.8875      0.00000
      7      11.9344      0.00000
      8      12.7354      0.00000

 k-point    90 :       0.3125    0.3125    0.6250
  band No.  band energies     occupation
      1      -3.2095      2.00000
      2      -0.7208      2.00000
      3       1.3852      2.00000
      4       3.8418      2.00000
      5       7.4729      0.00000
      6      11.7640      0.00000
      7      11.9286      0.00000
      8      12.7782      0.00000

 k-point    91 :       0.3047    0.3047    0.6094
  band No.  band energies     occupation
      1      -3.3239      2.00000
      2      -0.6092      2.00000
      3       1.4312      2.00000
      4       3.9138      2.00000
      5       7.5566      0.00000
      6      11.5973      0.00000
      7      11.8549      0.00000
      8      12.6429      0.00000

 k-point    92 :       0.2969    0.2969    0.5938
  band No.  band energies     occupation
      1      -3.4404      2.00000
      2      -0.4933      2.00000
      3       1.4865      2.00000
      4       3.9874      2.00000
      5       7.6419      0.00000
      6      11.4343      0.00000
      7      11.7329      0.00000
      8      12.5140      0.00000

 k-point    93 :       0.2891    0.2891    0.5781
  band No.  band energies     occupation
      1      -3.5582      2.00000
      2      -0.3729      2.00000
      3       1.5505      2.00000
      4       4.0625      2.00000
      5       7.7285      0.00000
      6      11.2750      0.00000
      7      11.5935      0.00000
      8      12.3900      0.00000

 k-point    94 :       0.2812    0.2812    0.5625
  band No.  band energies     occupation
      1      -3.6768      2.00000
      2      -0.2483      2.00000
      3       1.6227      2.00000
      4       4.1387      2.00000
      5       7.8159      0.00000
      6      11.1196      0.00000
      7      11.4481      0.00000
      8      12.2708      0.00000

 k-point    95 :       0.2734    0.2734    0.5469
  band No.  band energies     occupation
      1      -3.7955      2.00000
      2      -0.1193      2.00000
      3       1.7024      2.00000
      4       4.2159      2.00000
      5       7.9019      0.00000
      6      10.9670      0.00000
      7      11.2979      0.00000
      8      12.1565      0.00000

 k-point    96 :       0.2656    0.2656    0.5312
  band No.  band energies     occupation
      1      -3.9140      2.00000
      2       0.0140      2.00000
      3       1.7892      2.00000
      4       4.2939      2.00000
      5       7.9895      0.00000
      6      10.8193      0.00000
      7      11.1522      0.00000
      8      12.0487      0.00000

 k-point    97 :       0.2578    0.2578    0.5156
  band No.  band energies     occupation
      1      -4.0319      2.00000
      2       0.1516      2.00000
      3       1.8828      2.00000
      4       4.3725      2.00000
      5       8.0765      0.00000
      6      10.6756      0.00000
      7      11.0096      0.00000
      8      11.9478      0.00000

 k-point    98 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation
      1      -4.1484      2.00000
      2       0.2934      2.00000
      3       1.9825      2.00000
      4       4.4511      2.00000
      5       8.1621      0.00000
      6      10.5360      0.00000
      7      10.8686      0.00000
      8      11.8547      0.00000

 k-point    99 :       0.2422    0.2422    0.4844
  band No.  band energies     occupation
      1      -4.2635      2.00000
      2       0.4394      2.00000
      3       2.0879      2.00000
      4       4.5296      2.00000
      5       8.2456      0.00000
      6      10.4004      0.00000
      7      10.7307      0.00000
      8      11.7664      0.00000

 k-point   100 :       0.2344    0.2344    0.4688
  band No.  band energies     occupation
      1      -4.3767      2.00000
      2       0.5895      2.00000
      3       2.1988      2.00000
      4       4.6077      2.00000
      5       8.3262      0.00000
      6      10.2688      0.00000
      7      10.5962      0.00000
      8      11.6871      0.00000

 k-point   101 :       0.2266    0.2266    0.4531
  band No.  band energies     occupation
      1      -4.4878      2.00000
      2       0.7442      2.00000
      3       2.3150      2.00000
      4       4.6853      2.00000
      5       8.4027      0.00000
      6      10.1416      0.00000
      7      10.4633      0.00000
      8      11.6172      0.00000

 k-point   102 :       0.2188    0.2188    0.4375
  band No.  band energies     occupation
      1      -4.5966      2.00000
      2       0.9025      2.00000
      3       2.4357      2.00000
      4       4.7617      2.00000
      5       8.4749      0.00000
      6      10.0183      0.00000
      7      10.3360      0.00000
      8      11.5550      0.00000

 k-point   103 :       0.2109    0.2109    0.4219
  band No.  band energies     occupation
      1      -4.7029      2.00000
      2       1.0648      2.00000
      3       2.5609      2.00000
      4       4.8369      2.00000
      5       8.5415      0.00000
      6       9.8992      0.00000
      7      10.2124      0.00000
      8      11.5025      0.00000

 k-point   104 :       0.2031    0.2031    0.4062
  band No.  band energies     occupation
      1      -4.8063      2.00000
      2       1.2312      2.00000
      3       2.6904      2.00000
      4       4.9104      2.00000
      5       8.6021      0.00000
      6       9.7854      0.00000
      7      10.0932      0.00000
      8      11.4607      0.00000

 k-point   105 :       0.1953    0.1953    0.3906
  band No.  band energies     occupation
      1      -4.9069      2.00000
      2       1.4014      2.00000
      3       2.8233      2.00000
      4       4.9820      2.00000
      5       8.6552      0.00000
      6       9.6747      0.00000
      7       9.9771      0.00000
      8      11.4274      0.00000

 k-point   106 :       0.1875    0.1875    0.3750
  band No.  band energies     occupation
      1      -5.0043      2.00000
      2       1.5754      2.00000
      3       2.9598      2.00000
      4       5.0513      2.00000
      5       8.7005      0.00000
      6       9.5682      0.00000
      7       9.8648      0.00000
      8      11.4032      0.00000

 k-point   107 :       0.1797    0.1797    0.3594
  band No.  band energies     occupation
      1      -5.0986      2.00000
      2       1.7532      2.00000
      3       3.1001      2.00000
      4       5.1181      2.00000
      5       8.7370      0.00000
      6       9.4660      0.00000
      7       9.7536      0.00000
      8      11.3875      0.00000

 k-point   108 :       0.1719    0.1719    0.3438
  band No.  band energies     occupation
      1      -5.1894      2.00000
      2       1.9346      2.00000
      3       3.2424      2.00000
      4       5.1822      2.00000
      5       8.7658      0.00000
      6       9.3680      0.00000
      7       9.6487      0.00000
      8      11.3783      0.00000

 k-point   109 :       0.1641    0.1641    0.3281
  band No.  band energies     occupation
      1      -5.2768      2.00000
      2       2.1195      2.00000
      3       3.3872      2.00000
      4       5.2433      2.00000
      5       8.7864      0.00000
      6       9.2742      0.00000
      7       9.5476      0.00000
      8      11.3736      0.00000

 k-point   110 :       0.1562    0.1562    0.3125
  band No.  band energies     occupation
      1      -5.3606      2.00000
      2       2.3078      2.00000
      3       3.5340      2.00000
      4       5.3012      2.00000
      5       8.7993      0.00000
      6       9.1848      0.00000
      7       9.4501      0.00000
      8      11.3704      0.00000

 k-point   111 :       0.1484    0.1484    0.2969
  band No.  band energies     occupation
      1      -5.4408      2.00000
      2       2.4994      2.00000
      3       3.6824      2.00000
      4       5.3557      2.00000
      5       8.8047      0.00000
      6       9.0994      0.00000
      7       9.3555      0.00000
      8      11.3645      0.00000

 k-point   112 :       0.1406    0.1406    0.2812
  band No.  band energies     occupation
      1      -5.5173      2.00000
      2       2.6941      2.00000
      3       3.8320      2.00000
      4       5.4068      2.00000
      5       8.8040      0.00000
      6       9.0186      0.00000
      7       9.2653      0.00000
      8      11.3509      0.00000

 k-point   113 :       0.1328    0.1328    0.2656
  band No.  band energies     occupation
      1      -5.5899      2.00000
      2       2.8916      2.00000
      3       3.9823      2.00000
      4       5.4543      2.00000
      5       8.7977      0.00000
      6       8.9421      0.00000
      7       9.1786      0.00000
      8      11.3235      0.00000

 k-point   114 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation
      1      -5.6586      2.00000
      2       3.0921      2.00000
      3       4.1331      2.00000
      4       5.4998      2.00000
      5       8.7869      0.00000
      6       8.8721      0.00000
      7       9.0962      0.00000
      8      11.2762      0.00000

 k-point   115 :       0.1172    0.1172    0.2344
  band No.  band energies     occupation
      1      -5.7235      2.00000
      2       3.2947      2.00000
      3       4.2832      2.00000
      4       5.5402      2.00000
      5       8.7720      0.00000
      6       8.8043      0.00000
      7       9.0164      0.00000
      8      11.2029      0.00000

 k-point   116 :       0.1094    0.1094    0.2188
  band No.  band energies     occupation
      1      -5.7844      2.00000
      2       3.4993      2.00000
      3       4.4321      2.00000
      4       5.5770      2.00000
      5       8.7408      0.00000
      6       8.7540      0.00000
      7       8.9400      0.00000
      8      11.1002      0.00000

 k-point   117 :       0.1016    0.1016    0.2031
  band No.  band energies     occupation
      1      -5.8412      2.00000
      2       3.7055      2.00000
      3       4.5792      2.00000
      4       5.6105      2.00000
      5       8.6816      0.00000
      6       8.7335      0.00000
      7       8.8669      0.00000
      8      10.9678      0.00000

 k-point   118 :       0.0938    0.0938    0.1875
  band No.  band energies     occupation
      1      -5.8940      2.00000
      2       3.9127      2.00000
      3       4.7237      2.00000
      4       5.6406      2.00000
      5       8.6268      0.00000
      6       8.7109      0.00000
      7       8.7971      0.00000
      8      10.8088      0.00000

 k-point   119 :       0.0859    0.0859    0.1719
  band No.  band energies     occupation
      1      -5.9427      2.00000
      2       4.1203      2.00000
      3       4.8645      2.00000
      4       5.6674      2.00000
      5       8.5764      0.00000
      6       8.6866      0.00000
      7       8.7307      0.00000
      8      10.6290      0.00000

 k-point   120 :       0.0781    0.0781    0.1562
  band No.  band energies     occupation
      1      -5.9872      2.00000
      2       4.3287      2.00000
      3       5.0013      2.00000
      4       5.6915      2.00000
      5       8.5307      0.00000
      6       8.6611      0.00000
      7       8.6689      0.00000
      8      10.4352      0.00000


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


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

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


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


    CHARGE:  cpu time      0.0044: real time      0.0044
    FORLOC:  cpu time      0.0004: real time      0.0004
    FORNL :  cpu time      0.0372: real time      0.0372
    STRESS:  cpu time      0.0934: real time      0.0934
    FORCOR:  cpu time      0.0071: real time      0.0071
    FORHAR:  cpu time      0.0017: real time      0.0017
    MIXING:  cpu time      0.0003: real time      0.0003
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.35895     3.35895     3.35895
  Ewald     -76.14861   -76.14861   -76.14861     0.00000     0.00000    -0.00000
  Hartree     4.88032     4.88032     4.88032    -0.00000    -0.00000    -0.00000
  E(xc)     -25.56170   -25.56170   -25.56170     0.00001     0.00001     0.00001
  Local     -29.17588   -29.17588   -29.17588     0.00005     0.00005     0.00005
  n-local    78.94387    79.92231    74.21426     2.34937    -1.18531     0.65372
  augment   -11.47297   -11.47297   -11.47297    -0.00004    -0.00004    -0.00004
  Kinetic    58.38693    56.01383    54.87701     3.52287    -0.75338     0.94295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00049    -0.00049    -0.00049     0.00000     0.00000     0.00000
  in kB      -0.01965    -0.01965    -0.01965     0.00000     0.00000     0.00000
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


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

  length of vectors
     3.841569777  3.841569777  3.841569777     0.318813647  0.318813647  0.318813647


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.279E-05 0.279E-05 0.272E-05   0.194E-14 0.236E-15 0.270E-14   0.208E-16 0.416E-16 0.208E-16   -.566E-06 -.566E-06 -.566E-06
   -.279E-05 -.279E-05 -.272E-05   -.182E-14 -.613E-15 -.289E-14   -.278E-16 -.625E-16 -.312E-16   0.566E-06 0.566E-06 0.566E-06
 -----------------------------------------------------------------------------------------------
   0.689E-13 0.604E-14 -.752E-14   0.122E-15 -.376E-15 -.194E-15   -.694E-17 -.208E-16 -.104E-16   0.607E-14 0.384E-14 0.306E-14


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.71640      2.71640      2.71640         0.000000      0.000000      0.000000
      4.07460      4.07460      4.07460        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.46422809 eV

  energy  without entropy=      -11.46422809  energy(sigma->0) =      -11.46422809



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


    POTLOK:  cpu time      0.0650: real time      0.0650


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


 stress matrix after NEB project (eV)
     -0.00049      0.00000      0.00000
      0.00000     -0.00049     -0.00000
      0.00000      0.00000     -0.00049
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.000851    0.000492
     LOOP+:  cpu time      5.3631: real time      5.3639
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    41754. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2845. kBytes
   fftplans  :       1184. kBytes
   grid      :       1806. kBytes
   one-center:          6. kBytes
   wavefun   :       5913. kBytes



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

                  Total CPU time used (sec):        5.665
                            User time (sec):        5.635
                          System time (sec):        0.030
                         Elapsed time (sec):        5.935

                   Maximum memory used (kb):      100156.
                   Average memory used (kb):          N/A

                          Minor page faults:        10287
                          Major page faults:           71
                 Voluntary context switches:         1196
