 vasp.6.5.1 10Mar25 (build Nov 16 2025 23:53:09) complex                         
 executed on             LinuxGNU date 2025.12.15  16:09:01
 running   24 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   24 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    6 groups


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


 INCAR:
   SYSTEM = opt
   ALGO = Normal
   ENCUT = 520
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 1
   LREAL = .FALSE.
   NCORE = 4
   LCHARG = .False.
   LWAVE = .False.
   PREC = Accurate
   NELM = 120
   EDIFF = 1e-06

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   SHA256 =  253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95 C/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  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

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)


 POSCAR: C; Created by Multiwfn
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 5.1, (04/25/25)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0

 POSCAR: C; Created by Multiwfn
  positions in direct lattice
  No initial velocities read in



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 1.40   2 1.40   2 1.40
   2  0.667  0.333  0.000-   1 1.40   1 1.40   1 1.40
   3  0.998  0.005  0.500-   4 1.40   4 1.40   4 1.40
   4  0.332  0.672  0.500-   3 1.40   3 1.40   3 1.40

  LATTYP: Found a hexagonal cell.
 ALAT       =     2.4272960000
 C/A-ratio  =     2.8014712668
  
  Lattice vectors:
  
 A1 = (   2.4272960000,   0.0000000000,   0.0000000000)
 A2 = (  -1.2136480000,   2.1021000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   6.8000000000)


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2h.


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      34.6964

  direct lattice vectors                    reciprocal lattice vectors
     2.427296000  0.000000000  0.000000000     0.411981069  0.237857381 -0.000000000
    -1.213648000  2.102100000  0.000000000     0.000000000  0.475714761  0.000000000
     0.000000000  0.000000000  6.800000000     0.000000000 -0.000000000  0.147058824

  length of vectors
     2.427296000  2.427296001  6.800000000     0.475714762  0.475714761  0.147058824

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.666666670  0.333333330  0.000000000
     0.998439350  0.005258270  0.500000000
     0.331772690  0.671924940  0.500000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4

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



 KPOINTS: C                                       

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:   12   12    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.034331756  0.019821448 -0.000000000     0.083333333 -0.000000000  0.000000000
     0.000000000  0.039642897  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000 -0.000000000  0.147058824     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.039642897  0.039642897  0.147058824

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.500000000  0.500000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    216 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.041667  0.041667  0.000000      2.000000
 -0.041667  0.083333  0.000000      2.000000
 -0.083333  0.041667  0.000000      2.000000
  0.125000  0.041667  0.000000      2.000000
 -0.041667  0.166667  0.000000      2.000000
 -0.166667  0.125000  0.000000      2.000000
 -0.125000  0.166667  0.000000      2.000000
  0.041667  0.125000  0.000000      2.000000
  0.166667 -0.041667  0.000000      2.000000
  0.208333  0.041667  0.000000      2.000000
 -0.041667  0.250000  0.000000      2.000000
 -0.250000  0.208333  0.000000      2.000000
 -0.208333  0.250000  0.000000      2.000000
  0.041667  0.208333  0.000000      2.000000
  0.250000 -0.041667  0.000000      2.000000
  0.291667  0.041667  0.000000      2.000000
 -0.041667  0.333333  0.000000      2.000000
 -0.333333  0.291667  0.000000      2.000000
 -0.291667  0.333333  0.000000      2.000000
  0.041667  0.291667  0.000000      2.000000
  0.333333 -0.041667  0.000000      2.000000
  0.375000  0.041667  0.000000      2.000000
 -0.041667  0.416667  0.000000      2.000000
 -0.416667  0.375000  0.000000      2.000000
 -0.375000  0.416667  0.000000      2.000000
  0.041667  0.375000  0.000000      2.000000
  0.416667 -0.041667  0.000000      2.000000
  0.458333  0.041667  0.000000      2.000000
 -0.041667  0.500000  0.000000      2.000000
  0.500000  0.458333  0.000000      2.000000
 -0.458333  0.500000  0.000000      2.000000
  0.041667  0.458333  0.000000      2.000000
  0.500000 -0.041667  0.000000      2.000000
 -0.458333  0.041667  0.000000      2.000000
 -0.041667 -0.416667  0.000000      2.000000
  0.416667 -0.458333  0.000000      2.000000
  0.458333 -0.416667  0.000000      2.000000
  0.041667 -0.458333  0.000000      2.000000
 -0.416667 -0.041667  0.000000      2.000000
 -0.375000  0.041667  0.000000      2.000000
 -0.041667 -0.333333  0.000000      2.000000
  0.333333 -0.375000  0.000000      2.000000
  0.375000 -0.333333  0.000000      2.000000
  0.041667 -0.375000  0.000000      2.000000
 -0.333333 -0.041667  0.000000      2.000000
 -0.291667  0.041667  0.000000      2.000000
 -0.041667 -0.250000  0.000000      2.000000
  0.250000 -0.291667  0.000000      2.000000
  0.291667 -0.250000  0.000000      2.000000
  0.041667 -0.291667  0.000000      2.000000
 -0.250000 -0.041667  0.000000      2.000000
 -0.208333  0.041667  0.000000      2.000000
 -0.041667 -0.166667  0.000000      2.000000
  0.166667 -0.208333  0.000000      2.000000
  0.208333 -0.166667  0.000000      2.000000
  0.041667 -0.208333  0.000000      2.000000
 -0.166667 -0.041667  0.000000      2.000000
 -0.125000  0.041667  0.000000      2.000000
 -0.041667 -0.083333  0.000000      2.000000
  0.083333 -0.125000  0.000000      2.000000
  0.125000 -0.083333  0.000000      2.000000
  0.041667 -0.125000  0.000000      2.000000
 -0.083333 -0.041667  0.000000      2.000000
 -0.041667  0.041667  0.000000      2.000000
 -0.041667  0.000000  0.000000      2.000000
  0.000000 -0.041667  0.000000      2.000000
  0.125000  0.125000  0.000000      2.000000
 -0.125000  0.250000  0.000000      2.000000
 -0.250000  0.125000  0.000000      2.000000
  0.208333  0.125000  0.000000      2.000000
 -0.125000  0.333333  0.000000      2.000000
 -0.333333  0.208333  0.000000      2.000000
 -0.208333  0.333333  0.000000      2.000000
  0.125000  0.208333  0.000000      2.000000
  0.333333 -0.125000  0.000000      2.000000
  0.291667  0.125000  0.000000      2.000000
 -0.125000  0.416667  0.000000      2.000000
 -0.416667  0.291667  0.000000      2.000000
 -0.291667  0.416667  0.000000      2.000000
  0.125000  0.291667  0.000000      2.000000
  0.416667 -0.125000  0.000000      2.000000
  0.375000  0.125000  0.000000      2.000000
 -0.125000  0.500000  0.000000      2.000000
  0.500000  0.375000  0.000000      2.000000
 -0.375000  0.500000  0.000000      2.000000
  0.125000  0.375000  0.000000      2.000000
  0.500000 -0.125000  0.000000      2.000000
  0.458333  0.125000  0.000000      2.000000
 -0.125000 -0.416667  0.000000      2.000000
  0.416667  0.458333  0.000000      2.000000
 -0.458333 -0.416667  0.000000      2.000000
  0.125000  0.458333  0.000000      2.000000
 -0.416667 -0.125000  0.000000      2.000000
 -0.458333  0.125000  0.000000      2.000000
 -0.125000 -0.333333  0.000000      2.000000
  0.333333 -0.458333  0.000000      2.000000
  0.458333 -0.333333  0.000000      2.000000
  0.125000 -0.458333  0.000000      2.000000
 -0.333333 -0.125000  0.000000      2.000000
 -0.375000  0.125000  0.000000      2.000000
 -0.125000 -0.250000  0.000000      2.000000
  0.250000 -0.375000  0.000000      2.000000
  0.375000 -0.250000  0.000000      2.000000
  0.125000 -0.375000  0.000000      2.000000
 -0.250000 -0.125000  0.000000      2.000000
 -0.291667  0.125000  0.000000      2.000000
 -0.125000 -0.166667  0.000000      2.000000
  0.166667 -0.291667  0.000000      2.000000
  0.291667 -0.166667  0.000000      2.000000
  0.125000 -0.291667  0.000000      2.000000
 -0.166667 -0.125000  0.000000      2.000000
 -0.208333  0.125000  0.000000      2.000000
 -0.125000 -0.083333  0.000000      2.000000
  0.083333 -0.208333  0.000000      2.000000
  0.208333 -0.083333  0.000000      2.000000
  0.125000 -0.208333  0.000000      2.000000
 -0.083333 -0.125000  0.000000      2.000000
 -0.125000  0.125000  0.000000      2.000000
 -0.125000  0.000000  0.000000      2.000000
  0.000000 -0.125000  0.000000      2.000000
  0.208333  0.208333  0.000000      2.000000
 -0.208333  0.416667  0.000000      2.000000
 -0.416667  0.208333  0.000000      2.000000
  0.291667  0.208333  0.000000      2.000000
 -0.208333  0.500000  0.000000      2.000000
  0.500000  0.291667  0.000000      2.000000
 -0.291667  0.500000  0.000000      2.000000
  0.208333  0.291667  0.000000      2.000000
  0.500000 -0.208333  0.000000      2.000000
  0.375000  0.208333  0.000000      2.000000
 -0.208333 -0.416667  0.000000      2.000000
  0.416667  0.375000  0.000000      2.000000
 -0.375000 -0.416667  0.000000      2.000000
  0.208333  0.375000  0.000000      2.000000
 -0.416667 -0.208333  0.000000      2.000000
  0.458333  0.208333  0.000000      2.000000
 -0.208333 -0.333333  0.000000      2.000000
  0.333333  0.458333  0.000000      2.000000
 -0.458333 -0.333333  0.000000      2.000000
  0.208333  0.458333  0.000000      2.000000
 -0.333333 -0.208333  0.000000      2.000000
 -0.458333  0.208333  0.000000      2.000000
 -0.208333 -0.250000  0.000000      2.000000
  0.250000 -0.458333  0.000000      2.000000
  0.458333 -0.250000  0.000000      2.000000
  0.208333 -0.458333  0.000000      2.000000
 -0.250000 -0.208333  0.000000      2.000000
 -0.375000  0.208333  0.000000      2.000000
 -0.208333 -0.166667  0.000000      2.000000
  0.166667 -0.375000  0.000000      2.000000
  0.375000 -0.166667  0.000000      2.000000
  0.208333 -0.375000  0.000000      2.000000
 -0.166667 -0.208333  0.000000      2.000000
 -0.291667  0.208333  0.000000      2.000000
 -0.208333 -0.083333  0.000000      2.000000
  0.083333 -0.291667  0.000000      2.000000
  0.291667 -0.083333  0.000000      2.000000
  0.208333 -0.291667  0.000000      2.000000
 -0.083333 -0.208333  0.000000      2.000000
 -0.208333  0.208333  0.000000      2.000000
 -0.208333  0.000000  0.000000      2.000000
  0.000000 -0.208333  0.000000      2.000000
  0.291667  0.291667  0.000000      2.000000
 -0.291667 -0.416667  0.000000      2.000000
  0.416667  0.291667  0.000000      2.000000
  0.375000  0.291667  0.000000      2.000000
 -0.291667 -0.333333  0.000000      2.000000
  0.333333  0.375000  0.000000      2.000000
 -0.375000 -0.333333  0.000000      2.000000
  0.291667  0.375000  0.000000      2.000000
 -0.333333 -0.291667  0.000000      2.000000
  0.458333  0.291667  0.000000      2.000000
 -0.291667 -0.250000  0.000000      2.000000
  0.250000  0.458333  0.000000      2.000000
 -0.458333 -0.250000  0.000000      2.000000
  0.291667  0.458333  0.000000      2.000000
 -0.250000 -0.291667  0.000000      2.000000
 -0.458333  0.291667  0.000000      2.000000
 -0.291667 -0.166667  0.000000      2.000000
  0.166667 -0.458333  0.000000      2.000000
  0.458333 -0.166667  0.000000      2.000000
  0.291667 -0.458333  0.000000      2.000000
 -0.166667 -0.291667  0.000000      2.000000
 -0.375000  0.291667  0.000000      2.000000
 -0.291667 -0.083333  0.000000      2.000000
  0.083333 -0.375000  0.000000      2.000000
  0.375000 -0.083333  0.000000      2.000000
  0.291667 -0.375000  0.000000      2.000000
 -0.083333 -0.291667  0.000000      2.000000
 -0.291667  0.291667  0.000000      2.000000
 -0.291667  0.000000  0.000000      2.000000
  0.000000 -0.291667  0.000000      2.000000
  0.375000  0.375000  0.000000      2.000000
 -0.375000 -0.250000  0.000000      2.000000
  0.250000  0.375000  0.000000      2.000000
  0.458333  0.375000  0.000000      2.000000
 -0.375000 -0.166667  0.000000      2.000000
  0.166667  0.458333  0.000000      2.000000
 -0.458333 -0.166667  0.000000      2.000000
  0.375000  0.458333  0.000000      2.000000
 -0.166667 -0.375000  0.000000      2.000000
 -0.458333  0.375000  0.000000      2.000000
 -0.375000 -0.083333  0.000000      2.000000
  0.083333 -0.458333  0.000000      2.000000
  0.458333 -0.083333  0.000000      2.000000
  0.375000 -0.458333  0.000000      2.000000
 -0.083333 -0.375000  0.000000      2.000000
 -0.375000  0.375000  0.000000      2.000000
 -0.375000  0.000000  0.000000      2.000000
  0.000000 -0.375000  0.000000      2.000000
  0.458333  0.458333  0.000000      2.000000
 -0.458333 -0.083333  0.000000      2.000000
  0.083333  0.458333  0.000000      2.000000
 -0.458333  0.458333  0.000000      2.000000
 -0.458333  0.000000  0.000000      2.000000
  0.000000 -0.458333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.017166  0.029732  0.000000      2.000000
 -0.017166  0.029732  0.000000      2.000000
 -0.034332  0.000000  0.000000      2.000000
  0.051498  0.049554  0.000000      2.000000
 -0.017166  0.069375  0.000000      2.000000
 -0.068664  0.019821  0.000000      2.000000
 -0.051498  0.049554  0.000000      2.000000
  0.017166  0.069375  0.000000      2.000000
  0.068664  0.019821  0.000000      2.000000
  0.085829  0.069375  0.000000      2.000000
 -0.017166  0.109018  0.000000      2.000000
 -0.102995  0.039643  0.000000      2.000000
 -0.085829  0.069375  0.000000      2.000000
  0.017166  0.109018  0.000000      2.000000
  0.102995  0.039643  0.000000      2.000000
  0.120161  0.089197  0.000000      2.000000
 -0.017166  0.148661  0.000000      2.000000
 -0.137327  0.059464  0.000000      2.000000
 -0.120161  0.089197  0.000000      2.000000
  0.017166  0.148661  0.000000      2.000000
  0.137327  0.059464  0.000000      2.000000
  0.154493  0.109018  0.000000      2.000000
 -0.017166  0.188304  0.000000      2.000000
 -0.171659  0.079286  0.000000      2.000000
 -0.154493  0.109018  0.000000      2.000000
  0.017166  0.188304  0.000000      2.000000
  0.171659  0.079286  0.000000      2.000000
  0.188825  0.128839  0.000000      2.000000
 -0.017166  0.227947  0.000000      2.000000
  0.205991  0.336965  0.000000      2.000000
 -0.188825  0.128839  0.000000      2.000000
  0.017166  0.227947  0.000000      2.000000
  0.205991  0.099107  0.000000      2.000000
 -0.188825 -0.089197  0.000000      2.000000
 -0.017166 -0.208125  0.000000      2.000000
  0.171659 -0.118929  0.000000      2.000000
  0.188825 -0.089197  0.000000      2.000000
  0.017166 -0.208125  0.000000      2.000000
 -0.171659 -0.118929  0.000000      2.000000
 -0.154493 -0.069375  0.000000      2.000000
 -0.017166 -0.168482  0.000000      2.000000
  0.137327 -0.099107  0.000000      2.000000
  0.154493 -0.069375  0.000000      2.000000
  0.017166 -0.168482  0.000000      2.000000
 -0.137327 -0.099107  0.000000      2.000000
 -0.120161 -0.049554  0.000000      2.000000
 -0.017166 -0.128839  0.000000      2.000000
  0.102995 -0.079286  0.000000      2.000000
  0.120161 -0.049554  0.000000      2.000000
  0.017166 -0.128839  0.000000      2.000000
 -0.102995 -0.079286  0.000000      2.000000
 -0.085829 -0.029732  0.000000      2.000000
 -0.017166 -0.089197  0.000000      2.000000
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  0.171659  0.317143  0.000000      2.000000
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  0.188825  0.208125  0.000000      2.000000
 -0.085829 -0.208125  0.000000      2.000000
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  0.171659  0.237857  0.000000      2.000000
  0.154493  0.227947  0.000000      2.000000
 -0.120161 -0.227947  0.000000      2.000000
  0.137327  0.257679  0.000000      2.000000
 -0.154493 -0.247768  0.000000      2.000000
  0.120161  0.247768  0.000000      2.000000
 -0.137327 -0.218036  0.000000      2.000000
  0.188825  0.247768  0.000000      2.000000
 -0.120161 -0.188304  0.000000      2.000000
  0.102995  0.277500  0.000000      2.000000
 -0.188825 -0.227947  0.000000      2.000000
  0.120161  0.287411  0.000000      2.000000
 -0.102995 -0.198214  0.000000      2.000000
 -0.188825  0.029732  0.000000      2.000000
 -0.120161 -0.148661  0.000000      2.000000
  0.068664 -0.178393  0.000000      2.000000
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  0.120161 -0.148661  0.000000      2.000000
 -0.068664 -0.178393  0.000000      2.000000
 -0.154493  0.049554  0.000000      2.000000
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  0.154493  0.049554  0.000000      2.000000
  0.120161 -0.109018  0.000000      2.000000
 -0.034332 -0.158572  0.000000      2.000000
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  0.188825  0.287411  0.000000      2.000000
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 -0.068664 -0.218036  0.000000      2.000000
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 -0.154493 -0.128839  0.000000      2.000000
  0.034332 -0.198214  0.000000      2.000000
  0.188825  0.069375  0.000000      2.000000
  0.154493 -0.128839  0.000000      2.000000
 -0.034332 -0.198214  0.000000      2.000000
 -0.154493  0.089197  0.000000      2.000000
 -0.154493 -0.089197  0.000000      2.000000
  0.000000 -0.178393  0.000000      2.000000
  0.188825  0.327054  0.000000      2.000000
 -0.188825 -0.148661  0.000000      2.000000
  0.034332  0.237857  0.000000      2.000000
 -0.188825  0.109018  0.000000      2.000000
 -0.188825 -0.109018  0.000000      2.000000
  0.000000 -0.218036  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    216   k-points in BZ     NKDIM =    216   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  17496
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6149
   dimension x,y,z NGX =    18 NGY =   18 NGZ =   54
   dimension x,y,z NGXF=    36 NGYF=   36 NGZF=  108
   support grid    NGXF=    36 NGYF=   36 NGZF=  108
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  12.33, 12.33, 13.20 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.66, 24.66, 26.40 a.u.

 SYSTEM =  opt                                     
 POSCAR =  C; Created by Multiwfn                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.   4.51  4.51 12.64*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    120;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-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 = 0.1E-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=  -0.135E-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 =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      16.0000    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
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   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 =  0.21E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       8.67        58.54
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.264794  2.390114 21.765294  1.599704
  Thomas-Fermi vector in A             =   2.398081

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= false  ! write potential to hdf5 file
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate

 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential

Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used


 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   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

 Parameters of functionals:
   PE:
     No parameter

 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 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
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            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  :      520.00
  volume of cell :       34.70
      direct lattice vectors                 reciprocal lattice vectors
     2.427296000  0.000000000  0.000000000     0.411981069  0.237857381 -0.000000000
    -1.213648000  2.102100000  0.000000000     0.000000000  0.475714761  0.000000000
     0.000000000  0.000000000  6.800000000     0.000000000 -0.000000000  0.147058824

  length of vectors
     2.427296000  2.427296001  6.800000000     0.475714762  0.475714761  0.147058824



 k-points in units of 2pi/SCALE and weight: C                                       
   0.01716588  0.02973217  0.00000000       0.005
  -0.01716588  0.02973217  0.00000000       0.005
  -0.03433176  0.00000000  0.00000000       0.005
   0.05149763  0.04955362  0.00000000       0.005
  -0.01716588  0.06937507  0.00000000       0.005
  -0.06866351  0.01982145  0.00000000       0.005
  -0.05149763  0.04955362  0.00000000       0.005
   0.01716588  0.06937507  0.00000000       0.005
   0.06866351  0.01982145  0.00000000       0.005
   0.08582939  0.06937507  0.00000000       0.005
  -0.01716588  0.10901797  0.00000000       0.005
  -0.10299527  0.03964290  0.00000000       0.005
  -0.08582939  0.06937507  0.00000000       0.005
   0.01716588  0.10901797  0.00000000       0.005
   0.10299527  0.03964290  0.00000000       0.005
   0.12016115  0.08919652  0.00000000       0.005
  -0.01716588  0.14866086  0.00000000       0.005
  -0.13732702  0.05946435  0.00000000       0.005
  -0.12016115  0.08919652  0.00000000       0.005
   0.01716588  0.14866086  0.00000000       0.005
   0.13732702  0.05946435  0.00000000       0.005
   0.15449290  0.10901797  0.00000000       0.005
  -0.01716588  0.18830376  0.00000000       0.005
  -0.17165878  0.07928579  0.00000000       0.005
  -0.15449290  0.10901797  0.00000000       0.005
   0.01716588  0.18830376  0.00000000       0.005
   0.17165878  0.07928579  0.00000000       0.005
   0.18882466  0.12883941  0.00000000       0.005
  -0.01716588  0.22794666  0.00000000       0.005
   0.20599053  0.33696462  0.00000000       0.005
  -0.18882466  0.12883941  0.00000000       0.005
   0.01716588  0.22794666  0.00000000       0.005
   0.20599053  0.09910724  0.00000000       0.005
  -0.18882466 -0.08919652  0.00000000       0.005
  -0.01716588 -0.20812521  0.00000000       0.005
   0.17165878 -0.11892869  0.00000000       0.005
   0.18882466 -0.08919652  0.00000000       0.005
   0.01716588 -0.20812521  0.00000000       0.005
  -0.17165878 -0.11892869  0.00000000       0.005
  -0.15449290 -0.06937507  0.00000000       0.005
  -0.01716588 -0.16848231  0.00000000       0.005
   0.13732702 -0.09910724  0.00000000       0.005
   0.15449290 -0.06937507  0.00000000       0.005
   0.01716588 -0.16848231  0.00000000       0.005
  -0.13732702 -0.09910724  0.00000000       0.005
  -0.12016115 -0.04955362  0.00000000       0.005
  -0.01716588 -0.12883941  0.00000000       0.005
   0.10299527 -0.07928579  0.00000000       0.005
   0.12016115 -0.04955362  0.00000000       0.005
   0.01716588 -0.12883941  0.00000000       0.005
  -0.10299527 -0.07928579  0.00000000       0.005
  -0.08582939 -0.02973217  0.00000000       0.005
  -0.01716588 -0.08919652  0.00000000       0.005
   0.06866351 -0.05946435  0.00000000       0.005
   0.08582939 -0.02973217  0.00000000       0.005
   0.01716588 -0.08919652  0.00000000       0.005
  -0.06866351 -0.05946435  0.00000000       0.005
  -0.05149763 -0.00991072  0.00000000       0.005
  -0.01716588 -0.04955362  0.00000000       0.005
   0.03433176 -0.03964290  0.00000000       0.005
   0.05149763 -0.00991072  0.00000000       0.005
   0.01716588 -0.04955362  0.00000000       0.005
  -0.03433176 -0.03964290  0.00000000       0.005
  -0.01716588  0.00991072  0.00000000       0.005
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   0.37500000 -0.45833333  0.00000000       0.005
  -0.08333333 -0.37500000  0.00000000       0.005
  -0.37500000  0.37500000  0.00000000       0.005
  -0.37500000  0.00000000  0.00000000       0.005
   0.00000000 -0.37500000  0.00000000       0.005
   0.45833333  0.45833333  0.00000000       0.005
  -0.45833333 -0.08333333  0.00000000       0.005
   0.08333333  0.45833333  0.00000000       0.005
  -0.45833333  0.45833333  0.00000000       0.005
  -0.45833333  0.00000000  0.00000000       0.005
   0.00000000 -0.45833333  0.00000000       0.005

 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.66666667  0.33333333  0.00000000
   0.99843935  0.00525827  0.50000000
   0.33177269  0.67192494  0.50000000

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.21364801  0.70069999  0.00000000
   2.41712615  0.01105341  3.40000000
  -0.01016984  1.41245342  3.40000000



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


 k-point     1 :   0.0417 0.0417 0.0000  plane waves:     957
 k-point     2 :  -0.0417 0.0833 0.0000  plane waves:     957
 k-point     3 :  -0.0833 0.0417 0.0000  plane waves:     957
 k-point     4 :   0.1250 0.0417 0.0000  plane waves:     949
 k-point     5 :  -0.0417 0.1667 0.0000  plane waves:     949
 k-point     6 :  -0.1667 0.1250 0.0000  plane waves:     949
 k-point     7 :  -0.1250 0.1667 0.0000  plane waves:     949
 k-point     8 :   0.0417 0.1250 0.0000  plane waves:     949
 k-point     9 :   0.1667-0.0417 0.0000  plane waves:     949
 k-point    10 :   0.2083 0.0417 0.0000  plane waves:     951
 k-point    11 :  -0.0417 0.2500 0.0000  plane waves:     951
 k-point    12 :  -0.2500 0.2083 0.0000  plane waves:     951
 k-point    13 :  -0.2083 0.2500 0.0000  plane waves:     951
 k-point    14 :   0.0417 0.2083 0.0000  plane waves:     951
 k-point    15 :   0.2500-0.0417 0.0000  plane waves:     951
 k-point    16 :   0.2917 0.0417 0.0000  plane waves:     941
 k-point    17 :  -0.0417 0.3333 0.0000  plane waves:     941
 k-point    18 :  -0.3333 0.2917 0.0000  plane waves:     941
 k-point    19 :  -0.2917 0.3333 0.0000  plane waves:     941
 k-point    20 :   0.0417 0.2917 0.0000  plane waves:     941
 k-point    21 :   0.3333-0.0417 0.0000  plane waves:     941
 k-point    22 :   0.3750 0.0417 0.0000  plane waves:     937
 k-point    23 :  -0.0417 0.4167 0.0000  plane waves:     937
 k-point    24 :  -0.4167 0.3750 0.0000  plane waves:     937
 k-point    25 :  -0.3750 0.4167 0.0000  plane waves:     937
 k-point    26 :   0.0417 0.3750 0.0000  plane waves:     937
 k-point    27 :   0.4167-0.0417 0.0000  plane waves:     937
 k-point    28 :   0.4583 0.0417 0.0000  plane waves:     915
 k-point    29 :  -0.0417 0.5000 0.0000  plane waves:     915
 k-point    30 :   0.5000 0.4583 0.0000  plane waves:     915
 k-point    31 :  -0.4583 0.5000 0.0000  plane waves:     915
 k-point    32 :   0.0417 0.4583 0.0000  plane waves:     915
 k-point    33 :   0.5000-0.0417 0.0000  plane waves:     915
 k-point    34 :  -0.4583 0.0417 0.0000  plane waves:     925
 k-point    35 :  -0.0417-0.4167 0.0000  plane waves:     925
 k-point    36 :   0.4167-0.4583 0.0000  plane waves:     925
 k-point    37 :   0.4583-0.4167 0.0000  plane waves:     925
 k-point    38 :   0.0417-0.4583 0.0000  plane waves:     925
 k-point    39 :  -0.4167-0.0417 0.0000  plane waves:     925
 k-point    40 :  -0.3750 0.0417 0.0000  plane waves:     940
 k-point    41 :  -0.0417-0.3333 0.0000  plane waves:     940
 k-point    42 :   0.3333-0.3750 0.0000  plane waves:     940
 k-point    43 :   0.3750-0.3333 0.0000  plane waves:     940
 k-point    44 :   0.0417-0.3750 0.0000  plane waves:     940
 k-point    45 :  -0.3333-0.0417 0.0000  plane waves:     940
 k-point    46 :  -0.2917 0.0417 0.0000  plane waves:     946
 k-point    47 :  -0.0417-0.2500 0.0000  plane waves:     946
 k-point    48 :   0.2500-0.2917 0.0000  plane waves:     946
 k-point    49 :   0.2917-0.2500 0.0000  plane waves:     946
 k-point    50 :   0.0417-0.2917 0.0000  plane waves:     946
 k-point    51 :  -0.2500-0.0417 0.0000  plane waves:     946
 k-point    52 :  -0.2083 0.0417 0.0000  plane waves:     949
 k-point    53 :  -0.0417-0.1667 0.0000  plane waves:     949
 k-point    54 :   0.1667-0.2083 0.0000  plane waves:     949
 k-point    55 :   0.2083-0.1667 0.0000  plane waves:     949
 k-point    56 :   0.0417-0.2083 0.0000  plane waves:     949
 k-point    57 :  -0.1667-0.0417 0.0000  plane waves:     949
 k-point    58 :  -0.1250 0.0417 0.0000  plane waves:     956
 k-point    59 :  -0.0417-0.0833 0.0000  plane waves:     956
 k-point    60 :   0.0833-0.1250 0.0000  plane waves:     956
 k-point    61 :   0.1250-0.0833 0.0000  plane waves:     956
 k-point    62 :   0.0417-0.1250 0.0000  plane waves:     956
 k-point    63 :  -0.0833-0.0417 0.0000  plane waves:     956
 k-point    64 :  -0.0417 0.0417 0.0000  plane waves:     953
 k-point    65 :  -0.0417 0.0000 0.0000  plane waves:     953
 k-point    66 :   0.0000-0.0417 0.0000  plane waves:     953
 k-point    67 :   0.1250 0.1250 0.0000  plane waves:     953
 k-point    68 :  -0.1250 0.2500 0.0000  plane waves:     953
 k-point    69 :  -0.2500 0.1250 0.0000  plane waves:     953
 k-point    70 :   0.2083 0.1250 0.0000  plane waves:     945
 k-point    71 :  -0.1250 0.3333 0.0000  plane waves:     945
 k-point    72 :  -0.3333 0.2083 0.0000  plane waves:     945
 k-point    73 :  -0.2083 0.3333 0.0000  plane waves:     945
 k-point    74 :   0.1250 0.2083 0.0000  plane waves:     945
 k-point    75 :   0.3333-0.1250 0.0000  plane waves:     945
 k-point    76 :   0.2917 0.1250 0.0000  plane waves:     932
 k-point    77 :  -0.1250 0.4167 0.0000  plane waves:     932
 k-point    78 :  -0.4167 0.2917 0.0000  plane waves:     932
 k-point    79 :  -0.2917 0.4167 0.0000  plane waves:     932
 k-point    80 :   0.1250 0.2917 0.0000  plane waves:     932
 k-point    81 :   0.4167-0.1250 0.0000  plane waves:     932
 k-point    82 :   0.3750 0.1250 0.0000  plane waves:     927
 k-point    83 :  -0.1250 0.5000 0.0000  plane waves:     927
 k-point    84 :   0.5000 0.3750 0.0000  plane waves:     927
 k-point    85 :  -0.3750 0.5000 0.0000  plane waves:     927
 k-point    86 :   0.1250 0.3750 0.0000  plane waves:     927
 k-point    87 :   0.5000-0.1250 0.0000  plane waves:     927
 k-point    88 :   0.4583 0.1250 0.0000  plane waves:     927
 k-point    89 :  -0.1250-0.4167 0.0000  plane waves:     927
 k-point    90 :   0.4167 0.4583 0.0000  plane waves:     927
 k-point    91 :  -0.4583-0.4167 0.0000  plane waves:     927
 k-point    92 :   0.1250 0.4583 0.0000  plane waves:     927
 k-point    93 :  -0.4167-0.1250 0.0000  plane waves:     927
 k-point    94 :  -0.4583 0.1250 0.0000  plane waves:     926
 k-point    95 :  -0.1250-0.3333 0.0000  plane waves:     926
 k-point    96 :   0.3333-0.4583 0.0000  plane waves:     926
 k-point    97 :   0.4583-0.3333 0.0000  plane waves:     926
 k-point    98 :   0.1250-0.4583 0.0000  plane waves:     926
 k-point    99 :  -0.3333-0.1250 0.0000  plane waves:     926
 k-point   100 :  -0.3750 0.1250 0.0000  plane waves:     932
 k-point   101 :  -0.1250-0.2500 0.0000  plane waves:     932
 k-point   102 :   0.2500-0.3750 0.0000  plane waves:     932
 k-point   103 :   0.3750-0.2500 0.0000  plane waves:     932
 k-point   104 :   0.1250-0.3750 0.0000  plane waves:     932
 k-point   105 :  -0.2500-0.1250 0.0000  plane waves:     932
 k-point   106 :  -0.2917 0.1250 0.0000  plane waves:     947
 k-point   107 :  -0.1250-0.1667 0.0000  plane waves:     947
 k-point   108 :   0.1667-0.2917 0.0000  plane waves:     947
 k-point   109 :   0.2917-0.1667 0.0000  plane waves:     947
 k-point   110 :   0.1250-0.2917 0.0000  plane waves:     947
 k-point   111 :  -0.1667-0.1250 0.0000  plane waves:     947
 k-point   112 :  -0.2083 0.1250 0.0000  plane waves:     957
 k-point   113 :  -0.1250-0.0833 0.0000  plane waves:     957
 k-point   114 :   0.0833-0.2083 0.0000  plane waves:     957
 k-point   115 :   0.2083-0.0833 0.0000  plane waves:     957
 k-point   116 :   0.1250-0.2083 0.0000  plane waves:     957
 k-point   117 :  -0.0833-0.1250 0.0000  plane waves:     957
 k-point   118 :  -0.1250 0.1250 0.0000  plane waves:     950
 k-point   119 :  -0.1250 0.0000 0.0000  plane waves:     950
 k-point   120 :   0.0000-0.1250 0.0000  plane waves:     950
 k-point   121 :   0.2083 0.2083 0.0000  plane waves:     927
 k-point   122 :  -0.2083 0.4167 0.0000  plane waves:     927
 k-point   123 :  -0.4167 0.2083 0.0000  plane waves:     927
 k-point   124 :   0.2917 0.2083 0.0000  plane waves:     918
 k-point   125 :  -0.2083 0.5000 0.0000  plane waves:     918
 k-point   126 :   0.5000 0.2917 0.0000  plane waves:     918
 k-point   127 :  -0.2917 0.5000 0.0000  plane waves:     918
 k-point   128 :   0.2083 0.2917 0.0000  plane waves:     918
 k-point   129 :   0.5000-0.2083 0.0000  plane waves:     918
 k-point   130 :   0.3750 0.2083 0.0000  plane waves:     922
 k-point   131 :  -0.2083-0.4167 0.0000  plane waves:     922
 k-point   132 :   0.4167 0.3750 0.0000  plane waves:     922
 k-point   133 :  -0.3750-0.4167 0.0000  plane waves:     922
 k-point   134 :   0.2083 0.3750 0.0000  plane waves:     922
 k-point   135 :  -0.4167-0.2083 0.0000  plane waves:     922
 k-point   136 :   0.4583 0.2083 0.0000  plane waves:     920
 k-point   137 :  -0.2083-0.3333 0.0000  plane waves:     920
 k-point   138 :   0.3333 0.4583 0.0000  plane waves:     920
 k-point   139 :  -0.4583-0.3333 0.0000  plane waves:     920
 k-point   140 :   0.2083 0.4583 0.0000  plane waves:     920
 k-point   141 :  -0.3333-0.2083 0.0000  plane waves:     920
 k-point   142 :  -0.4583 0.2083 0.0000  plane waves:     924
 k-point   143 :  -0.2083-0.2500 0.0000  plane waves:     924
 k-point   144 :   0.2500-0.4583 0.0000  plane waves:     924
 k-point   145 :   0.4583-0.2500 0.0000  plane waves:     924
 k-point   146 :   0.2083-0.4583 0.0000  plane waves:     924
 k-point   147 :  -0.2500-0.2083 0.0000  plane waves:     924
 k-point   148 :  -0.3750 0.2083 0.0000  plane waves:     929
 k-point   149 :  -0.2083-0.1667 0.0000  plane waves:     929
 k-point   150 :   0.1667-0.3750 0.0000  plane waves:     929
 k-point   151 :   0.3750-0.1667 0.0000  plane waves:     929
 k-point   152 :   0.2083-0.3750 0.0000  plane waves:     929
 k-point   153 :  -0.1667-0.2083 0.0000  plane waves:     929
 k-point   154 :  -0.2917 0.2083 0.0000  plane waves:     941
 k-point   155 :  -0.2083-0.0833 0.0000  plane waves:     941
 k-point   156 :   0.0833-0.2917 0.0000  plane waves:     941
 k-point   157 :   0.2917-0.0833 0.0000  plane waves:     941
 k-point   158 :   0.2083-0.2917 0.0000  plane waves:     941
 k-point   159 :  -0.0833-0.2083 0.0000  plane waves:     941
 k-point   160 :  -0.2083 0.2083 0.0000  plane waves:     948
 k-point   161 :  -0.2083 0.0000 0.0000  plane waves:     948
 k-point   162 :   0.0000-0.2083 0.0000  plane waves:     948
 k-point   163 :   0.2917 0.2917 0.0000  plane waves:     926
 k-point   164 :  -0.2917-0.4167 0.0000  plane waves:     926
 k-point   165 :   0.4167 0.2917 0.0000  plane waves:     926
 k-point   166 :   0.3750 0.2917 0.0000  plane waves:     928
 k-point   167 :  -0.2917-0.3333 0.0000  plane waves:     928
 k-point   168 :   0.3333 0.3750 0.0000  plane waves:     928
 k-point   169 :  -0.3750-0.3333 0.0000  plane waves:     928
 k-point   170 :   0.2917 0.3750 0.0000  plane waves:     928
 k-point   171 :  -0.3333-0.2917 0.0000  plane waves:     928
 k-point   172 :   0.4583 0.2917 0.0000  plane waves:     924
 k-point   173 :  -0.2917-0.2500 0.0000  plane waves:     924
 k-point   174 :   0.2500 0.4583 0.0000  plane waves:     924
 k-point   175 :  -0.4583-0.2500 0.0000  plane waves:     924
 k-point   176 :   0.2917 0.4583 0.0000  plane waves:     924
 k-point   177 :  -0.2500-0.2917 0.0000  plane waves:     924
 k-point   178 :  -0.4583 0.2917 0.0000  plane waves:     924
 k-point   179 :  -0.2917-0.1667 0.0000  plane waves:     924
 k-point   180 :   0.1667-0.4583 0.0000  plane waves:     924
 k-point   181 :   0.4583-0.1667 0.0000  plane waves:     924
 k-point   182 :   0.2917-0.4583 0.0000  plane waves:     924
 k-point   183 :  -0.1667-0.2917 0.0000  plane waves:     924
 k-point   184 :  -0.3750 0.2917 0.0000  plane waves:     939
 k-point   185 :  -0.2917-0.0833 0.0000  plane waves:     939
 k-point   186 :   0.0833-0.3750 0.0000  plane waves:     939
 k-point   187 :   0.3750-0.0833 0.0000  plane waves:     939
 k-point   188 :   0.2917-0.3750 0.0000  plane waves:     939
 k-point   189 :  -0.0833-0.2917 0.0000  plane waves:     939
 k-point   190 :  -0.2917 0.2917 0.0000  plane waves:     946
 k-point   191 :  -0.2917 0.0000 0.0000  plane waves:     946
 k-point   192 :   0.0000-0.2917 0.0000  plane waves:     946
 k-point   193 :   0.3750 0.3750 0.0000  plane waves:     922
 k-point   194 :  -0.3750-0.2500 0.0000  plane waves:     922
 k-point   195 :   0.2500 0.3750 0.0000  plane waves:     922
 k-point   196 :   0.4583 0.3750 0.0000  plane waves:     923
 k-point   197 :  -0.3750-0.1667 0.0000  plane waves:     923
 k-point   198 :   0.1667 0.4583 0.0000  plane waves:     923
 k-point   199 :  -0.4583-0.1667 0.0000  plane waves:     923
 k-point   200 :   0.3750 0.4583 0.0000  plane waves:     923
 k-point   201 :  -0.1667-0.3750 0.0000  plane waves:     923
 k-point   202 :  -0.4583 0.3750 0.0000  plane waves:     931
 k-point   203 :  -0.3750-0.0833 0.0000  plane waves:     931
 k-point   204 :   0.0833-0.4583 0.0000  plane waves:     931
 k-point   205 :   0.4583-0.0833 0.0000  plane waves:     931
 k-point   206 :   0.3750-0.4583 0.0000  plane waves:     931
 k-point   207 :  -0.0833-0.3750 0.0000  plane waves:     931
 k-point   208 :  -0.3750 0.3750 0.0000  plane waves:     942
 k-point   209 :  -0.3750 0.0000 0.0000  plane waves:     942
 k-point   210 :   0.0000-0.3750 0.0000  plane waves:     942
 k-point   211 :   0.4583 0.4583 0.0000  plane waves:     926
 k-point   212 :  -0.4583-0.0833 0.0000  plane waves:     926
 k-point   213 :   0.0833 0.4583 0.0000  plane waves:     926
 k-point   214 :  -0.4583 0.4583 0.0000  plane waves:     922
 k-point   215 :  -0.4583 0.0000 0.0000  plane waves:     922
 k-point   216 :   0.0000-0.4583 0.0000  plane waves:     922

 maximum and minimum number of plane-waves per node :       251      204

 maximum number of plane-waves:       957
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=   12
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -12


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    36166. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3416. kBytes
   fftplans                                :        391. kBytes
   grid                                    :        573. kBytes
   one-center                              :          3. kBytes
   wavefun                                 :       1783. kBytes

     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 25
  (NGX  = 36   NGY  = 36   NGZ  =108)
  gives a total of   2025 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      16.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          367 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.543
 Maximum number of real-space cells   4x   4x   2
 Maximum number of reciprocal cells   2x   2x   5

    FEWALD:  cpu time      0.0006: real time      0.0006


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




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


    POTLOK:  cpu time      0.0037: real time      0.0037
    SETDIJ:  cpu time      0.0007: real time      0.0007
     EDDAV:  cpu time      0.3603: real time      0.3617
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.3654: real time      0.3669

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.3564346E+02  (-0.9200968E+03)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -157.19823020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.40811301
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00117597
  eigenvalues    EBANDS =       -35.18622039
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        35.64346183 eV

  energy without entropy =       35.64463780  energy(sigma->0) =       35.64404981


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




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


     EDDAV:  cpu time      0.5796: real time      0.5819
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5799: real time      0.5823

 eigenvalue-minimisations  :  7920
 total energy-change (2. order) :-0.7387556E+02  (-0.7197294E+02)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -157.19823020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.40811301
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.06295361
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -38.23209542 eV

  energy without entropy =      -38.23209542  energy(sigma->0) =      -38.23209542


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




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


     EDDAV:  cpu time      0.5034: real time      0.5054
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5037: real time      0.5057

 eigenvalue-minimisations  :  6756
 total energy-change (2. order) :-0.1237414E+01  (-0.1237414E+01)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -157.19823020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.40811301
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.30036743
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.46950925 eV

  energy without entropy =      -39.46950925  energy(sigma->0) =      -39.46950925


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




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


     EDDAV:  cpu time      0.6865: real time      0.6894
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6869: real time      0.6897

 eigenvalue-minimisations  :  8880
 total energy-change (2. order) :-0.5738108E-02  (-0.5738108E-02)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -157.19823020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.40811301
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.30610554
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.47524735 eV

  energy without entropy =      -39.47524735  energy(sigma->0) =      -39.47524735


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




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


     EDDAV:  cpu time      0.5400: real time      0.5421
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0149: real time      0.0150
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.5554: real time      0.5576

 eigenvalue-minimisations  :  7212
 total energy-change (2. order) :-0.3215570E-05  (-0.3215857E-05)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4450363 magnetization 

 Broyden mixing:
  rms(total) = 0.94822E+00    rms(broyden)= 0.94811E+00
  rms(prec ) = 0.14079E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -157.19823020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.40811301
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.30610876
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.47525057 eV

  energy without entropy =      -39.47525057  energy(sigma->0) =      -39.47525057


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0007: real time      0.0007
     EDDAV:  cpu time      0.5212: real time      0.5224
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0148: real time      0.0148
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.5405: real time      0.5418

 eigenvalue-minimisations  :  7008
 total energy-change (2. order) : 0.2111557E+01  (-0.2218056E+00)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4229692 magnetization 

 Broyden mixing:
  rms(total) = 0.55744E+00    rms(broyden)= 0.55743E+00
  rms(prec ) = 0.77096E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1697
  2.1697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -175.24044488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.48720252
  PAW double counting   =       825.47614257     -828.08589163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -90.89930049
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.36369330 eV

  energy without entropy =      -37.36369330  energy(sigma->0) =      -37.36369330


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




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


    POTLOK:  cpu time      0.0032: real time      0.0032
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.5331: real time      0.5353
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0148: real time      0.0149
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.5522: real time      0.5545

 eigenvalue-minimisations  :  7128
 total energy-change (2. order) : 0.6787305E+00  (-0.2444836E+00)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3999307 magnetization 

 Broyden mixing:
  rms(total) = 0.15132E+00    rms(broyden)= 0.15128E+00
  rms(prec ) = 0.16078E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1616
  2.0527  2.2706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.97270458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.77423304
  PAW double counting   =      1566.54513187    -1569.43224086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -70.49798093
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.68496284 eV

  energy without entropy =      -36.68496284  energy(sigma->0) =      -36.68496284


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




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


    POTLOK:  cpu time      0.0032: real time      0.0032
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.4490: real time      0.4509
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0152: real time      0.0153
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4686: real time      0.4705

 eigenvalue-minimisations  :  6108
 total energy-change (2. order) :-0.6206673E-02  (-0.2756462E-02)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4004818 magnetization 

 Broyden mixing:
  rms(total) = 0.88763E-02    rms(broyden)= 0.88616E-02
  rms(prec ) = 0.14423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7643
  0.9438  2.3636  1.9855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.43922404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.75477212
  PAW double counting   =      1792.46526017    -1795.25664448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -71.11393190
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69116951 eV

  energy without entropy =      -36.69116951  energy(sigma->0) =      -36.69116951


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




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


    POTLOK:  cpu time      0.0032: real time      0.0032
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.7527: real time      0.7559
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0148: real time      0.0148
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.7719: real time      0.7751

 eigenvalue-minimisations  :  9456
 total energy-change (2. order) :-0.2512909E-03  (-0.5375317E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4002731 magnetization 

 Broyden mixing:
  rms(total) = 0.54906E-02    rms(broyden)= 0.54895E-02
  rms(prec ) = 0.76639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0695
  0.9559  2.6722  2.6722  1.9776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.73621580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.77493778
  PAW double counting   =      1805.13689002    -1807.92849623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -70.83713519
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69142080 eV

  energy without entropy =      -36.69142080  energy(sigma->0) =      -36.69142080


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




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


    POTLOK:  cpu time      0.0032: real time      0.0032
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.5339: real time      0.5359
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0147: real time      0.0148
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.5529: real time      0.5550

 eigenvalue-minimisations  :  7104
 total energy-change (2. order) :-0.2661198E-03  (-0.2663083E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4002134 magnetization 

 Broyden mixing:
  rms(total) = 0.21671E-02    rms(broyden)= 0.21670E-02
  rms(prec ) = 0.23701E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8434
  2.8400  2.3796  1.9221  1.0378  1.0378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.90878819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.78769881
  PAW double counting   =      1798.00957238    -1800.80015336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -70.67861518
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69168692 eV

  energy without entropy =      -36.69168692  energy(sigma->0) =      -36.69168692


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.7069: real time      0.7095
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0148: real time      0.0149
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.7261: real time      0.7288

 eigenvalue-minimisations  :  9096
 total energy-change (2. order) :-0.4859040E-05  (-0.8433101E-06)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4002329 magnetization 

 Broyden mixing:
  rms(total) = 0.36973E-03    rms(broyden)= 0.36971E-03
  rms(prec ) = 0.45609E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8419
  2.8815  2.5207  1.9389  1.6470  1.0317  1.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.90548082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.78776869
  PAW double counting   =      1801.58574868    -1804.37477283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -70.68355412
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69169178 eV

  energy without entropy =      -36.69169178  energy(sigma->0) =      -36.69169178


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




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


    POTLOK:  cpu time      0.0032: real time      0.0032
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.5178: real time      0.5196
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5220: real time      0.5239

 eigenvalue-minimisations  :  6876
 total energy-change (2. order) :-0.7592598E-06  (-0.6002773E-07)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4002329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88132522
  Ewald energy   TEWEN  =      -449.57829986
  -Hartree energ DENC   =      -195.91203255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.78808194
  PAW double counting   =      1800.60118968    -1803.39051670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -70.67701353
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69169254 eV

  energy without entropy =      -36.69169254  energy(sigma->0) =      -36.69169254


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -50.4659       2 -50.4126       3 -50.4659       4 -50.4126



 E-fermi :   4.6983     XC(G=0): -10.2979     alpha+bet :-11.5543

 val. band max:        4.4793187415   @ k =   0.2917   0.3750   0.0000
 cond. band min:       5.3537122441   @ k =   0.3750   0.2917   0.0000
 fundamental gap:      0.8743935026
 Fermi energy:         4.6983280463

 k-point     1 :       0.0417    0.0417    0.0000
  band No.  band energies     occupation 
      1     -15.0075      2.00000
      2     -14.7445      2.00000
      3      -3.7482      2.00000
      4      -1.9525      2.00000
      5       1.3977      2.00000
      6       1.4154      2.00000
      7       1.6121      2.00000
      8       1.6283      2.00000
      9       9.0226      0.00000
     10      13.5946      0.00000
     11      13.6584      0.00000
     12      14.0523      0.00000

 k-point     2 :      -0.0417    0.0833    0.0000
  band No.  band energies     occupation 
      1     -15.0075      2.00000
      2     -14.7445      2.00000
      3      -3.7482      2.00000
      4      -1.9525      2.00000
      5       1.3973      2.00000
      6       1.4158      2.00000
      7       1.6123      2.00000
      8       1.6281      2.00000
      9       9.0226      0.00000
     10      13.5936      0.00000
     11      13.6594      0.00000
     12      14.0579      0.00000

 k-point     3 :      -0.0833    0.0417    0.0000
  band No.  band energies     occupation 
      1     -15.0075      2.00000
      2     -14.7445      2.00000
      3      -3.7482      2.00000
      4      -1.9525      2.00000
      5       1.3971      2.00000
      6       1.4160      2.00000
      7       1.6125      2.00000
      8       1.6279      2.00000
      9       9.0226      0.00000
     10      13.5932      0.00000
     11      13.6598      0.00000
     12      14.0490      0.00000

 k-point     4 :       0.1250    0.0417    0.0000
  band No.  band energies     occupation 
      1     -14.5830      2.00000
      2     -14.3270      2.00000
      3      -3.2301      2.00000
      4      -1.4655      2.00000
      5      -0.0284      2.00000
      6       0.0137      2.00000
      7       0.8227      2.00000
      8       0.8518      2.00000
      9       9.5429      0.00000
     10      13.6898      0.00000
     11      13.8267      0.00000
     12      14.9022      0.00000

 k-point     5 :      -0.0417    0.1667    0.0000
  band No.  band energies     occupation 
      1     -14.5830      2.00000
      2     -14.3270      2.00000
      3      -3.2301      2.00000
      4      -1.4655      2.00000
      5      -0.0286      2.00000
      6       0.0138      2.00000
      7       0.8227      2.00000
      8       0.8518      2.00000
      9       9.5429      0.00000
     10      13.6893      0.00000
     11      13.8271      0.00000
     12      14.9003      0.00000

 k-point     6 :      -0.1667    0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.5830      2.00000
      2     -14.3270      2.00000
      3      -3.2301      2.00000
      4      -1.4655      2.00000
      5      -0.0288      2.00000
      6       0.0140      2.00000
      7       0.8228      2.00000
      8       0.8517      2.00000
      9       9.5429      0.00000
     10      13.6891      0.00000
     11      13.8274      0.00000
     12      14.8987      0.00000

 k-point     7 :      -0.1250    0.1667    0.0000
  band No.  band energies     occupation 
      1     -14.5830      2.00000
      2     -14.3270      2.00000
      3      -3.2301      2.00000
      4      -1.4655      2.00000
      5      -0.0287      2.00000
      6       0.0139      2.00000
      7       0.8228      2.00000
      8       0.8517      2.00000
      9       9.5429      0.00000
     10      13.6893      0.00000
     11      13.8272      0.00000
     12      14.8998      0.00000

 k-point     8 :       0.0417    0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.5830      2.00000
      2     -14.3270      2.00000
      3      -3.2301      2.00000
      4      -1.4655      2.00000
      5      -0.0284      2.00000
      6       0.0136      2.00000
      7       0.8227      2.00000
      8       0.8518      2.00000
      9       9.5429      0.00000
     10      13.6898      0.00000
     11      13.8266      0.00000
     12      14.9027      0.00000

 k-point     9 :       0.1667   -0.0417    0.0000
  band No.  band energies     occupation 
      1     -14.5830      2.00000
      2     -14.3270      2.00000
      3      -3.2301      2.00000
      4      -1.4655      2.00000
      5      -0.0287      2.00000
      6       0.0139      2.00000
      7       0.8227      2.00000
      8       0.8518      2.00000
      9       9.5429      0.00000
     10      13.6892      0.00000
     11      13.8273      0.00000
     12      14.8992      0.00000

 k-point    10 :       0.2083    0.0417    0.0000
  band No.  band energies     occupation 
      1     -13.8240      2.00000
      2     -13.5802      2.00000
      3      -2.3106      2.00000
      4      -2.0792      2.00000
      5      -2.0050      2.00000
      6      -0.6081      2.00000
      7      -0.1300      2.00000
      8      -0.0908      2.00000
      9      10.4789      0.00000
     10      12.7197      0.00000
     11      13.2201      0.00000
     12      13.4999      0.00000

 k-point    11 :      -0.0417    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.8240      2.00000
      2     -13.5802      2.00000
      3      -2.3106      2.00000
      4      -2.0793      2.00000
      5      -2.0050      2.00000
      6      -0.6081      2.00000
      7      -0.1300      2.00000
      8      -0.0908      2.00000
      9      10.4789      0.00000
     10      12.7178      0.00000
     11      13.2218      0.00000
     12      13.4995      0.00000

 k-point    12 :      -0.2500    0.2083    0.0000
  band No.  band energies     occupation 
      1     -13.8240      2.00000
      2     -13.5802      2.00000
      3      -2.3105      2.00000
      4      -2.0793      2.00000
      5      -2.0049      2.00000
      6      -0.6083      2.00000
      7      -0.1300      2.00000
      8      -0.0908      2.00000
      9      10.4788      0.00000
     10      12.7167      0.00000
     11      13.2241      0.00000
     12      13.4999      0.00000

 k-point    13 :      -0.2083    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.8240      2.00000
      2     -13.5802      2.00000
      3      -2.3105      2.00000
      4      -2.0793      2.00000
      5      -2.0049      2.00000
      6      -0.6083      2.00000
      7      -0.1300      2.00000
      8      -0.0908      2.00000
      9      10.4788      0.00000
     10      12.7176      0.00000
     11      13.2231      0.00000
     12      13.5000      0.00000

 k-point    14 :       0.0417    0.2083    0.0000
  band No.  band energies     occupation 
      1     -13.8240      2.00000
      2     -13.5802      2.00000
      3      -2.3107      2.00000
      4      -2.0792      2.00000
      5      -2.0051      2.00000
      6      -0.6080      2.00000
      7      -0.1300      2.00000
      8      -0.0908      2.00000
      9      10.4789      0.00000
     10      12.7197      0.00000
     11      13.2197      0.00000
     12      13.4997      0.00000

 k-point    15 :       0.2500   -0.0417    0.0000
  band No.  band energies     occupation 
      1     -13.8240      2.00000
      2     -13.5802      2.00000
      3      -2.3106      2.00000
      4      -2.0793      2.00000
      5      -2.0049      2.00000
      6      -0.6082      2.00000
      7      -0.1300      2.00000
      8      -0.0908      2.00000
      9      10.4789      0.00000
     10      12.7169      0.00000
     11      13.2232      0.00000
     12      13.4996      0.00000

 k-point    16 :       0.2917    0.0417    0.0000
  band No.  band energies     occupation 
      1     -12.7403      2.00000
      2     -12.5140      2.00000
      3      -4.3361      2.00000
      4      -4.2304      2.00000
      5      -1.0215      2.00000
      6      -0.9595      2.00000
      7      -0.9149      2.00000
      8       0.5694      2.00000
      9      10.1990      0.00000
     10      10.9605      0.00000
     11      11.8100      0.00000
     12      13.1784      0.00000

 k-point    17 :      -0.0417    0.3333    0.0000
  band No.  band energies     occupation 
      1     -12.7403      2.00000
      2     -12.5140      2.00000
      3      -4.3362      2.00000
      4      -4.2303      2.00000
      5      -1.0216      2.00000
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      7      -0.9149      2.00000
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      9      10.1972      0.00000
     10      10.9621      0.00000
     11      11.8101      0.00000
     12      13.1777      0.00000

 k-point    18 :      -0.3333    0.2917    0.0000
  band No.  band energies     occupation 
      1     -12.7403      2.00000
      2     -12.5140      2.00000
      3      -4.3362      2.00000
      4      -4.2303      2.00000
      5      -1.0211      2.00000
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      7      -0.9149      2.00000
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      9      10.1985      0.00000
     10      10.9622      0.00000
     11      11.8099      0.00000
     12      13.1789      0.00000

 k-point    19 :      -0.2917    0.3333    0.0000
  band No.  band energies     occupation 
      1     -12.7403      2.00000
      2     -12.5140      2.00000
      3      -4.3362      2.00000
      4      -4.2303      2.00000
      5      -1.0211      2.00000
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      7      -0.9149      2.00000
      8       0.5688      2.00000
      9      10.1991      0.00000
     10      10.9615      0.00000
     11      11.8099      0.00000
     12      13.1790      0.00000

 k-point    20 :       0.0417    0.2917    0.0000
  band No.  band energies     occupation 
      1     -12.7403      2.00000
      2     -12.5139      2.00000
      3      -4.3361      2.00000
      4      -4.2304      2.00000
      5      -1.0216      2.00000
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      7      -0.9149      2.00000
      8       0.5696      2.00000
      9      10.1984      0.00000
     10      10.9607      0.00000
     11      11.8101      0.00000
     12      13.1780      0.00000

 k-point    21 :       0.3333   -0.0417    0.0000
  band No.  band energies     occupation 
      1     -12.7403      2.00000
      2     -12.5140      2.00000
      3      -4.3362      2.00000
      4      -4.2303      2.00000
      5      -1.0214      2.00000
      6      -0.9595      2.00000
      7      -0.9149      2.00000
      8       0.5693      2.00000
      9      10.1972      0.00000
     10      10.9626      0.00000
     11      11.8101      0.00000
     12      13.1780      0.00000

 k-point    22 :       0.3750    0.0417    0.0000
  band No.  band energies     occupation 
      1     -11.3532      2.00000
      2     -11.1492      2.00000
      3      -6.5486      2.00000
      4      -6.4140      2.00000
      5      -1.5309      2.00000
      6      -1.4836      2.00000
      7       0.5462      2.00000
      8       1.9036      2.00000
      9       7.8108      0.00000
     10       8.7355      0.00000
     11      12.8653      0.00000
     12      13.1518      0.00000

 k-point    23 :      -0.0417    0.4167    0.0000
  band No.  band energies     occupation 
      1     -11.3533      2.00000
      2     -11.1492      2.00000
      3      -6.5486      2.00000
      4      -6.4139      2.00000
      5      -1.5309      2.00000
      6      -1.4836      2.00000
      7       0.5455      2.00000
      8       1.9046      2.00000
      9       7.8078      0.00000
     10       8.7378      0.00000
     11      12.8658      0.00000
     12      13.1510      0.00000

 k-point    24 :      -0.4167    0.3750    0.0000
  band No.  band energies     occupation 
      1     -11.3532      2.00000
      2     -11.1493      2.00000
      3      -6.5486      2.00000
      4      -6.4139      2.00000
      5      -1.5309      2.00000
      6      -1.4836      2.00000
      7       0.5477      2.00000
      8       1.9010      2.00000
      9       7.8143      0.00000
     10       8.7339      0.00000
     11      12.8645      0.00000
     12      13.1529      0.00000

 k-point    25 :      -0.3750    0.4167    0.0000
  band No.  band energies     occupation 
      1     -11.3532      2.00000
      2     -11.1493      2.00000
      3      -6.5486      2.00000
      4      -6.4139      2.00000
      5      -1.5309      2.00000
      6      -1.4836      2.00000
      7       0.5477      2.00000
      8       1.9010      2.00000
      9       7.8147      0.00000
     10       8.7334      0.00000
     11      12.8644      0.00000
     12      13.1530      0.00000

 k-point    26 :       0.0417    0.3750    0.0000
  band No.  band energies     occupation 
      1     -11.3533      2.00000
      2     -11.1492      2.00000
      3      -6.5486      2.00000
      4      -6.4140      2.00000
      5      -1.5309      2.00000
      6      -1.4836      2.00000
      7       0.5455      2.00000
      8       1.9047      2.00000
      9       7.8087      0.00000
     10       8.7368      0.00000
     11      12.8656      0.00000
     12      13.1513      0.00000

 k-point    27 :       0.4167   -0.0417    0.0000
  band No.  band energies     occupation 
      1     -11.3532      2.00000
      2     -11.1492      2.00000
      3      -6.5486      2.00000
      4      -6.4139      2.00000
      5      -1.5309      2.00000
      6      -1.4836      2.00000
      7       0.5462      2.00000
      8       1.9035      2.00000
      9       7.8096      0.00000
     10       8.7369      0.00000
     11      12.8656      0.00000
     12      13.1514      0.00000

 k-point    28 :       0.4583    0.0417    0.0000
  band No.  band energies     occupation 
      1      -9.7802      2.00000
      2      -9.6298      2.00000
      3      -8.4599      2.00000
      4      -8.3324      2.00000
      5      -1.7844      2.00000
      6      -1.7362      2.00000
      7       1.9692      2.00000
      8       2.7014      2.00000
      9       6.4187      0.00000
     10       7.1187      0.00000
     11      12.7534      0.00000
     12      13.1142      0.00000

 k-point    29 :      -0.0417    0.5000    0.0000
  band No.  band energies     occupation 
      1      -9.7805      2.00000
      2      -9.6295      2.00000
      3      -8.4601      2.00000
      4      -8.3322      2.00000
      5      -1.7844      2.00000
      6      -1.7361      2.00000
      7       1.9650      2.00000
      8       2.7076      2.00000
      9       6.4105      0.00000
     10       7.1246      0.00000
     11      12.7533      0.00000
     12      13.1142      0.00000

 k-point    30 :       0.5000    0.4583    0.0000
  band No.  band energies     occupation 
      1      -9.7795      2.00000
      2      -9.6306      2.00000
      3      -8.4595      2.00000
      4      -8.3327      2.00000
      5      -1.7844      2.00000
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      9       6.4358      0.00000
     10       7.1067      0.00000
     11      12.7533      0.00000
     12      13.1143      0.00000

 k-point    31 :      -0.4583    0.5000    0.0000
  band No.  band energies     occupation 
      1      -9.7795      2.00000
      2      -9.6306      2.00000
      3      -8.4595      2.00000
      4      -8.3327      2.00000
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      9       6.4360      0.00000
     10       7.1065      0.00000
     11      12.7533      0.00000
     12      13.1143      0.00000

 k-point    32 :       0.0417    0.4583    0.0000
  band No.  band energies     occupation 
      1      -9.7805      2.00000
      2      -9.6295      2.00000
      3      -8.4601      2.00000
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      9       6.4109      0.00000
     10       7.1242      0.00000
     11      12.7533      0.00000
     12      13.1143      0.00000

 k-point    33 :       0.5000   -0.0417    0.0000
  band No.  band energies     occupation 
      1      -9.7802      2.00000
      2      -9.6298      2.00000
      3      -8.4599      2.00000
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      6      -1.7362      2.00000
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      9       6.4181      0.00000
     10       7.1193      0.00000
     11      12.7534      0.00000
     12      13.1142      0.00000

 k-point    34 :      -0.4583    0.0417    0.0000
  band No.  band energies     occupation 
      1     -10.5647      2.00000
      2     -10.3759      2.00000
      3      -7.5795      2.00000
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      9       6.8972      0.00000
     10       7.7788      0.00000
     11      12.7951      0.00000
     12      13.1412      0.00000

 k-point    35 :      -0.0417   -0.4167    0.0000
  band No.  band energies     occupation 
      1     -10.5648      2.00000
      2     -10.3758      2.00000
      3      -7.5795      2.00000
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      5      -1.6994      2.00000
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      9       6.8941      0.00000
     10       7.7804      0.00000
     11      12.7950      0.00000
     12      13.1412      0.00000

 k-point    36 :       0.4167   -0.4583    0.0000
  band No.  band energies     occupation 
      1     -10.5646      2.00000
      2     -10.3760      2.00000
      3      -7.5795      2.00000
      4      -7.4345      2.00000
      5      -1.6994      2.00000
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      9       6.9068      0.00000
     10       7.7722      0.00000
     11      12.7948      0.00000
     12      13.1415      0.00000

 k-point    37 :       0.4583   -0.4167    0.0000
  band No.  band energies     occupation 
      1     -10.5646      2.00000
      2     -10.3760      2.00000
      3      -7.5795      2.00000
      4      -7.4345      2.00000
      5      -1.6994      2.00000
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      9       6.9064      0.00000
     10       7.7726      0.00000
     11      12.7948      0.00000
     12      13.1415      0.00000

 k-point    38 :       0.0417   -0.4583    0.0000
  band No.  band energies     occupation 
      1     -10.5648      2.00000
      2     -10.3758      2.00000
      3      -7.5795      2.00000
      4      -7.4345      2.00000
      5      -1.6994      2.00000
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      9       6.8934      0.00000
     10       7.7812      0.00000
     11      12.7950      0.00000
     12      13.1412      0.00000

 k-point    39 :      -0.4167   -0.0417    0.0000
  band No.  band energies     occupation 
      1     -10.5647      2.00000
      2     -10.3759      2.00000
      3      -7.5795      2.00000
      4      -7.4345      2.00000
      5      -1.6994      2.00000
      6      -1.6514      2.00000
      7       1.3439      2.00000
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      9       6.8983      0.00000
     10       7.7776      0.00000
     11      12.7950      0.00000
     12      13.1413      0.00000

 k-point    40 :      -0.3750    0.0417    0.0000
  band No.  band energies     occupation 
      1     -12.0825      2.00000
      2     -11.8665      2.00000
      3      -5.4593      2.00000
      4      -5.3384      2.00000
      5      -1.2824      2.00000
      6      -1.2362      2.00000
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      8       1.2381      2.00000
      9       8.9519      0.00000
     10       9.8232      0.00000
     11      12.5766      0.00000
     12      13.0451      0.00000

 k-point    41 :      -0.0417   -0.3333    0.0000
  band No.  band energies     occupation 
      1     -12.0825      2.00000
      2     -11.8665      2.00000
      3      -5.4592      2.00000
      4      -5.3385      2.00000
      5      -1.2824      2.00000
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      9       8.9523      0.00000
     10       9.8221      0.00000
     11      12.5767      0.00000
     12      13.0449      0.00000

 k-point    42 :       0.3333   -0.3750    0.0000
  band No.  band energies     occupation 
      1     -12.0824      2.00000
      2     -11.8666      2.00000
      3      -5.4593      2.00000
      4      -5.3384      2.00000
      5      -1.2824      2.00000
      6      -1.2362      2.00000
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      8       1.2370      2.00000
      9       8.9549      0.00000
     10       9.8212      0.00000
     11      12.5756      0.00000
     12      13.0472      0.00000

 k-point    43 :       0.3750   -0.3333    0.0000
  band No.  band energies     occupation 
      1     -12.0824      2.00000
      2     -11.8666      2.00000
      3      -5.4593      2.00000
      4      -5.3384      2.00000
      5      -1.2824      2.00000
      6      -1.2362      2.00000
      7      -0.2606      2.00000
      8       1.2370      2.00000
      9       8.9545      0.00000
     10       9.8217      0.00000
     11      12.5757      0.00000
     12      13.0470      0.00000

 k-point    44 :       0.0417   -0.3750    0.0000
  band No.  band energies     occupation 
      1     -12.0825      2.00000
      2     -11.8665      2.00000
      3      -5.4593      2.00000
      4      -5.3384      2.00000
      5      -1.2824      2.00000
      6      -1.2362      2.00000
      7      -0.2617      2.00000
      8       1.2387      2.00000
      9       8.9513      0.00000
     10       9.8233      0.00000
     11      12.5769      0.00000
     12      13.0444      0.00000

 k-point    45 :      -0.3333   -0.0417    0.0000
  band No.  band energies     occupation 
      1     -12.0825      2.00000
      2     -11.8665      2.00000
      3      -5.4592      2.00000
      4      -5.3384      2.00000
      5      -1.2823      2.00000
      6      -1.2362      2.00000
      7      -0.2614      2.00000
      8       1.2382      2.00000
      9       8.9534      0.00000
     10       9.8214      0.00000
     11      12.5763      0.00000
     12      13.0458      0.00000

 k-point    46 :      -0.2917    0.0417    0.0000
  band No.  band energies     occupation 
      1     -13.3218      2.00000
      2     -13.0862      2.00000
      3      -3.2008      2.00000
      4      -3.1106      2.00000
      5      -1.7088      2.00000
      6      -0.5710      2.00000
      7      -0.5287      2.00000
      8      -0.0539      2.00000
      9      11.0981      0.00000
     10      11.4712      0.00000
     11      12.1089      0.00000
     12      13.3405      0.00000

 k-point    47 :      -0.0417   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3218      2.00000
      2     -13.0862      2.00000
      3      -3.2007      2.00000
      4      -3.1107      2.00000
      5      -1.7090      2.00000
      6      -0.5710      2.00000
      7      -0.5286      2.00000
      8      -0.0537      2.00000
      9      11.0981      0.00000
     10      11.4733      0.00000
     11      12.1062      0.00000
     12      13.3405      0.00000

 k-point    48 :       0.2500   -0.2917    0.0000
  band No.  band energies     occupation 
      1     -13.3218      2.00000
      2     -13.0862      2.00000
      3      -3.2008      2.00000
      4      -3.1106      2.00000
      5      -1.7087      2.00000
      6      -0.5710      2.00000
      7      -0.5287      2.00000
      8      -0.0541      2.00000
      9      11.0981      0.00000
     10      11.4724      0.00000
     11      12.1084      0.00000
     12      13.3411      0.00000

 k-point    49 :       0.2917   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3218      2.00000
      2     -13.0862      2.00000
      3      -3.2008      2.00000
      4      -3.1106      2.00000
      5      -1.7086      2.00000
      6      -0.5710      2.00000
      7      -0.5287      2.00000
      8      -0.0542      2.00000
      9      11.0981      0.00000
     10      11.4717      0.00000
     11      12.1092      0.00000
     12      13.3410      0.00000

 k-point    50 :       0.0417   -0.2917    0.0000
  band No.  band energies     occupation 
      1     -13.3218      2.00000
      2     -13.0862      2.00000
      3      -3.2007      2.00000
      4      -3.1106      2.00000
      5      -1.7089      2.00000
      6      -0.5710      2.00000
      7      -0.5286      2.00000
      8      -0.0537      2.00000
      9      11.0982      0.00000
     10      11.4717      0.00000
     11      12.1080      0.00000
     12      13.3402      0.00000

 k-point    51 :      -0.2500   -0.0417    0.0000
  band No.  band energies     occupation 
      1     -13.3218      2.00000
      2     -13.0862      2.00000
      3      -3.2007      2.00000
      4      -3.1107      2.00000
      5      -1.7089      2.00000
      6      -0.5710      2.00000
      7      -0.5287      2.00000
      8      -0.0538      2.00000
      9      11.0981      0.00000
     10      11.4735      0.00000
     11      12.1063      0.00000
     12      13.3408      0.00000

 k-point    52 :      -0.2083    0.0417    0.0000
  band No.  band energies     occupation 
      1     -14.2449      2.00000
      2     -13.9943      2.00000
      3      -2.8192      2.00000
      4      -1.0811      2.00000
      5      -1.0064      2.00000
      6      -0.9481      2.00000
      7       0.3441      2.00000
      8       0.3790      2.00000
      9       9.9595      0.00000
     10      13.6263      0.00000
     11      13.8163      0.00000
     12      13.8791      0.00000

 k-point    53 :      -0.0417   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -14.2449      2.00000
      2     -13.9943      2.00000
      3      -2.8193      2.00000
      4      -1.0810      2.00000
      5      -1.0062      2.00000
      6      -0.9483      2.00000
      7       0.3440      2.00000
      8       0.3791      2.00000
      9       9.9595      0.00000
     10      13.6266      0.00000
     11      13.8159      0.00000
     12      13.8824      0.00000

 k-point    54 :       0.1667   -0.2083    0.0000
  band No.  band energies     occupation 
      1     -14.2448      2.00000
      2     -13.9943      2.00000
      3      -2.8192      2.00000
      4      -1.0812      2.00000
      5      -1.0064      2.00000
      6      -0.9481      2.00000
      7       0.3441      2.00000
      8       0.3790      2.00000
      9       9.9595      0.00000
     10      13.6266      0.00000
     11      13.8161      0.00000
     12      13.8794      0.00000

 k-point    55 :       0.2083   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -14.2448      2.00000
      2     -13.9943      2.00000
      3      -2.8192      2.00000
      4      -1.0812      2.00000
      5      -1.0065      2.00000
      6      -0.9481      2.00000
      7       0.3441      2.00000
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      9       9.9595      0.00000
     10      13.6264      0.00000
     11      13.8162      0.00000
     12      13.8785      0.00000

 k-point    56 :       0.0417   -0.2083    0.0000
  band No.  band energies     occupation 
      1     -14.2449      2.00000
      2     -13.9943      2.00000
      3      -2.8192      2.00000
      4      -1.0811      2.00000
      5      -1.0064      2.00000
      6      -0.9482      2.00000
      7       0.3440      2.00000
      8       0.3791      2.00000
      9       9.9595      0.00000
     10      13.6263      0.00000
     11      13.8162      0.00000
     12      13.8803      0.00000

 k-point    57 :      -0.1667   -0.0417    0.0000
  band No.  band energies     occupation 
      1     -14.2449      2.00000
      2     -13.9943      2.00000
      3      -2.8192      2.00000
      4      -1.0811      2.00000
      5      -1.0063      2.00000
      6      -0.9483      2.00000
      7       0.3441      2.00000
      8       0.3790      2.00000
      9       9.9595      0.00000
     10      13.6267      0.00000
     11      13.8158      0.00000
     12      13.8822      0.00000

 k-point    58 :      -0.1250    0.0417    0.0000
  band No.  band energies     occupation 
      1     -14.8375      2.00000
      2     -14.5773      2.00000
      3      -3.5404      2.00000
      4      -1.7569      2.00000
      5       0.7949      2.00000
      6       0.8230      2.00000
      7       1.2646      2.00000
      8       1.2860      2.00000
      9       9.2304      0.00000
     10      13.6699      0.00000
     11      13.7642      0.00000
     12      14.6744      0.00000

 k-point    59 :      -0.0417   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -14.8375      2.00000
      2     -14.5773      2.00000
      3      -3.5404      2.00000
      4      -1.7569      2.00000
      5       0.7954      2.00000
      6       0.8225      2.00000
      7       1.2645      2.00000
      8       1.2862      2.00000
      9       9.2304      0.00000
     10      13.6709      0.00000
     11      13.7632      0.00000
     12      14.6699      0.00000

 k-point    60 :       0.0833   -0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.8375      2.00000
      2     -14.5773      2.00000
      3      -3.5404      2.00000
      4      -1.7569      2.00000
      5       0.7950      2.00000
      6       0.8229      2.00000
      7       1.2647      2.00000
      8       1.2860      2.00000
      9       9.2304      0.00000
     10      13.6700      0.00000
     11      13.7641      0.00000
     12      14.6728      0.00000

 k-point    61 :       0.1250   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -14.8375      2.00000
      2     -14.5773      2.00000
      3      -3.5404      2.00000
      4      -1.7569      2.00000
      5       0.7948      2.00000
      6       0.8230      2.00000
      7       1.2647      2.00000
      8       1.2860      2.00000
      9       9.2304      0.00000
     10      13.6697      0.00000
     11      13.7644      0.00000
     12      14.6722      0.00000

 k-point    62 :       0.0417   -0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.8375      2.00000
      2     -14.5773      2.00000
      3      -3.5404      2.00000
      4      -1.7569      2.00000
      5       0.7951      2.00000
      6       0.8228      2.00000
      7       1.2646      2.00000
      8       1.2861      2.00000
      9       9.2304      0.00000
     10      13.6702      0.00000
     11      13.7638      0.00000
     12      14.6711      0.00000

 k-point    63 :      -0.0833   -0.0417    0.0000
  band No.  band energies     occupation 
      1     -14.8375      2.00000
      2     -14.5773      2.00000
      3      -3.5404      2.00000
      4      -1.7569      2.00000
      5       0.7953      2.00000
      6       0.8225      2.00000
      7       1.2646      2.00000
      8       1.2861      2.00000
      9       9.2304      0.00000
     10      13.6708      0.00000
     11      13.7632      0.00000
     12      14.6944      0.00000

 k-point    64 :      -0.0417    0.0417    0.0000
  band No.  band energies     occupation 
      1     -15.0926      2.00000
      2     -14.8283      2.00000
      3      -3.8523      2.00000
      4      -2.0507      2.00000
      5       1.7198      2.00000
      6       1.7387      2.00000
      7       1.7994      2.00000
      8       1.8164      2.00000
      9       8.9189      0.00000
     10      13.5371      0.00000
     11      13.5906      0.00000
     12      13.7063      0.00000

 k-point    65 :      -0.0417    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.0926      2.00000
      2     -14.8283      2.00000
      3      -3.8523      2.00000
      4      -2.0507      2.00000
      5       1.7201      2.00000
      6       1.7384      2.00000
      7       1.7992      2.00000
      8       1.8167      2.00000
      9       8.9189      0.00000
     10      13.5380      0.00000
     11      13.5898      0.00000
     12      13.7045      0.00000

 k-point    66 :       0.0000   -0.0417    0.0000
  band No.  band energies     occupation 
      1     -15.0926      2.00000
      2     -14.8283      2.00000
      3      -3.8523      2.00000
      4      -2.0507      2.00000
      5       1.7202      2.00000
      6       1.7383      2.00000
      7       1.7990      2.00000
      8       1.8168      2.00000
      9       8.9189      0.00000
     10      13.5384      0.00000
     11      13.5893      0.00000
     12      13.7044      0.00000

 k-point    67 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -13.9922      2.00000
      2     -13.7457      2.00000
      3      -2.5129      2.00000
      4      -1.3630      2.00000
      5      -1.3283      2.00000
      6      -0.7952      2.00000
      7      -0.3204      2.00000
      8      -0.2955      2.00000
      9      10.2764      0.00000
     10      13.2856      0.00000
     11      13.6365      0.00000
     12      14.3942      0.00000

 k-point    68 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.9922      2.00000
      2     -13.7457      2.00000
      3      -2.5128      2.00000
      4      -1.3638      2.00000
      5      -1.3275      2.00000
      6      -0.7953      2.00000
      7      -0.3207      2.00000
      8      -0.2952      2.00000
      9      10.2764      0.00000
     10      13.2793      0.00000
     11      13.6437      0.00000
     12      14.3929      0.00000

 k-point    69 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -13.9922      2.00000
      2     -13.7457      2.00000
      3      -2.5128      2.00000
      4      -1.3641      2.00000
      5      -1.3271      2.00000
      6      -0.7953      2.00000
      7      -0.3208      2.00000
      8      -0.2951      2.00000
      9      10.2764      0.00000
     10      13.2765      0.00000
     11      13.6468      0.00000
     12      14.3924      0.00000

 k-point    70 :       0.2083    0.1250    0.0000
  band No.  band energies     occupation 
      1     -13.0726      2.00000
      2     -12.8409      2.00000
      3      -3.2107      2.00000
      4      -3.1373      2.00000
      5      -1.4659      2.00000
      6      -1.4178      2.00000
      7      -1.4086      2.00000
      8       0.2244      2.00000
      9      11.1548      0.00000
     10      11.4221      0.00000
     11      11.6507      0.00000
     12      14.6034      0.00000

 k-point    71 :      -0.1250    0.3333    0.0000
  band No.  band energies     occupation 
      1     -13.0726      2.00000
      2     -12.8409      2.00000
      3      -3.2111      2.00000
      4      -3.1369      2.00000
      5      -1.4660      2.00000
      6      -1.4176      2.00000
      7      -1.4085      2.00000
      8       0.2243      2.00000
      9      11.1486      0.00000
     10      11.4221      0.00000
     11      11.6576      0.00000
     12      14.6021      0.00000

 k-point    72 :      -0.3333    0.2083    0.0000
  band No.  band energies     occupation 
      1     -13.0726      2.00000
      2     -12.8409      2.00000
      3      -3.2112      2.00000
      4      -3.1368      2.00000
      5      -1.4661      2.00000
      6      -1.4176      2.00000
      7      -1.4083      2.00000
      8       0.2240      2.00000
      9      11.1460      0.00000
     10      11.4221      0.00000
     11      11.6614      0.00000
     12      14.6025      0.00000

 k-point    73 :      -0.2083    0.3333    0.0000
  band No.  band energies     occupation 
      1     -13.0726      2.00000
      2     -12.8409      2.00000
      3      -3.2111      2.00000
      4      -3.1369      2.00000
      5      -1.4660      2.00000
      6      -1.4176      2.00000
      7      -1.4083      2.00000
      8       0.2241      2.00000
      9      11.1487      0.00000
     10      11.4221      0.00000
     11      11.6583      0.00000
     12      14.6029      0.00000

 k-point    74 :       0.1250    0.2083    0.0000
  band No.  band energies     occupation 
      1     -13.0726      2.00000
      2     -12.8409      2.00000
      3      -3.2107      2.00000
      4      -3.1373      2.00000
      5      -1.4659      2.00000
      6      -1.4178      2.00000
      7      -1.4086      2.00000
      8       0.2245      2.00000
      9      11.1547      0.00000
     10      11.4221      0.00000
     11      11.6505      0.00000
     12      14.6031      0.00000

 k-point    75 :       0.3333   -0.1250    0.0000
  band No.  band energies     occupation 
      1     -13.0726      2.00000
      2     -12.8409      2.00000
      3      -3.2112      2.00000
      4      -3.1368      2.00000
      5      -1.4661      2.00000
      6      -1.4176      2.00000
      7      -1.4084      2.00000
      8       0.2242      2.00000
      9      11.1459      0.00000
     10      11.4221      0.00000
     11      11.6609      0.00000
     12      14.6020      0.00000

 k-point    76 :       0.2917    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.8395      2.00000
      2     -11.6276      2.00000
      3      -5.3256      2.00000
      4      -5.2130      2.00000
      5      -2.2610      2.00000
      6      -2.1983      2.00000
      7       0.0324      2.00000
      8       1.5117      2.00000
      9       8.8240      0.00000
     10       9.5431      0.00000
     11      12.9535      0.00000
     12      14.3672      0.00000

 k-point    77 :      -0.1250    0.4167    0.0000
  band No.  band energies     occupation 
      1     -11.8395      2.00000
      2     -11.6276      2.00000
      3      -5.3258      2.00000
      4      -5.2129      2.00000
      5      -2.2610      2.00000
      6      -2.1983      2.00000
      7       0.0323      2.00000
      8       1.5119      2.00000
      9       8.8191      0.00000
     10       9.5482      0.00000
     11      12.9537      0.00000
     12      14.3660      0.00000

 k-point    78 :      -0.4167    0.2917    0.0000
  band No.  band energies     occupation 
      1     -11.8395      2.00000
      2     -11.6276      2.00000
      3      -5.3259      2.00000
      4      -5.2128      2.00000
      5      -2.2611      2.00000
      6      -2.1983      2.00000
      7       0.0332      2.00000
      8       1.5105      2.00000
      9       8.8195      0.00000
     10       9.5498      0.00000
     11      12.9535      0.00000
     12      14.3670      0.00000

 k-point    79 :      -0.2917    0.4167    0.0000
  band No.  band energies     occupation 
      1     -11.8395      2.00000
      2     -11.6276      2.00000
      3      -5.3258      2.00000
      4      -5.2128      2.00000
      5      -2.2610      2.00000
      6      -2.1983      2.00000
      7       0.0331      2.00000
      8       1.5106      2.00000
      9       8.8214      0.00000
     10       9.5476      0.00000
     11      12.9534      0.00000
     12      14.3674      0.00000

 k-point    80 :       0.1250    0.2917    0.0000
  band No.  band energies     occupation 
      1     -11.8396      2.00000
      2     -11.6275      2.00000
      3      -5.3256      2.00000
      4      -5.2130      2.00000
      5      -2.2610      2.00000
      6      -2.1983      2.00000
      7       0.0321      2.00000
      8       1.5121      2.00000
      9       8.8233      0.00000
     10       9.5433      0.00000
     11      12.9536      0.00000
     12      14.3667      0.00000

 k-point    81 :       0.4167   -0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.8395      2.00000
      2     -11.6276      2.00000
      3      -5.3258      2.00000
      4      -5.2128      2.00000
      5      -2.2611      2.00000
      6      -2.1983      2.00000
      7       0.0326      2.00000
      8       1.5114      2.00000
      9       8.8179      0.00000
     10       9.5502      0.00000
     11      12.9537      0.00000
     12      14.3661      0.00000

 k-point    82 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3336      2.00000
      2     -10.1488      2.00000
      3      -7.3834      2.00000
      4      -7.2440      2.00000
      5      -2.7029      2.00000
      6      -2.6349      2.00000
      7       1.6400      2.00000
      8       2.7468      2.00000
      9       6.8475      0.00000
     10       7.6011      0.00000
     11      14.1341      0.00000
     12      14.5143      0.00000

 k-point    83 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.3337      2.00000
      2     -10.1488      2.00000
      3      -7.3835      2.00000
      4      -7.2439      2.00000
      5      -2.7029      2.00000
      6      -2.6349      2.00000
      7       1.6387      2.00000
      8       2.7493      2.00000
      9       6.8412      0.00000
     10       7.6061      0.00000
     11      14.1347      0.00000
     12      14.5132      0.00000

 k-point    84 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1     -10.3335      2.00000
      2     -10.1490      2.00000
      3      -7.3835      2.00000
      4      -7.2439      2.00000
      5      -2.7029      2.00000
      6      -2.6349      2.00000
      7       1.6436      2.00000
      8       2.7411      2.00000
      9       6.8503      0.00000
     10       7.6018      0.00000
     11      14.1339      0.00000
     12      14.5146      0.00000

 k-point    85 :      -0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.3335      2.00000
      2     -10.1490      2.00000
      3      -7.3834      2.00000
      4      -7.2439      2.00000
      5      -2.7029      2.00000
      6      -2.6349      2.00000
      7       1.6435      2.00000
      8       2.7411      2.00000
      9       6.8517      0.00000
     10       7.6003      0.00000
     11      14.1338      0.00000
     12      14.5149      0.00000

 k-point    86 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -10.3337      2.00000
      2     -10.1488      2.00000
      3      -7.3834      2.00000
      4      -7.2439      2.00000
      5      -2.7029      2.00000
      6      -2.6349      2.00000
      7       1.6386      2.00000
      8       2.7493      2.00000
      9       6.8442      0.00000
     10       7.6029      0.00000
     11      14.1343      0.00000
     12      14.5139      0.00000

 k-point    87 :       0.5000   -0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3336      2.00000
      2     -10.1488      2.00000
      3      -7.3835      2.00000
      4      -7.2438      2.00000
      5      -2.7029      2.00000
      6      -2.6349      2.00000
      7       1.6402      2.00000
      8       2.7467      2.00000
      9       6.8431      0.00000
     10       7.6058      0.00000
     11      14.1347      0.00000
     12      14.5134      0.00000

 k-point    88 :       0.4583    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5595      2.00000
      2      -9.4131      2.00000
      3      -8.2453      2.00000
      4      -8.1225      2.00000
      5      -2.7915      2.00000
      6      -2.7227      2.00000
      7       2.2769      2.00000
      8       3.0070      2.00000
      9       6.3857      0.00000
     10       6.9395      0.00000
     11      14.0973      0.00000
     12      14.5239      0.00000

 k-point    89 :      -0.1250   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -9.5598      2.00000
      2      -9.4127      2.00000
      3      -8.2454      2.00000
      4      -8.1224      2.00000
      5      -2.7915      2.00000
      6      -2.7227      2.00000
      7       2.2728      2.00000
      8       3.0131      2.00000
      9       6.3815      0.00000
     10       6.9412      0.00000
     11      14.0972      0.00000
     12      14.5240      0.00000

 k-point    90 :       0.4167    0.4583    0.0000
  band No.  band energies     occupation 
      1      -9.5588      2.00000
      2      -9.4139      2.00000
      3      -8.2448      2.00000
      4      -8.1229      2.00000
      5      -2.7915      2.00000
      6      -2.7227      2.00000
      7       2.2860      2.00000
      8       2.9933      2.00000
      9       6.4022      0.00000
     10       6.9286      0.00000
     11      14.0971      0.00000
     12      14.5241      0.00000

 k-point    91 :      -0.4583   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -9.5588      2.00000
      2      -9.4139      2.00000
      3      -8.2448      2.00000
      4      -8.1229      2.00000
      5      -2.7915      2.00000
      6      -2.7227      2.00000
      7       2.2861      2.00000
      8       2.9933      2.00000
      9       6.4014      0.00000
     10       6.9295      0.00000
     11      14.0972      0.00000
     12      14.5241      0.00000

 k-point    92 :       0.1250    0.4583    0.0000
  band No.  band energies     occupation 
      1      -9.5598      2.00000
      2      -9.4127      2.00000
      3      -8.2455      2.00000
      4      -8.1224      2.00000
      5      -2.7915      2.00000
      6      -2.7227      2.00000
      7       2.2729      2.00000
      8       3.0131      2.00000
      9       6.3797      0.00000
     10       6.9430      0.00000
     11      14.0973      0.00000
     12      14.5240      0.00000

 k-point    93 :      -0.4167   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5595      2.00000
      2      -9.4131      2.00000
      3      -8.2452      2.00000
      4      -8.1226      2.00000
      5      -2.7915      2.00000
      6      -2.7227      2.00000
      7       2.2768      2.00000
      8       3.0070      2.00000
      9       6.3884      0.00000
     10       6.9368      0.00000
     11      14.0973      0.00000
     12      14.5240      0.00000

 k-point    94 :      -0.4583    0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.1152      2.00000
      2     -10.9152      2.00000
      3      -6.3781      2.00000
      4      -6.2496      2.00000
      5      -2.5259      2.00000
      6      -2.4598      2.00000
      7       0.8390      2.00000
      8       2.1814      2.00000
      9       7.7288      0.00000
     10       8.5284      0.00000
     11      13.8261      0.00000
     12      14.2625      0.00000

 k-point    95 :      -0.1250   -0.3333    0.0000
  band No.  band energies     occupation 
      1     -11.1152      2.00000
      2     -10.9152      2.00000
      3      -6.3780      2.00000
      4      -6.2497      2.00000
      5      -2.5259      2.00000
      6      -2.4598      2.00000
      7       0.8381      2.00000
      8       2.1827      2.00000
      9       7.7324      0.00000
     10       8.5232      0.00000
     11      13.8257      0.00000
     12      14.2634      0.00000

 k-point    96 :       0.3333   -0.4583    0.0000
  band No.  band energies     occupation 
      1     -11.1151      2.00000
      2     -10.9153      2.00000
      3      -6.3781      2.00000
      4      -6.2496      2.00000
      5      -2.5259      2.00000
      6      -2.4598      2.00000
      7       0.8402      2.00000
      8       2.1793      2.00000
      9       7.7338      0.00000
     10       8.5250      0.00000
     11      13.8249      0.00000
     12      14.2651      0.00000

 k-point    97 :       0.4583   -0.3333    0.0000
  band No.  band energies     occupation 
      1     -11.1151      2.00000
      2     -10.9153      2.00000
      3      -6.3781      2.00000
      4      -6.2496      2.00000
      5      -2.5259      2.00000
      6      -2.4598      2.00000
      7       0.8403      2.00000
      8       2.1792      2.00000
      9       7.7322      0.00000
     10       8.5268      0.00000
     11      13.8251      0.00000
     12      14.2645      0.00000

 k-point    98 :       0.1250   -0.4583    0.0000
  band No.  band energies     occupation 
      1     -11.1152      2.00000
      2     -10.9152      2.00000
      3      -6.3781      2.00000
      4      -6.2496      2.00000
      5      -2.5259      2.00000
      6      -2.4598      2.00000
      7       0.8383      2.00000
      8       2.1825      2.00000
      9       7.7289      0.00000
     10       8.5273      0.00000
     11      13.8263      0.00000
     12      14.2621      0.00000

 k-point    99 :      -0.3333   -0.1250    0.0000
  band No.  band energies     occupation 
      1     -11.1152      2.00000
      2     -10.9152      2.00000
      3      -6.3780      2.00000
      4      -6.2497      2.00000
      5      -2.5258      2.00000
      6      -2.4598      2.00000
      7       0.8387      2.00000
      8       2.1817      2.00000
      9       7.7339      0.00000
     10       8.5225      0.00000
     11      13.8252      0.00000
     12      14.2644      0.00000

 k-point   100 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -12.4938      2.00000
      2     -12.2713      2.00000
      3      -4.2589      2.00000
      4      -4.1638      2.00000
      5      -1.9084      2.00000
      6      -1.8510      2.00000
      7      -0.7244      2.00000
      8       0.8438      2.00000
      9       9.9812      0.00000
     10      10.6068      0.00000
     11      12.1427      0.00000
     12      14.4960      0.00000

 k-point   101 :      -0.1250   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -12.4938      2.00000
      2     -12.2713      2.00000
      3      -4.2586      2.00000
      4      -4.1642      2.00000
      5      -1.9082      2.00000
      6      -1.8511      2.00000
      7      -0.7247      2.00000
      8       0.8443      2.00000
      9       9.9884      0.00000
     10      10.5980      0.00000
     11      12.1426      0.00000
     12      14.4968      0.00000

 k-point   102 :       0.2500   -0.3750    0.0000
  band No.  band energies     occupation 
      1     -12.4938      2.00000
      2     -12.2713      2.00000
      3      -4.2588      2.00000
      4      -4.1639      2.00000
      5      -1.9083      2.00000
      6      -1.8510      2.00000
      7      -0.7242      2.00000
      8       0.8435      2.00000
      9       9.9842      0.00000
     10      10.6044      0.00000
     11      12.1426      0.00000
     12      14.4971      0.00000

 k-point   103 :       0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -12.4938      2.00000
      2     -12.2713      2.00000
      3      -4.2589      2.00000
      4      -4.1638      2.00000
      5      -1.9084      2.00000
      6      -1.8510      2.00000
      7      -0.7242      2.00000
      8       0.8434      2.00000
      9       9.9819      0.00000
     10      10.6070      0.00000
     11      12.1426      0.00000
     12      14.4967      0.00000

 k-point   104 :       0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1     -12.4938      2.00000
      2     -12.2713      2.00000
      3      -4.2588      2.00000
      4      -4.1639      2.00000
      5      -1.9083      2.00000
      6      -1.8510      2.00000
      7      -0.7246      2.00000
      8       0.8441      2.00000
      9       9.9832      0.00000
     10      10.6041      0.00000
     11      12.1427      0.00000
     12      14.4960      0.00000

 k-point   105 :      -0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1     -12.4938      2.00000
      2     -12.2713      2.00000
      3      -4.2586      2.00000
      4      -4.1642      2.00000
      5      -1.9082      2.00000
      6      -1.8511      2.00000
      7      -0.7246      2.00000
      8       0.8441      2.00000
      9       9.9887      0.00000
     10      10.5981      0.00000
     11      12.1426      0.00000
     12      14.4972      0.00000

 k-point   106 :      -0.2917    0.1250    0.0000
  band No.  band energies     occupation 
      1     -13.5728      2.00000
      2     -13.3330      2.00000
      3      -2.2285      2.00000
      4      -2.1766      2.00000
      5      -2.0069      2.00000
      6      -0.9321      2.00000
      7      -0.8964      2.00000
      8      -0.3261      2.00000
      9      10.7988      0.00000
     10      12.2586      0.00000
     11      12.6846      0.00000
     12      14.6048      0.00000

 k-point   107 :      -0.1250   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -13.5728      2.00000
      2     -13.3330      2.00000
      3      -2.2276      2.00000
      4      -2.1775      2.00000
      5      -2.0071      2.00000
      6      -0.9317      2.00000
      7      -0.8967      2.00000
      8      -0.3259      2.00000
      9      10.7988      0.00000
     10      12.2684      0.00000
     11      12.6733      0.00000
     12      14.6066      0.00000

 k-point   108 :       0.1667   -0.2917    0.0000
  band No.  band energies     occupation 
      1     -13.5728      2.00000
      2     -13.3330      2.00000
      3      -2.2282      2.00000
      4      -2.1769      2.00000
      5      -2.0069      2.00000
      6      -0.9320      2.00000
      7      -0.8965      2.00000
      8      -0.3261      2.00000
      9      10.7988      0.00000
     10      12.2614      0.00000
     11      12.6817      0.00000
     12      14.6056      0.00000

 k-point   109 :       0.2917   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -13.5728      2.00000
      2     -13.3330      2.00000
      3      -2.2285      2.00000
      4      -2.1766      2.00000
      5      -2.0069      2.00000
      6      -0.9321      2.00000
      7      -0.8964      2.00000
      8      -0.3261      2.00000
      9      10.7988      0.00000
     10      12.2584      0.00000
     11      12.6850      0.00000
     12      14.6051      0.00000

 k-point   110 :       0.1250   -0.2917    0.0000
  band No.  band energies     occupation 
      1     -13.5728      2.00000
      2     -13.3330      2.00000
      3      -2.2282      2.00000
      4      -2.1769      2.00000
      5      -2.0070      2.00000
      6      -0.9320      2.00000
      7      -0.8965      2.00000
      8      -0.3260      2.00000
      9      10.7988      0.00000
     10      12.2616      0.00000
     11      12.6810      0.00000
     12      14.6052      0.00000

 k-point   111 :      -0.1667   -0.1250    0.0000
  band No.  band energies     occupation 
      1     -13.5728      2.00000
      2     -13.3330      2.00000
      3      -2.2276      2.00000
      4      -2.1775      2.00000
      5      -2.0070      2.00000
      6      -0.9317      2.00000
      7      -0.8968      2.00000
      8      -0.3259      2.00000
      9      10.7988      0.00000
     10      12.2684      0.00000
     11      12.6735      0.00000
     12      14.6066      0.00000

 k-point   112 :      -0.2083    0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.3293      2.00000
      2     -14.0774      2.00000
      3      -2.9215      2.00000
      4      -1.1766      2.00000
      5      -0.6396      2.00000
      6      -0.6003      2.00000
      7       0.3008      2.00000
      8       0.3277      2.00000
      9       9.8572      0.00000
     10      14.0089      0.00000
     11      14.1635      0.00000
     12      14.1676      0.00000

 k-point   113 :      -0.1250   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -14.3293      2.00000
      2     -14.0774      2.00000
      3      -2.9215      2.00000
      4      -1.1765      2.00000
      5      -0.6389      2.00000
      6      -0.6010      2.00000
      7       0.3009      2.00000
      8       0.3276      2.00000
      9       9.8572      0.00000
     10      14.0102      0.00000
     11      14.1622      0.00000
     12      14.1745      0.00000

 k-point   114 :       0.0833   -0.2083    0.0000
  band No.  band energies     occupation 
      1     -14.3293      2.00000
      2     -14.0774      2.00000
      3      -2.9215      2.00000
      4      -1.1765      2.00000
      5      -0.6394      2.00000
      6      -0.6005      2.00000
      7       0.3008      2.00000
      8       0.3277      2.00000
      9       9.8572      0.00000
     10      14.0092      0.00000
     11      14.1631      0.00000
     12      14.1703      0.00000

 k-point   115 :       0.2083   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -14.3293      2.00000
      2     -14.0774      2.00000
      3      -2.9215      2.00000
      4      -1.1765      2.00000
      5      -0.6396      2.00000
      6      -0.6003      2.00000
      7       0.3008      2.00000
      8       0.3277      2.00000
      9       9.8572      0.00000
     10      14.0089      0.00000
     11      14.1635      0.00000
     12      14.1681      0.00000

 k-point   116 :       0.1250   -0.2083    0.0000
  band No.  band energies     occupation 
      1     -14.3293      2.00000
      2     -14.0774      2.00000
      3      -2.9215      2.00000
      4      -1.1765      2.00000
      5      -0.6394      2.00000
      6      -0.6005      2.00000
      7       0.3009      2.00000
      8       0.3277      2.00000
      9       9.8572      0.00000
     10      14.0093      0.00000
     11      14.1631      0.00000
     12      14.1696      0.00000

 k-point   117 :      -0.0833   -0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.3293      2.00000
      2     -14.0774      2.00000
      3      -2.9215      2.00000
      4      -1.1765      2.00000
      5      -0.6389      2.00000
      6      -0.6010      2.00000
      7       0.3009      2.00000
      8       0.3276      2.00000
      9       9.8572      0.00000
     10      14.0101      0.00000
     11      14.1623      0.00000
     12      14.1745      0.00000

 k-point   118 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.7525      2.00000
      2     -14.4938      2.00000
      3      -3.4368      2.00000
      4      -1.6595      2.00000
      5       0.4697      2.00000
      6       0.5095      2.00000
      7       1.1490      2.00000
      8       1.1772      2.00000
      9       9.3342      0.00000
     10      13.5832      0.00000
     11      13.7003      0.00000
     12      15.0943      0.00000

 k-point   119 :      -0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.7525      2.00000
      2     -14.4938      2.00000
      3      -3.4368      2.00000
      4      -1.6595      2.00000
      5       0.4698      2.00000
      6       0.5094      2.00000
      7       1.1489      2.00000
      8       1.1773      2.00000
      9       9.3342      0.00000
     10      13.5835      0.00000
     11      13.6999      0.00000
     12      15.0933      0.00000

 k-point   120 :       0.0000   -0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.7525      2.00000
      2     -14.4938      2.00000
      3      -3.4368      2.00000
      4      -1.6595      2.00000
      5       0.4699      2.00000
      6       0.5094      2.00000
      7       1.1489      2.00000
      8       1.1774      2.00000
      9       9.3342      0.00000
     10      13.5836      0.00000
     11      13.6997      0.00000
     12      15.0907      0.00000

 k-point   121 :       0.2083    0.2083    0.0000
  band No.  band energies     occupation 
      1     -12.0033      2.00000
      2     -11.7887      2.00000
      3      -4.4247      2.00000
      4      -4.3713      2.00000
      5      -3.0166      2.00000
      6      -2.9764      2.00000
      7      -0.1437      2.00000
      8       1.3722      2.00000
      9       9.3521      0.00000
     10       9.8311      0.00000
     11      12.7639      0.00000
     12      16.1827      0.00000

 k-point   122 :      -0.2083    0.4167    0.0000
  band No.  band energies     occupation 
      1     -12.0033      2.00000
      2     -11.7887      2.00000
      3      -4.4259      2.00000
      4      -4.3700      2.00000
      5      -3.0175      2.00000
      6      -2.9756      2.00000
      7      -0.1434      2.00000
      8       1.3717      2.00000
      9       9.3421      0.00000
     10       9.8429      0.00000
     11      12.7639      0.00000
     12      16.1793      0.00000

 k-point   123 :      -0.4167    0.2083    0.0000
  band No.  band energies     occupation 
      1     -12.0033      2.00000
      2     -11.7887      2.00000
      3      -4.4264      2.00000
      4      -4.3694      2.00000
      5      -3.0179      2.00000
      6      -2.9753      2.00000
      7      -0.1432      2.00000
      8       1.3715      2.00000
      9       9.3377      0.00000
     10       9.8480      0.00000
     11      12.7639      0.00000
     12      16.1777      0.00000

 k-point   124 :       0.2917    0.2083    0.0000
  band No.  band energies     occupation 
      1     -10.6429      2.00000
      2     -10.4508      2.00000
      3      -6.1128      2.00000
      4      -6.0078      2.00000
      5      -3.9811      2.00000
      6      -3.9050      2.00000
      7       1.4058      2.00000
      8       2.7101      2.00000
      9       7.4226      0.00000
     10       8.0063      0.00000
     11      14.4557      0.00000
     12      16.2969      0.00000

 k-point   125 :      -0.2083    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.6429      2.00000
      2     -10.4508      2.00000
      3      -6.1132      2.00000
      4      -6.0073      2.00000
      5      -3.9813      2.00000
      6      -3.9047      2.00000
      7       1.4059      2.00000
      8       2.7103      2.00000
      9       7.4131      0.00000
     10       8.0164      0.00000
     11      14.4559      0.00000
     12      16.2954      0.00000

 k-point   126 :       0.5000    0.2917    0.0000
  band No.  band energies     occupation 
      1     -10.6428      2.00000
      2     -10.4509      2.00000
      3      -6.1134      2.00000
      4      -6.0071      2.00000
      5      -3.9815      2.00000
      6      -3.9046      2.00000
      7       1.4073      2.00000
      8       2.7080      2.00000
      9       7.4106      0.00000
     10       8.0214      0.00000
     11      14.4559      0.00000
     12      16.2962      0.00000

 k-point   127 :      -0.2917    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.6428      2.00000
      2     -10.4509      2.00000
      3      -6.1132      2.00000
      4      -6.0073      2.00000
      5      -3.9813      2.00000
      6      -3.9047      2.00000
      7       1.4071      2.00000
      8       2.7082      2.00000
      9       7.4145      0.00000
     10       8.0169      0.00000
     11      14.4558      0.00000
     12      16.2967      0.00000

 k-point   128 :       0.2083    0.2917    0.0000
  band No.  band energies     occupation 
      1     -10.6429      2.00000
      2     -10.4508      2.00000
      3      -6.1128      2.00000
      4      -6.0078      2.00000
      5      -3.9811      2.00000
      6      -3.9050      2.00000
      7       1.4054      2.00000
      8       2.7108      2.00000
      9       7.4222      0.00000
     10       8.0062      0.00000
     11      14.4558      0.00000
     12      16.2964      0.00000

 k-point   129 :       0.5000   -0.2083    0.0000
  band No.  band energies     occupation 
      1     -10.6428      2.00000
      2     -10.4508      2.00000
      3      -6.1134      2.00000
      4      -6.0071      2.00000
      5      -3.9815      2.00000
      6      -3.9046      2.00000
      7       1.4065      2.00000
      8       2.7094      2.00000
      9       7.4096      0.00000
     10       8.0211      0.00000
     11      14.4560      0.00000
     12      16.2954      0.00000

 k-point   130 :       0.3750    0.2083    0.0000
  band No.  band energies     occupation 
      1      -9.1216      2.00000
      2      -8.9823      2.00000
      3      -7.8475      2.00000
      4      -7.7366      2.00000
      5      -4.3246      2.00000
      6      -4.2344      2.00000
      7       2.8821      2.00000
      8       3.6109      2.00000
      9       6.1769      0.00000
     10       6.4710      0.00000
     11      16.1175      0.00000
     12      16.3943      0.00000

 k-point   131 :      -0.2083   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -9.1219      2.00000
      2      -8.9819      2.00000
      3      -7.8480      2.00000
      4      -7.7363      2.00000
      5      -4.3246      2.00000
      6      -4.2343      2.00000
      7       2.8787      2.00000
      8       3.6168      2.00000
      9       6.1647      0.00000
     10       6.4804      0.00000
     11      16.1191      0.00000
     12      16.3915      0.00000

 k-point   132 :       0.4167    0.3750    0.0000
  band No.  band energies     occupation 
      1      -9.1209      2.00000
      2      -8.9831      2.00000
      3      -7.8474      2.00000
      4      -7.7367      2.00000
      5      -4.3246      2.00000
      6      -4.2343      2.00000
      7       2.8907      2.00000
      8       3.5981      2.00000
      9       6.1747      0.00000
     10       6.4790      0.00000
     11      16.1177      0.00000
     12      16.3944      0.00000

 k-point   133 :      -0.3750   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -9.1210      2.00000
      2      -8.9830      2.00000
      3      -7.8473      2.00000
      4      -7.7368      2.00000
      5      -4.3246      2.00000
      6      -4.2343      2.00000
      7       2.8906      2.00000
      8       3.5981      2.00000
      9       6.1783      0.00000
     10       6.4754      0.00000
     11      16.1172      0.00000
     12      16.3952      0.00000

 k-point   134 :       0.2083    0.3750    0.0000
  band No.  band energies     occupation 
      1      -9.1219      2.00000
      2      -8.9819      2.00000
      3      -7.8477      2.00000
      4      -7.7365      2.00000
      5      -4.3245      2.00000
      6      -4.2344      2.00000
      7       2.8785      2.00000
      8       3.6167      2.00000
      9       6.1725      0.00000
     10       6.4726      0.00000
     11      16.1180      0.00000
     12      16.3932      0.00000

 k-point   135 :      -0.4167   -0.2083    0.0000
  band No.  band energies     occupation 
      1      -9.1216      2.00000
      2      -8.9823      2.00000
      3      -7.8479      2.00000
      4      -7.7363      2.00000
      5      -4.3246      2.00000
      6      -4.2343      2.00000
      7       2.8824      2.00000
      8       3.6111      2.00000
      9       6.1654      0.00000
     10       6.4824      0.00000
     11      16.1190      0.00000
     12      16.3919      0.00000

 k-point   136 :       0.4583    0.2083    0.0000
  band No.  band energies     occupation 
      1      -9.8760      2.00000
      2      -9.6992      2.00000
      3      -7.0340      2.00000
      4      -6.9094      2.00000
      5      -4.2143      2.00000
      6      -4.1278      2.00000
      7       2.2149      2.00000
      8       3.3106      2.00000
      9       6.5800      0.00000
     10       7.1737      0.00000
     11      15.3977      0.00000
     12      16.2056      0.00000

 k-point   137 :      -0.2083   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.8761      2.00000
      2      -9.6991      2.00000
      3      -7.0337      2.00000
      4      -6.9098      2.00000
      5      -4.2141      2.00000
      6      -4.1279      2.00000
      7       2.2131      2.00000
      8       3.3129      2.00000
      9       6.5907      0.00000
     10       7.1609      0.00000
     11      15.3972      0.00000
     12      16.2064      0.00000

 k-point   138 :       0.3333    0.4583    0.0000
  band No.  band energies     occupation 
      1      -9.8759      2.00000
      2      -9.6993      2.00000
      3      -7.0339      2.00000
      4      -6.9095      2.00000
      5      -4.2142      2.00000
      6      -4.1278      2.00000
      7       2.2172      2.00000
      8       3.3062      2.00000
      9       6.5869      0.00000
     10       7.1695      0.00000
     11      15.3971      0.00000
     12      16.2071      0.00000

 k-point   139 :      -0.4583   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.8759      2.00000
      2      -9.6994      2.00000
      3      -7.0340      2.00000
      4      -6.9094      2.00000
      5      -4.2143      2.00000
      6      -4.1278      2.00000
      7       2.2174      2.00000
      8       3.3061      2.00000
      9       6.5832      0.00000
     10       7.1735      0.00000
     11      15.3973      0.00000
     12      16.2067      0.00000

 k-point   140 :       0.2083    0.4583    0.0000
  band No.  band energies     occupation 
      1      -9.8760      2.00000
      2      -9.6992      2.00000
      3      -7.0339      2.00000
      4      -6.9095      2.00000
      5      -4.2142      2.00000
      6      -4.1278      2.00000
      7       2.2135      2.00000
      8       3.3127      2.00000
      9       6.5823      0.00000
     10       7.1699      0.00000
     11      15.3976      0.00000
     12      16.2055      0.00000

 k-point   141 :      -0.3333   -0.2083    0.0000
  band No.  band energies     occupation 
      1      -9.8760      2.00000
      2      -9.6992      2.00000
      3      -7.0336      2.00000
      4      -6.9098      2.00000
      5      -4.2141      2.00000
      6      -4.1279      2.00000
      7       2.2142      2.00000
      8       3.3109      2.00000
      9       6.5922      0.00000
     10       7.1607      0.00000
     11      15.3971      0.00000
     12      16.2070      0.00000

 k-point   142 :      -0.4583    0.2083    0.0000
  band No.  band energies     occupation 
      1     -11.3567      2.00000
      2     -11.1525      2.00000
      3      -5.2148      2.00000
      4      -5.1365      2.00000
      5      -3.5953      2.00000
      6      -3.5367      2.00000
      7       0.6051      2.00000
      8       2.0323      2.00000
      9       8.3684      0.00000
     10       8.9242      0.00000
     11      13.5709      0.00000
     12      16.3742      0.00000

 k-point   143 :      -0.2083   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.3567      2.00000
      2     -11.1525      2.00000
      3      -5.2136      2.00000
      4      -5.1378      2.00000
      5      -3.5944      2.00000
      6      -3.5374      2.00000
      7       0.6044      2.00000
      8       2.0333      2.00000
      9       8.3826      0.00000
     10       8.9075      0.00000
     11      13.5708      0.00000
     12      16.3766      0.00000

 k-point   144 :       0.2500   -0.4583    0.0000
  band No.  band energies     occupation 
      1     -11.3567      2.00000
      2     -11.1525      2.00000
      3      -5.2145      2.00000
      4      -5.1369      2.00000
      5      -3.5950      2.00000
      6      -3.5369      2.00000
      7       0.6051      2.00000
      8       2.0322      2.00000
      9       8.3730      0.00000
     10       8.9194      0.00000
     11      13.5708      0.00000
     12      16.3757      0.00000

 k-point   145 :       0.4583   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.3567      2.00000
      2     -11.1526      2.00000
      3      -5.2148      2.00000
      4      -5.1365      2.00000
      5      -3.5952      2.00000
      6      -3.5367      2.00000
      7       0.6053      2.00000
      8       2.0319      2.00000
      9       8.3686      0.00000
     10       8.9245      0.00000
     11      13.5709      0.00000
     12      16.3749      0.00000

 k-point   146 :       0.2083   -0.4583    0.0000
  band No.  band energies     occupation 
      1     -11.3567      2.00000
      2     -11.1525      2.00000
      3      -5.2145      2.00000
      4      -5.1369      2.00000
      5      -3.5950      2.00000
      6      -3.5369      2.00000
      7       0.6048      2.00000
      8       2.0327      2.00000
      9       8.3726      0.00000
     10       8.9191      0.00000
     11      13.5709      0.00000
     12      16.3746      0.00000

 k-point   147 :      -0.2500   -0.2083    0.0000
  band No.  band energies     occupation 
      1     -11.3567      2.00000
      2     -11.1525      2.00000
      3      -5.2136      2.00000
      4      -5.1378      2.00000
      5      -3.5944      2.00000
      6      -3.5374      2.00000
      7       0.6045      2.00000
      8       2.0331      2.00000
      9       8.3827      0.00000
     10       8.9076      0.00000
     11      13.5708      0.00000
     12      16.3769      0.00000

 k-point   148 :      -0.3750    0.2083    0.0000
  band No.  band energies     occupation 
      1     -12.5765      2.00000
      2     -12.3528      2.00000
      3      -3.7838      2.00000
      4      -3.7188      2.00000
      5      -2.2738      2.00000
      6      -2.2270      2.00000
      7      -0.8180      2.00000
      8       0.7629      2.00000
      9      10.2686      0.00000
     10      10.7699      0.00000
     11      12.0455      0.00000
     12      15.4326      0.00000

 k-point   149 :      -0.2083   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -12.5765      2.00000
      2     -12.3527      2.00000
      3      -3.7827      2.00000
      4      -3.7199      2.00000
      5      -2.2731      2.00000
      6      -2.2276      2.00000
      7      -0.8184      2.00000
      8       0.7634      2.00000
      9      10.2809      0.00000
     10      10.7553      0.00000
     11      12.0455      0.00000
     12      15.4347      0.00000

 k-point   150 :       0.1667   -0.3750    0.0000
  band No.  band energies     occupation 
      1     -12.5765      2.00000
      2     -12.3527      2.00000
      3      -3.7835      2.00000
      4      -3.7192      2.00000
      5      -2.2736      2.00000
      6      -2.2271      2.00000
      7      -0.8182      2.00000
      8       0.7632      2.00000
      9      10.2723      0.00000
     10      10.7651      0.00000
     11      12.0455      0.00000
     12      15.4326      0.00000

 k-point   151 :       0.3750   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -12.5765      2.00000
      2     -12.3527      2.00000
      3      -3.7838      2.00000
      4      -3.7188      2.00000
      5      -2.2738      2.00000
      6      -2.2270      2.00000
      7      -0.8181      2.00000
      8       0.7630      2.00000
      9      10.2686      0.00000
     10      10.7696      0.00000
     11      12.0455      0.00000
     12      15.4321      0.00000

 k-point   152 :       0.2083   -0.3750    0.0000
  band No.  band energies     occupation 
      1     -12.5765      2.00000
      2     -12.3527      2.00000
      3      -3.7835      2.00000
      4      -3.7192      2.00000
      5      -2.2736      2.00000
      6      -2.2272      2.00000
      7      -0.8181      2.00000
      8       0.7630      2.00000
      9      10.2723      0.00000
     10      10.7655      0.00000
     11      12.0455      0.00000
     12      15.4334      0.00000

 k-point   153 :      -0.1667   -0.2083    0.0000
  band No.  band energies     occupation 
      1     -12.5765      2.00000
      2     -12.3527      2.00000
      3      -3.7827      2.00000
      4      -3.7200      2.00000
      5      -2.2731      2.00000
      6      -2.2276      2.00000
      7      -0.8184      2.00000
      8       0.7635      2.00000
      9      10.2808      0.00000
     10      10.7552      0.00000
     11      12.0455      0.00000
     12      15.4344      0.00000

 k-point   154 :      -0.2917    0.2083    0.0000
  band No.  band energies     occupation 
      1     -13.4890      2.00000
      2     -13.2506      2.00000
      3      -2.6479      2.00000
      4      -2.5711      2.00000
      5      -1.9072      2.00000
      6      -0.7180      2.00000
      7      -0.6737      2.00000
      8      -0.2352      2.00000
      9      10.8985      0.00000
     10      11.9659      0.00000
     11      12.4902      0.00000
     12      13.9215      0.00000

 k-point   155 :      -0.2083   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -13.4890      2.00000
      2     -13.2506      2.00000
      3      -2.6476      2.00000
      4      -2.5714      2.00000
      5      -1.9074      2.00000
      6      -0.7179      2.00000
      7      -0.6738      2.00000
      8      -0.2349      2.00000
      9      10.8985      0.00000
     10      11.9715      0.00000
     11      12.4832      0.00000
     12      13.9218      0.00000

 k-point   156 :       0.0833   -0.2917    0.0000
  band No.  band energies     occupation 
      1     -13.4890      2.00000
      2     -13.2506      2.00000
      3      -2.6478      2.00000
      4      -2.5712      2.00000
      5      -1.9074      2.00000
      6      -0.7180      2.00000
      7      -0.6737      2.00000
      8      -0.2349      2.00000
      9      10.8985      0.00000
     10      11.9675      0.00000
     11      12.4874      0.00000
     12      13.9210      0.00000

 k-point   157 :       0.2917   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -13.4890      2.00000
      2     -13.2506      2.00000
      3      -2.6479      2.00000
      4      -2.5711      2.00000
      5      -1.9073      2.00000
      6      -0.7180      2.00000
      7      -0.6737      2.00000
      8      -0.2350      2.00000
      9      10.8985      0.00000
     10      11.9658      0.00000
     11      12.4896      0.00000
     12      13.9210      0.00000

 k-point   158 :       0.2083   -0.2917    0.0000
  band No.  band energies     occupation 
      1     -13.4890      2.00000
      2     -13.2506      2.00000
      3      -2.6478      2.00000
      4      -2.5712      2.00000
      5      -1.9073      2.00000
      6      -0.7180      2.00000
      7      -0.6737      2.00000
      8      -0.2351      2.00000
      9      10.8985      0.00000
     10      11.9676      0.00000
     11      12.4883      0.00000
     12      13.9217      0.00000

 k-point   159 :      -0.0833   -0.2083    0.0000
  band No.  band energies     occupation 
      1     -13.4890      2.00000
      2     -13.2506      2.00000
      3      -2.6476      2.00000
      4      -2.5714      2.00000
      5      -1.9075      2.00000
      6      -0.7180      2.00000
      7      -0.6738      2.00000
      8      -0.2348      2.00000
      9      10.8985      0.00000
     10      11.9714      0.00000
     11      12.4830      0.00000
     12      13.9215      0.00000

 k-point   160 :      -0.2083    0.2083    0.0000
  band No.  band energies     occupation 
      1     -14.0762      2.00000
      2     -13.8283      2.00000
      3      -2.6151      2.00000
      4      -1.5188      2.00000
      5      -1.4502      2.00000
      6      -0.8912      2.00000
      7       0.2288      2.00000
      8       0.2652      2.00000
      9      10.1660      0.00000
     10      13.3708      0.00000
     11      13.4029      0.00000
     12      13.6202      0.00000

 k-point   161 :      -0.2083    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.0762      2.00000
      2     -13.8283      2.00000
      3      -2.6152      2.00000
      4      -1.5188      2.00000
      5      -1.4503      2.00000
      6      -0.8911      2.00000
      7       0.2287      2.00000
      8       0.2652      2.00000
      9      10.1660      0.00000
     10      13.3718      0.00000
     11      13.4028      0.00000
     12      13.6203      0.00000

 k-point   162 :       0.0000   -0.2083    0.0000
  band No.  band energies     occupation 
      1     -14.0762      2.00000
      2     -13.8283      2.00000
      3      -2.6152      2.00000
      4      -1.5187      2.00000
      5      -1.4503      2.00000
      6      -0.8910      2.00000
      7       0.2287      2.00000
      8       0.2652      2.00000
      9      10.1660      0.00000
     10      13.3723      0.00000
     11      13.4026      0.00000
     12      13.6204      0.00000

 k-point   163 :       0.2917    0.2917    0.0000
  band No.  band energies     occupation 
      1      -9.2100      2.00000
      2      -9.0467      2.00000
      3      -6.9145      2.00000
      4      -6.8435      2.00000
      5      -5.4090      2.00000
      6      -5.3616      2.00000
      7       2.9905      2.00000
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      9       5.9329      0.00000
     10       6.5001      0.00000
     11      16.1709      0.00000
     12      16.2273      0.00000

 k-point   164 :      -0.2917   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -9.2099      2.00000
      2      -9.0468      2.00000
      3      -6.9161      2.00000
      4      -6.8418      2.00000
      5      -5.4102      2.00000
      6      -5.3604      2.00000
      7       2.9924      2.00000
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      9       5.9206      0.00000
     10       6.5137      0.00000
     11      16.1712      0.00000
     12      16.2522      0.00000

 k-point   165 :       0.4167    0.2917    0.0000
  band No.  band energies     occupation 
      1      -9.2099      2.00000
      2      -9.0469      2.00000
      3      -6.9168      2.00000
      4      -6.8410      2.00000
      5      -5.4108      2.00000
      6      -5.3599      2.00000
      7       2.9933      2.00000
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      9       5.9152      0.00000
     10       6.5196      0.00000
     11      16.1714      0.00000
     12      16.2664      0.00000

 k-point   166 :       0.3750    0.2917    0.0000
  band No.  band energies     occupation 
      1      -8.4843      2.00000
      2      -8.3537      2.00000
      3      -7.4953      2.00000
      4      -7.4143      2.00000
      5      -5.7270      2.00000
      6      -5.6645      2.00000
      7       3.7318      2.00000
      8       4.4753      2.00000
      9       5.3537      0.00000
     10       5.8781      0.00000
     11      16.1054      0.00000
     12      16.1383      0.00000

 k-point   167 :      -0.2917   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4846      2.00000
      2      -8.3533      2.00000
      3      -7.4935      2.00000
      4      -7.4161      2.00000
      5      -5.7263      2.00000
      6      -5.6651      2.00000
      7       3.7277      2.00000
      8       4.4785      2.00000
      9       5.3700      0.00000
     10       5.8620      0.00000
     11      16.0718      0.00000
     12      16.1760      0.00000

 k-point   168 :       0.3333    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.4839      2.00000
      2      -8.3542      2.00000
      3      -7.4946      2.00000
      4      -7.4149      2.00000
      5      -5.7270      2.00000
      6      -5.6645      2.00000
      7       3.7359      2.00000
      8       4.4652      2.00000
      9       5.3621      0.00000
     10       5.8760      0.00000
     11      16.0844      0.00000
     12      16.1584      0.00000

 k-point   169 :      -0.3750   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4838      2.00000
      2      -8.3542      2.00000
      3      -7.4952      2.00000
      4      -7.4143      2.00000
      5      -5.7272      2.00000
      6      -5.6643      2.00000
      7       3.7365      2.00000
      8       4.4655      2.00000
      9       5.3567      0.00000
     10       5.8806      0.00000
     11      16.0970      0.00000
     12      16.1448      0.00000

 k-point   170 :       0.2917    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.4845      2.00000
      2      -8.3534      2.00000
      3      -7.4948      2.00000
      4      -7.4148      2.00000
      5      -5.7268      2.00000
      6      -5.6647      2.00000
      7       3.7290      2.00000
      8       4.4793      2.00000
      9       5.3577      0.00000
     10       5.8725      0.00000
     11      16.0922      0.00000
     12      16.1534      0.00000

 k-point   171 :      -0.3333   -0.2917    0.0000
  band No.  band energies     occupation 
      1      -8.4844      2.00000
      2      -8.3536      2.00000
      3      -7.4934      2.00000
      4      -7.4162      2.00000
      5      -5.7264      2.00000
      6      -5.6650      2.00000
      7       3.7298      2.00000
      8       4.4741      2.00000
      9       5.3713      0.00000
     10       5.8631      0.00000
     11      16.0701      0.00000
     12      16.1768      0.00000

 k-point   172 :       0.4583    0.2917    0.0000
  band No.  band energies     occupation 
      1      -9.9488      2.00000
      2      -9.7695      2.00000
      3      -6.4734      2.00000
      4      -6.3833      2.00000
      5      -4.7938      2.00000
      6      -4.7255      2.00000
      7       2.1862      2.00000
      8       3.3669      2.00000
      9       6.6701      0.00000
     10       7.2547      0.00000
     11      15.3031      0.00000
     12      16.5592      0.00000

 k-point   173 :      -0.2917   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9489      2.00000
      2      -9.7693      2.00000
      3      -6.4720      2.00000
      4      -6.3848      2.00000
      5      -4.7928      2.00000
      6      -4.7263      2.00000
      7       2.1841      2.00000
      8       3.3696      2.00000
      9       6.6858      0.00000
     10       7.2360      0.00000
     11      15.3029      0.00000
     12      16.5256      0.00000

 k-point   174 :       0.2500    0.4583    0.0000
  band No.  band energies     occupation 
      1      -9.9488      2.00000
      2      -9.7694      2.00000
      3      -6.4730      2.00000
      4      -6.3838      2.00000
      5      -4.7935      2.00000
      6      -4.7257      2.00000
      7       2.1847      2.00000
      8       3.3693      2.00000
      9       6.6742      0.00000
     10       7.2485      0.00000
     11      15.3031      0.00000
     12      16.5531      0.00000

 k-point   175 :      -0.4583   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9488      2.00000
      2      -9.7694      2.00000
      3      -6.4734      2.00000
      4      -6.3833      2.00000
      5      -4.7937      2.00000
      6      -4.7255      2.00000
      7       2.1854      2.00000
      8       3.3683      2.00000
      9       6.6695      0.00000
     10       7.2543      0.00000
     11      15.3031      0.00000
     12      16.5665      0.00000

 k-point   176 :       0.2917    0.4583    0.0000
  band No.  band energies     occupation 
      1      -9.9488      2.00000
      2      -9.7694      2.00000
      3      -6.4730      2.00000
      4      -6.3838      2.00000
      5      -4.7935      2.00000
      6      -4.7257      2.00000
      7       2.1858      2.00000
      8       3.3673      2.00000
      9       6.6750      0.00000
     10       7.2491      0.00000
     11      15.3030      0.00000
     12      16.5520      0.00000

 k-point   177 :      -0.2500   -0.2917    0.0000
  band No.  band energies     occupation 
      1      -9.9489      2.00000
      2      -9.7693      2.00000
      3      -6.4720      2.00000
      4      -6.3848      2.00000
      5      -4.7928      2.00000
      6      -4.7263      2.00000
      7       2.1838      2.00000
      8       3.3703      2.00000
      9       6.6856      0.00000
     10       7.2358      0.00000
     11      15.3029      0.00000
     12      16.5277      0.00000

 k-point   178 :      -0.4583    0.2917    0.0000
  band No.  band energies     occupation 
      1     -11.2759      2.00000
      2     -11.0732      2.00000
      3      -5.7424      2.00000
      4      -5.6299      2.00000
      5      -3.1065      2.00000
      6      -3.0341      2.00000
      7       0.6847      2.00000
      8       2.0830      2.00000
      9       8.1224      0.00000
     10       8.7933      0.00000
     11      13.6665      0.00000
     12      15.2938      0.00000

 k-point   179 :      -0.2917   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2759      2.00000
      2     -11.0731      2.00000
      3      -5.7420      2.00000
      4      -5.6302      2.00000
      5      -3.1063      2.00000
      6      -3.0343      2.00000
      7       0.6836      2.00000
      8       2.0846      2.00000
      9       8.1303      0.00000
     10       8.7827      0.00000
     11      13.6664      0.00000
     12      15.2943      0.00000

 k-point   180 :       0.1667   -0.4583    0.0000
  band No.  band energies     occupation 
      1     -11.2759      2.00000
      2     -11.0731      2.00000
      3      -5.7422      2.00000
      4      -5.6300      2.00000
      5      -3.1064      2.00000
      6      -3.0341      2.00000
      7       0.6836      2.00000
      8       2.0848      2.00000
      9       8.1233      0.00000
     10       8.7901      0.00000
     11      13.6666      0.00000
     12      15.2929      0.00000

 k-point   181 :       0.4583   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.2759      2.00000
      2     -11.0732      2.00000
      3      -5.7423      2.00000
      4      -5.6299      2.00000
      5      -3.1065      2.00000
      6      -3.0341      2.00000
      7       0.6840      2.00000
      8       2.0841      2.00000
      9       8.1211      0.00000
     10       8.7934      0.00000
     11      13.6666      0.00000
     12      15.2930      0.00000

 k-point   182 :       0.2917   -0.4583    0.0000
  band No.  band energies     occupation 
      1     -11.2759      2.00000
      2     -11.0732      2.00000
      3      -5.7422      2.00000
      4      -5.6300      2.00000
      5      -3.1064      2.00000
      6      -3.0342      2.00000
      7       0.6846      2.00000
      8       2.0831      2.00000
      9       8.1252      0.00000
     10       8.7900      0.00000
     11      13.6664      0.00000
     12      15.2943      0.00000

 k-point   183 :      -0.1667   -0.2917    0.0000
  band No.  band energies     occupation 
      1     -11.2759      2.00000
      2     -11.0731      2.00000
      3      -5.7420      2.00000
      4      -5.6302      2.00000
      5      -3.1063      2.00000
      6      -3.0343      2.00000
      7       0.6833      2.00000
      8       2.0851      2.00000
      9       8.1297      0.00000
     10       8.7827      0.00000
     11      13.6664      0.00000
     12      15.2938      0.00000

 k-point   184 :      -0.3750    0.2917    0.0000
  band No.  band energies     occupation 
      1     -12.3288      2.00000
      2     -12.1090      2.00000
      3      -4.8560      2.00000
      4      -4.7455      2.00000
      5      -1.5209      2.00000
      6      -1.4685      2.00000
      7      -0.5376      2.00000
      8       1.0028      2.00000
      9       9.5119      0.00000
     10      10.2772      0.00000
     11      12.3303      0.00000
     12      13.6317      0.00000

 k-point   185 :      -0.2917   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -12.3288      2.00000
      2     -12.1089      2.00000
      3      -4.8559      2.00000
      4      -4.7456      2.00000
      5      -1.5209      2.00000
      6      -1.4685      2.00000
      7      -0.5382      2.00000
      8       1.0037      2.00000
      9       9.5141      0.00000
     10      10.2734      0.00000
     11      12.3304      0.00000
     12      13.6316      0.00000

 k-point   186 :       0.0833   -0.3750    0.0000
  band No.  band energies     occupation 
      1     -12.3288      2.00000
      2     -12.1089      2.00000
      3      -4.8560      2.00000
      4      -4.7455      2.00000
      5      -1.5209      2.00000
      6      -1.4685      2.00000
      7      -0.5383      2.00000
      8       1.0039      2.00000
      9       9.5108      0.00000
     10      10.2767      0.00000
     11      12.3306      0.00000
     12      13.6305      0.00000

 k-point   187 :       0.3750   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -12.3288      2.00000
      2     -12.1089      2.00000
      3      -4.8560      2.00000
      4      -4.7455      2.00000
      5      -1.5209      2.00000
      6      -1.4685      2.00000
      7      -0.5380      2.00000
      8       1.0035      2.00000
      9       9.5104      0.00000
     10      10.2778      0.00000
     11      12.3305      0.00000
     12      13.6308      0.00000

 k-point   188 :       0.2917   -0.3750    0.0000
  band No.  band energies     occupation 
      1     -12.3288      2.00000
      2     -12.1090      2.00000
      3      -4.8560      2.00000
      4      -4.7455      2.00000
      5      -1.5209      2.00000
      6      -1.4685      2.00000
      7      -0.5376      2.00000
      8       1.0028      2.00000
      9       9.5131      0.00000
     10      10.2759      0.00000
     11      12.3303      0.00000
     12      13.6320      0.00000

 k-point   189 :      -0.0833   -0.2917    0.0000
  band No.  band energies     occupation 
      1     -12.3288      2.00000
      2     -12.1089      2.00000
      3      -4.8559      2.00000
      4      -4.7456      2.00000
      5      -1.5209      2.00000
      6      -1.4685      2.00000
      7      -0.5384      2.00000
      8       1.0040      2.00000
      9       9.5134      0.00000
     10      10.2737      0.00000
     11      12.3305      0.00000
     12      13.6311      0.00000

 k-point   190 :      -0.2917    0.2917    0.0000
  band No.  band energies     occupation 
      1     -13.0719      2.00000
      2     -12.8402      2.00000
      3      -3.7775      2.00000
      4      -3.6783      2.00000
      5      -1.4125      2.00000
      6      -0.6363      2.00000
      7      -0.5952      2.00000
      8       0.2149      2.00000
      9      10.8633      0.00000
     10      11.4000      0.00000
     11      11.5840      0.00000
     12      13.0753      0.00000

 k-point   191 :      -0.2917    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.0719      2.00000
      2     -12.8402      2.00000
      3      -3.7775      2.00000
      4      -3.6783      2.00000
      5      -1.4128      2.00000
      6      -0.6363      2.00000
      7      -0.5952      2.00000
      8       0.2153      2.00000
      9      10.8628      0.00000
     10      11.4001      0.00000
     11      11.5836      0.00000
     12      13.0747      0.00000

 k-point   192 :       0.0000   -0.2917    0.0000
  band No.  band energies     occupation 
      1     -13.0719      2.00000
      2     -12.8402      2.00000
      3      -3.7774      2.00000
      4      -3.6784      2.00000
      5      -1.4129      2.00000
      6      -0.6364      2.00000
      7      -0.5952      2.00000
      8       0.2155      2.00000
      9      10.8625      0.00000
     10      11.4002      0.00000
     11      11.5834      0.00000
     12      13.0743      0.00000

 k-point   193 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6219      2.00000
      2      -8.5363      2.00000
      3      -7.7786      2.00000
      4      -7.7374      2.00000
      5      -5.1260      2.00000
      6      -5.0340      2.00000
      7       3.4372      2.00000
      8       4.0133      2.00000
      9       5.8685      0.00000
     10       6.0073      0.00000
     11      16.4064      0.00000
     12      16.4338      0.00000

 k-point   194 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6238      2.00000
      2      -8.5341      2.00000
      3      -7.7802      2.00000
      4      -7.7361      2.00000
      5      -5.1258      2.00000
      6      -5.0340      2.00000
      7       3.4263      2.00000
      8       4.0297      2.00000
      9       5.8730      0.00000
     10       5.9961      0.00000
     11      16.3848      0.00000
     12      16.4913      0.00000

 k-point   195 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -8.6246      2.00000
      2      -8.5332      2.00000
      3      -7.7809      2.00000
      4      -7.7355      2.00000
      5      -5.1258      2.00000
      6      -5.0341      2.00000
      7       3.4216      2.00000
      8       4.0369      2.00000
      9       5.8753      0.00000
     10       5.9908      0.00000
     11      16.3784      0.00000
     12      16.4751      0.00000

 k-point   196 :       0.4583    0.3750    0.0000
  band No.  band energies     occupation 
      1      -9.7368      2.00000
      2      -9.5681      2.00000
      3      -7.6764      2.00000
      4      -7.5417      2.00000
      5      -3.4915      2.00000
      6      -3.4112      2.00000
      7       2.2637      2.00000
      8       3.1783      2.00000
      9       6.4736      0.00000
     10       7.0404      0.00000
     11      15.0956      0.00000
     12      15.5200      0.00000

 k-point   197 :      -0.3750   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.7371      2.00000
      2      -9.5678      2.00000
      3      -7.6763      2.00000
      4      -7.5418      2.00000
      5      -3.4914      2.00000
      6      -3.4112      2.00000
      7       2.2582      2.00000
      8       3.1869      2.00000
      9       6.4721      0.00000
     10       7.0371      0.00000
     11      15.0956      0.00000
     12      15.5200      0.00000

 k-point   198 :       0.1667    0.4583    0.0000
  band No.  band energies     occupation 
      1      -9.7372      2.00000
      2      -9.5677      2.00000
      3      -7.6765      2.00000
      4      -7.5416      2.00000
      5      -3.4915      2.00000
      6      -3.4112      2.00000
      7       2.2561      2.00000
      8       3.1907      2.00000
      9       6.4634      0.00000
     10       7.0439      0.00000
     11      15.0965      0.00000
     12      15.5176      0.00000

 k-point   199 :      -0.4583   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.7371      2.00000
      2      -9.5679      2.00000
      3      -7.6765      2.00000
      4      -7.5416      2.00000
      5      -3.4915      2.00000
      6      -3.4112      2.00000
      7       2.2585      2.00000
      8       3.1869      2.00000
      9       6.4651      0.00000
     10       7.0444      0.00000
     11      15.0964      0.00000
     12      15.5179      0.00000

 k-point   200 :       0.3750    0.4583    0.0000
  band No.  band energies     occupation 
      1      -9.7369      2.00000
      2      -9.5681      2.00000
      3      -7.6763      2.00000
      4      -7.5418      2.00000
      5      -3.4915      2.00000
      6      -3.4112      2.00000
      7       2.2636      2.00000
      8       3.1783      2.00000
      9       6.4759      0.00000
     10       7.0381      0.00000
     11      15.0953      0.00000
     12      15.5206      0.00000

 k-point   201 :      -0.1667   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -9.7373      2.00000
      2      -9.5677      2.00000
      3      -7.6763      2.00000
      4      -7.5418      2.00000
      5      -3.4914      2.00000
      6      -3.4112      2.00000
      7       2.2559      2.00000
      8       3.1907      2.00000
      9       6.4682      0.00000
     10       7.0390      0.00000
     11      15.0959      0.00000
     12      15.5191      0.00000

 k-point   202 :      -0.4583    0.3750    0.0000
  band No.  band energies     occupation 
      1     -10.8766      2.00000
      2     -10.6812      2.00000
      3      -7.0032      2.00000
      4      -6.8646      2.00000
      5      -2.0262      2.00000
      6      -1.9701      2.00000
      7       1.0653      2.00000
      8       2.3077      2.00000
      9       7.3006      0.00000
     10       8.1664      0.00000
     11      13.3590      0.00000
     12      13.6896      0.00000

 k-point   203 :      -0.3750   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8767      2.00000
      2     -10.6811      2.00000
      3      -7.0031      2.00000
      4      -6.8646      2.00000
      5      -2.0262      2.00000
      6      -1.9701      2.00000
      7       1.0629      2.00000
      8       2.3115      2.00000
      9       7.2972      0.00000
     10       8.1672      0.00000
     11      13.3594      0.00000
     12      13.6891      0.00000

 k-point   204 :       0.0833   -0.4583    0.0000
  band No.  band energies     occupation 
      1     -10.8768      2.00000
      2     -10.6811      2.00000
      3      -7.0032      2.00000
      4      -6.8646      2.00000
      5      -2.0262      2.00000
      6      -1.9701      2.00000
      7       1.0620      2.00000
      8       2.3131      2.00000
      9       7.2927      0.00000
     10       8.1709      0.00000
     11      13.3599      0.00000
     12      13.6883      0.00000

 k-point   205 :       0.4583   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8767      2.00000
      2     -10.6811      2.00000
      3      -7.0032      2.00000
      4      -6.8646      2.00000
      5      -2.0262      2.00000
      6      -1.9701      2.00000
      7       1.0631      2.00000
      8       2.3114      2.00000
      9       7.2946      0.00000
     10       8.1701      0.00000
     11      13.3597      0.00000
     12      13.6885      0.00000

 k-point   206 :       0.3750   -0.4583    0.0000
  band No.  band energies     occupation 
      1     -10.8767      2.00000
      2     -10.6812      2.00000
      3      -7.0032      2.00000
      4      -6.8646      2.00000
      5      -2.0262      2.00000
      6      -1.9701      2.00000
      7       1.0652      2.00000
      8       2.3077      2.00000
      9       7.3014      0.00000
     10       8.1655      0.00000
     11      13.3588      0.00000
     12      13.6898      0.00000

 k-point   207 :      -0.0833   -0.3750    0.0000
  band No.  band energies     occupation 
      1     -10.8768      2.00000
      2     -10.6811      2.00000
      3      -7.0031      2.00000
      4      -6.8646      2.00000
      5      -2.0262      2.00000
      6      -1.9701      2.00000
      7       1.0619      2.00000
      8       2.3131      2.00000
      9       7.2945      0.00000
     10       8.1689      0.00000
     11      13.3596      0.00000
     12      13.6887      0.00000

 k-point   208 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -11.7564      2.00000
      2     -11.5458      2.00000
      3      -6.0299      2.00000
      4      -5.9011      2.00000
      5      -1.2755      2.00000
      6      -1.2318      2.00000
      7       0.1030      2.00000
      8       1.5396      2.00000
      9       8.3746      0.00000
     10       9.2936      0.00000
     11      12.6963      0.00000
     12      12.9191      0.00000

 k-point   209 :      -0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7565      2.00000
      2     -11.5458      2.00000
      3      -6.0299      2.00000
      4      -5.9012      2.00000
      5      -1.2755      2.00000
      6      -1.2318      2.00000
      7       0.1020      2.00000
      8       1.5413      2.00000
      9       8.3713      0.00000
     10       9.2956      0.00000
     11      12.6982      0.00000
     12      12.9164      0.00000

 k-point   210 :       0.0000   -0.3750    0.0000
  band No.  band energies     occupation 
      1     -11.7565      2.00000
      2     -11.5458      2.00000
      3      -6.0299      2.00000
      4      -5.9012      2.00000
      5      -1.2755      2.00000
      6      -1.2318      2.00000
      7       0.1015      2.00000
      8       1.5421      2.00000
      9       8.3699      0.00000
     10       9.2964      0.00000
     11      12.6990      0.00000
     12      12.9152      0.00000

 k-point   211 :       0.4583    0.4583    0.0000
  band No.  band energies     occupation 
      1      -9.4820      2.00000
      2      -9.3886      2.00000
      3      -8.5532      2.00000
      4      -8.4838      2.00000
      5      -2.1981      2.00000
      6      -2.1409      2.00000
      7       2.2085      2.00000
      8       2.8109      2.00000
      9       6.3818      0.00000
     10       6.9375      0.00000
     11      13.2821      0.00000
     12      13.6652      0.00000

 k-point   212 :      -0.4583   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.4840      2.00000
      2      -9.3862      2.00000
      3      -8.5551      2.00000
      4      -8.4822      2.00000
      5      -2.1981      2.00000
      6      -2.1409      2.00000
      7       2.1964      2.00000
      8       2.8279      2.00000
      9       6.3624      0.00000
     10       6.9511      0.00000
     11      13.2821      0.00000
     12      13.6651      0.00000

 k-point   213 :       0.0833    0.4583    0.0000
  band No.  band energies     occupation 
      1      -9.4849      2.00000
      2      -9.3852      2.00000
      3      -8.5559      2.00000
      4      -8.4816      2.00000
      5      -2.1981      2.00000
      6      -2.1409      2.00000
      7       2.1912      2.00000
      8       2.8354      2.00000
      9       6.3540      0.00000
     10       6.9570      0.00000
     11      13.2821      0.00000
     12      13.6652      0.00000

 k-point   214 :      -0.4583    0.4583    0.0000
  band No.  band energies     occupation 
      1     -10.1888      2.00000
      2     -10.0119      2.00000
      3      -8.0810      2.00000
      4      -7.9356      2.00000
      5      -1.6103      2.00000
      6      -1.5655      2.00000
      7       1.6656      2.00000
      8       2.5783      2.00000
      9       6.6076      0.00000
     10       7.4021      0.00000
     11      12.5819      0.00000
     12      12.9327      0.00000

 k-point   215 :      -0.4583    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1890      2.00000
      2     -10.0116      2.00000
      3      -8.0811      2.00000
      4      -7.9356      2.00000
      5      -1.6103      2.00000
      6      -1.5655      2.00000
      7       1.6597      2.00000
      8       2.5876      2.00000
      9       6.5945      0.00000
     10       7.4112      0.00000
     11      12.5820      0.00000
     12      12.9326      0.00000

 k-point   216 :       0.0000   -0.4583    0.0000
  band No.  band energies     occupation 
      1     -10.1892      2.00000
      2     -10.0115      2.00000
      3      -8.0812      2.00000
      4      -7.9355      2.00000
      5      -1.6103      2.00000
      6      -1.5655      2.00000
      7       1.6570      2.00000
      8       2.5918      2.00000
      9       6.5886      0.00000
     10       7.4152      0.00000
     11      12.5820      0.00000
     12      12.9326      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
  9.752  12.958  -0.000  -0.000   0.000   0.000   0.000  -0.000
 12.958  17.216  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -3.933  -0.000   0.000   7.692   0.000  -0.000
 -0.000  -0.000  -0.000  -3.925  -0.000   0.000   7.681   0.000
  0.000   0.000   0.000  -0.000  -3.933  -0.000   0.000   7.692
  0.000   0.000   7.692   0.000  -0.000 -17.154  -0.000   0.000
  0.000   0.000   0.000   7.681   0.000  -0.000 -17.143  -0.000
 -0.000  -0.000  -0.000   0.000   7.692   0.000  -0.000 -17.154
 total augmentation occupancy for first ion, spin component:           1
  8.519  -3.831  -0.000   0.000   0.000   0.000   0.000   0.000
 -3.831   1.782  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   1.880   0.000  -0.000   0.175   0.000  -0.000
  0.000   0.000   0.000   1.210   0.000   0.000   0.074   0.000
  0.000   0.000  -0.000   0.000   1.880  -0.000   0.000   0.175
  0.000  -0.000   0.175   0.000  -0.000   0.018   0.000  -0.000
  0.000   0.000   0.000   0.074   0.000   0.000   0.005   0.000
  0.000   0.000  -0.000   0.000   0.175  -0.000   0.000   0.018


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


    CHARGE:  cpu time      0.0151: real time      0.0152
    FORLOC:  cpu time      0.0001: real time      0.0001
    FORNL :  cpu time      0.0338: real time      0.0339
    STRESS:  cpu time      0.2655: real time      0.2663
    FORCOR:  cpu time      0.0032: real time      0.0032
    FORHAR:  cpu time      0.0007: real time      0.0007
    MIXING:  cpu time      0.0002: real time      0.0002
    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    37.88133    37.88133    37.88133
  Ewald      96.86713    96.86010  -643.30588    -0.00320    -0.00000     0.00000
  Hartree   173.97534   173.97103  -152.03113    -0.00196    -0.00000    -0.00000
  E(xc)     -60.12063   -60.12067   -62.21790    -0.00002     0.00000     0.00000
  Local    -472.00978  -471.99865   557.39819     0.00505    -0.00000    -0.00000
  n-local   -15.18136   -15.18139   -13.67790    -0.00001    -0.00000     0.00000
  augment    -1.67090    -1.67086    -1.50984    -0.00003     0.00000    -0.00000
  Kinetic   244.87284   244.86908   278.70106    -0.00171     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.61396     4.60997     1.23793    -0.00188     0.00000     0.00000
  in kB     213.05889   212.87439    57.16405    -0.08661     0.00000     0.00000
  external pressure =      161.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       34.70
      direct lattice vectors                 reciprocal lattice vectors
     2.427296000  0.000000000  0.000000000     0.411981069  0.237857381 -0.000000000
    -1.213648000  2.102100000  0.000000000     0.000000000  0.475714761  0.000000000
     0.000000000  0.000000000  6.800000000     0.000000000 -0.000000000  0.147058824

  length of vectors
     2.427296000  2.427296001  6.800000000     0.475714762  0.475714761  0.147058824


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.131E-02 0.145E-02 -.974E-09   0.976E-03 -.109E-02 -.191E-13   -.229E-03 0.250E-03 -.107E-23   0.484E-06 -.315E-05 -.667E-13
   0.138E-02 -.152E-02 -.203E-09   -.199E-02 0.217E-02 -.189E-13   -.241E-03 0.249E-03 0.538E-24   0.146E-05 0.628E-06 -.675E-13
   0.131E-02 -.146E-02 -.127E-06   -.971E-03 0.109E-02 0.190E-13   0.229E-03 -.250E-03 0.964E-24   -.484E-06 0.315E-05 0.731E-13
   -.138E-02 0.152E-02 -.268E-07   0.199E-02 -.217E-02 0.190E-13   0.241E-03 -.249E-03 -.306E-24   -.146E-05 -.628E-06 0.737E-13
 -----------------------------------------------------------------------------------------------
   -.781E-05 -.726E-06 -.155E-06   -.505E-14 -.137E-14 -.374E-19   0.271E-19 -.108E-18 0.128E-24   -.947E-12 -.159E-09 0.127E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000565      0.000609     -0.000000
      1.21365      0.70070      0.00000        -0.000852      0.000898     -0.000000
      2.41713      0.01105      3.40000         0.000565     -0.000609      0.000000
     -0.01017      1.41245      3.40000         0.000852     -0.000898      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.69169254 eV

  energy  without entropy=      -36.69169254  energy(sigma->0) =      -36.69169254



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


    POTLOK:  cpu time      0.0040: real time      0.0040


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


 stress matrix after NEB project (eV)
      4.61396     -0.00188      0.00000
     -0.00188      4.60997      0.00000
      0.00000      0.00000      1.23793
  FORCES: max atom, RMS     0.001238    0.001054
  FORCE total and by dimension    0.002108    0.000898
  Stress total and by dimension    6.638745    4.613963
     LOOP+:  cpu time      7.1516: real time      7.1790
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    36166. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3416. kBytes
   fftplans                                :        391. kBytes
   grid                                    :        573. kBytes
   one-center                              :          3. kBytes
   wavefun                                 :       1783. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        8.219
                            User time (sec):        7.960
                          System time (sec):        0.259
                         Elapsed time (sec):        8.361
  
                   Maximum memory used (kb):       64348.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         5251
                          Major page faults:            0
                 Voluntary context switches:         1191
