 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 01 2018 10:38:23) complex          
  
 executed on             LinuxIFC date 2020.09.04  14:04:11
 running on  160 total cores
 distrk:  each k-point on  160 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   16 groups


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


 INCAR:
 POTCAR:    PAW_PBE Nb_sv 25May2007               
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Sr_sv 07Sep2000               
 POTCAR:    PAW_PBE Ti_sv 26Sep2005               
 POTCAR:    PAW_PBE Nb_sv 25May2007               
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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
 
 POTCAR:    PAW_PBE Sr_sv 07Sep2000               
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Ti_sv 26Sep2005               
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Nb_sv 25May2007               :
 energy of atom  1       EATOM=-1555.1913
 kinetic energy error for atom=    0.0049 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0194 (will be added to EATOM!!)
  PAW_PBE Sr_sv 07Sep2000               :
 energy of atom  3       EATOM= -843.0319
 kinetic energy error for atom=    0.0008 (will be added to EATOM!!)
  PAW_PBE Ti_sv 26Sep2005               :
 energy of atom  4       EATOM=-1588.0892
 kinetic energy error for atom=    0.0036 (will be added to EATOM!!)
 
 
 POSCAR: Nb  O Sr Ti                             
  positions in direct lattice
  velocities in cartesian coordinates

 METAGGA = SCAN     LMAXTAU =  6    LMIXTAU =  F

 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.571-  25 1.95  29 1.95  25 1.95  29 1.95  22 2.02  30 2.06  49 3.36  49 3.36
                            49 3.36  49 3.36  45 3.47  45 3.47  45 3.47  45 3.47
   2  0.500  0.500  0.314-  15 1.96  17 1.96  17 1.96  15 1.96  14 1.96  19 2.07  48 3.42  48 3.42
                            48 3.42  48 3.42  56 3.53  56 3.53  56 3.53  56 3.53
   3  0.500  0.500  0.365-   7 1.95  20 1.95   7 1.95  20 1.95  19 2.03  21 2.05  47 3.44  47 3.44
                            47 3.44  47 3.44  48 3.46  48 3.46  48 3.46  48 3.46
   4  0.500  0.500  0.519-  38 1.95  39 1.95  38 1.95  39 1.95  30 2.06  24 2.06  45 3.42  45 3.42
                            45 3.42  45 3.42  44 3.45  44 3.45  44 3.45  44 3.45
   5  0.500  0.500  0.417-  34 1.95  43 1.95  34 1.95  43 1.95  21 2.05  18 2.05  55 3.44  55 3.44
                            55 3.44  55 3.44  47 3.45  47 3.45  47 3.45  47 3.45
   6  0.500  0.500  0.468-   9 1.95  13 1.95   9 1.95  13 1.95  18 2.04  24 2.05  44 3.44  44 3.44
                            44 3.44  44 3.44  55 3.44  55 3.44  55 3.44  55 3.44
   7  0.500  0.000  0.366-   3 1.95   3 1.95  47 2.82  47 2.82  48 2.86  48 2.86
   8  0.500  0.000  0.216-  58 1.96  58 1.96  50 2.69  50 2.69  51 2.82  51 2.82
   9  0.500  0.000  0.468-   6 1.95   6 1.95  44 2.83  44 2.83  55 2.83  55 2.83
  10  0.500  0.500  0.240-  57 1.87  58 2.04  50 2.77  50 2.77  50 2.77  50 2.77
  11  0.000  0.500  0.265-  57 1.96  57 1.96  56 2.62  56 2.62  50 2.87  50 2.87
  12  0.500  0.000  0.265-  57 1.96  57 1.96  56 2.62  56 2.62  50 2.87  50 2.87
  13  0.000  0.500  0.468-   6 1.95   6 1.95  44 2.83  44 2.83  55 2.83  55 2.83
  14  0.500  0.500  0.290-   2 1.96  57 2.09  56 2.77  56 2.77  56 2.77  56 2.77
  15  0.000  0.500  0.315-   2 1.96   2 1.96  48 2.76  48 2.76  56 3.00  56 3.00
  16  0.000  0.500  0.216-  58 1.96  58 1.96  50 2.69  50 2.69  51 2.82  51 2.82
  17  0.500  0.000  0.315-   2 1.96   2 1.96  48 2.76  48 2.76  56 3.00  56 3.00
  18  0.500  0.500  0.442-   6 2.04   5 2.05  55 2.76  55 2.76  55 2.76  55 2.76
  19  0.500  0.500  0.340-   3 2.03   2 2.07  48 2.76  48 2.76  48 2.76  48 2.76
  20  0.000  0.500  0.366-   3 1.95   3 1.95  47 2.82  47 2.82  48 2.86  48 2.86
  21  0.500  0.500  0.391-   5 2.05   3 2.05  47 2.76  47 2.76  47 2.76  47 2.76
  22  0.500  0.500  0.596-   1 2.02  49 2.77  49 2.77  49 2.77  49 2.77
  23  0.500  0.500  0.191-  58 1.88  59 2.01  51 2.76  51 2.76  51 2.76  51 2.76
  24  0.500  0.500  0.493-   6 2.05   4 2.06  44 2.76  44 2.76  44 2.76  44 2.76
  25  0.500  0.000  0.570-   1 1.95   1 1.95  49 2.75  49 2.75  45 2.86  45 2.86
  26  0.500  0.500  0.995-  62 1.90  46 2.77  46 2.77  46 2.77  46 2.77
  27  0.000  0.500  0.020-  62 1.95  62 1.95  46 2.62  46 2.62  54 2.79  54 2.79
  28  0.500  0.000  0.020-  62 1.95  62 1.95  46 2.62  46 2.62  54 2.79  54 2.79
  29  0.000  0.500  0.570-   1 1.95   1 1.95  49 2.75  49 2.75  45 2.86  45 2.86
  30  0.500  0.500  0.545-   4 2.06   1 2.06  45 2.76  45 2.76  45 2.76  45 2.76
  31  0.500  0.500  0.044-  61 1.92  62 2.03  54 2.76  54 2.76  54 2.76  54 2.76
  32  0.000  0.500  0.069-  61 1.95  61 1.95  53 2.74  53 2.74  54 2.75  54 2.75
  33  0.500  0.000  0.069-  61 1.95  61 1.95  53 2.74  53 2.74  54 2.75  54 2.75
  34  0.500  0.000  0.417-   5 1.95   5 1.95  55 2.83  55 2.83  47 2.84  47 2.84
  35  0.500  0.500  0.093-  60 1.91  61 1.99  53 2.76  53 2.76  53 2.76  53 2.76
  36  0.000  0.500  0.118-  60 1.95  60 1.95  52 2.73  52 2.73  53 2.78  53 2.78
  37  0.500  0.000  0.118-  60 1.95  60 1.95  52 2.73  52 2.73  53 2.78  53 2.78
  38  0.500  0.000  0.519-   4 1.95   4 1.95  45 2.81  45 2.81  44 2.84  44 2.84
  39  0.000  0.500  0.519-   4 1.95   4 1.95  45 2.81  45 2.81  44 2.84  44 2.84
  40  0.500  0.500  0.142-  59 1.90  60 2.00  52 2.76  52 2.76  52 2.76  52 2.76
  41  0.000  0.500  0.167-  59 1.95  59 1.95  51 2.72  51 2.72  52 2.80  52 2.80
  42  0.500  0.000  0.167-  59 1.95  59 1.95  51 2.72  51 2.72  52 2.80  52 2.80
  43  0.000  0.500  0.417-   5 1.95   5 1.95  55 2.83  55 2.83  47 2.84  47 2.84
  44  0.000  0.000  0.493-  24 2.76  24 2.76  24 2.76  24 2.76  13 2.83   9 2.83   9 2.83  13 2.83
                            38 2.84  39 2.84  38 2.84  39 2.84   6 3.44   6 3.44   6 3.44   6 3.44
  45  0.000  0.000  0.544-  30 2.76  30 2.76  30 2.76  30 2.76  39 2.81  39 2.81  38 2.81  38 2.81
                            25 2.86  29 2.86  29 2.86  25 2.86   4 3.42   4 3.42   4 3.42   4 3.42
  46  0.000  0.000  0.998-  27 2.62  28 2.62  27 2.62  28 2.62  26 2.77  26 2.77  26 2.77  26 2.77
                            62 3.24  62 3.24  62 3.24  62 3.24  54 3.74
  47  0.000  0.000  0.391-  21 2.76  21 2.76  21 2.76  21 2.76  20 2.82   7 2.82   7 2.82  20 2.82
                            34 2.84  43 2.84  34 2.84  43 2.84   3 3.44   3 3.44   3 3.44   3 3.44
  48  0.000  0.000  0.339-  15 2.76  17 2.76  15 2.76  17 2.76  19 2.76  19 2.76  19 2.76  19 2.76
                             7 2.86   7 2.86  20 2.86  20 2.86   2 3.42   2 3.42   2 3.42   2 3.42
  49  0.000  0.000  0.594-  25 2.75  29 2.75  29 2.75  25 2.75  22 2.77  22 2.77  22 2.77  22 2.77
                             1 3.36   1 3.36   1 3.36   1 3.36  45 4.01
  50  0.000  0.000  0.239-   8 2.69  16 2.69  16 2.69   8 2.69  10 2.77  10 2.77  10 2.77  10 2.77
                            12 2.87  11 2.87  12 2.87  11 2.87  58 3.37  58 3.37  58 3.37  58 3.37
  51  0.000  0.000  0.190-  41 2.72  42 2.72  41 2.72  42 2.72  23 2.76  23 2.76  23 2.76  23 2.76
                             8 2.82  16 2.82  16 2.82   8 2.82  59 3.38  59 3.38  59 3.38  59 3.38
  52  0.000  0.000  0.141-  36 2.73  37 2.73  36 2.73  37 2.73  40 2.76  40 2.76  40 2.76  40 2.76
                            41 2.80  42 2.80  42 2.80  41 2.80  59 3.38  59 3.38  59 3.38  59 3.38
  53  0.000  0.000  0.093-  32 2.74  33 2.74  32 2.74  33 2.74  35 2.76  35 2.76  35 2.76  35 2.76
                            36 2.78  37 2.78  37 2.78  36 2.78  60 3.37  60 3.37  60 3.37  60 3.37
  54  0.000  0.000  0.045-  32 2.75  33 2.75  32 2.75  33 2.75  31 2.76  31 2.76  31 2.76  31 2.76
                            28 2.79  27 2.79  28 2.79  27 2.79  61 3.35  61 3.35  61 3.35  61 3.35
  55  0.000  0.000  0.442-  18 2.76  18 2.76  18 2.76  18 2.76  43 2.83  43 2.83  34 2.83  34 2.83
                             9 2.83  13 2.83  13 2.83   9 2.83   5 3.44   5 3.44   5 3.44   5 3.44
  56  0.000  0.000  0.287-  11 2.62  12 2.62  11 2.62  12 2.62  14 2.77  14 2.77  14 2.77  14 2.77
                            15 3.00  17 3.00  17 3.00  15 3.00  57 3.33  57 3.33  57 3.33  57 3.33
  57  0.500  0.500  0.263-  10 1.87  11 1.96  12 1.96  12 1.96  11 1.96  14 2.09  56 3.33  56 3.33
                            56 3.33  56 3.33  50 3.40  50 3.40  50 3.40  50 3.40
  58  0.500  0.500  0.215-  23 1.88  16 1.96   8 1.96   8 1.96  16 1.96  10 2.04  50 3.37  50 3.37
                            50 3.37  50 3.37  51 3.38  51 3.38  51 3.38  51 3.38
  59  0.500  0.500  0.166-  40 1.90  41 1.95  42 1.95  42 1.95  41 1.95  23 2.01  52 3.38  52 3.38
                            52 3.38  52 3.38  51 3.38  51 3.38  51 3.38  51 3.38
  60  0.500  0.500  0.117-  35 1.91  36 1.95  37 1.95  37 1.95  36 1.95  40 2.00  53 3.37  53 3.37
                            53 3.37  53 3.37  52 3.39  52 3.39  52 3.39  52 3.39
  61  0.500  0.500  0.068-  31 1.92  32 1.95  33 1.95  33 1.95  32 1.95  35 1.99  54 3.35  54 3.35
                            54 3.35  54 3.35  53 3.39  53 3.39  53 3.39  53 3.39
  62  0.500  0.500  0.019-  26 1.90  27 1.95  28 1.95  28 1.95  27 1.95  31 2.03  46 3.24  46 3.24
                            46 3.24  46 3.24  54 3.44  54 3.44  54 3.44  54 3.44
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     3.9080000000
 C/A-ratio  =    20.4708290686
  
  Lattice vectors:
  
 A1 = (   3.9080000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.9080000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  80.0000000000)


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

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_4v.


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 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: KPOINTS file                            

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     91 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.041667  0.000000  0.000000      4.000000
  0.083333  0.000000  0.000000      4.000000
  0.125000  0.000000  0.000000      4.000000
  0.166667  0.000000  0.000000      4.000000
  0.208333  0.000000  0.000000      4.000000
  0.250000  0.000000  0.000000      4.000000
  0.291667  0.000000  0.000000      4.000000
  0.333333  0.000000  0.000000      4.000000
  0.375000  0.000000  0.000000      4.000000
  0.416667  0.000000  0.000000      4.000000
  0.458333  0.000000  0.000000      4.000000
  0.500000  0.000000  0.000000      2.000000
  0.041667  0.041667  0.000000      4.000000
  0.083333  0.041667  0.000000      8.000000
  0.125000  0.041667  0.000000      8.000000
  0.166667  0.041667  0.000000      8.000000
  0.208333  0.041667  0.000000      8.000000
  0.250000  0.041667  0.000000      8.000000
  0.291667  0.041667  0.000000      8.000000
  0.333333  0.041667  0.000000      8.000000
  0.375000  0.041667  0.000000      8.000000
  0.416667  0.041667  0.000000      8.000000
  0.458333  0.041667  0.000000      8.000000
  0.500000  0.041667  0.000000      4.000000
  0.083333  0.083333  0.000000      4.000000
  0.125000  0.083333  0.000000      8.000000
  0.166667  0.083333  0.000000      8.000000
  0.208333  0.083333  0.000000      8.000000
  0.250000  0.083333  0.000000      8.000000
  0.291667  0.083333  0.000000      8.000000
  0.333333  0.083333  0.000000      8.000000
  0.375000  0.083333  0.000000      8.000000
  0.416667  0.083333  0.000000      8.000000
  0.458333  0.083333  0.000000      8.000000
  0.500000  0.083333  0.000000      4.000000
  0.125000  0.125000  0.000000      4.000000
  0.166667  0.125000  0.000000      8.000000
  0.208333  0.125000  0.000000      8.000000
  0.250000  0.125000  0.000000      8.000000
  0.291667  0.125000  0.000000      8.000000
  0.333333  0.125000  0.000000      8.000000
  0.375000  0.125000  0.000000      8.000000
  0.416667  0.125000  0.000000      8.000000
  0.458333  0.125000  0.000000      8.000000
  0.500000  0.125000  0.000000      4.000000
  0.166667  0.166667  0.000000      4.000000
  0.208333  0.166667  0.000000      8.000000
  0.250000  0.166667  0.000000      8.000000
  0.291667  0.166667  0.000000      8.000000
  0.333333  0.166667  0.000000      8.000000
  0.375000  0.166667  0.000000      8.000000
  0.416667  0.166667  0.000000      8.000000
  0.458333  0.166667  0.000000      8.000000
  0.500000  0.166667  0.000000      4.000000
  0.208333  0.208333  0.000000      4.000000
  0.250000  0.208333  0.000000      8.000000
  0.291667  0.208333  0.000000      8.000000
  0.333333  0.208333  0.000000      8.000000
  0.375000  0.208333  0.000000      8.000000
  0.416667  0.208333  0.000000      8.000000
  0.458333  0.208333  0.000000      8.000000
  0.500000  0.208333  0.000000      4.000000
  0.250000  0.250000  0.000000      4.000000
  0.291667  0.250000  0.000000      8.000000
  0.333333  0.250000  0.000000      8.000000
  0.375000  0.250000  0.000000      8.000000
  0.416667  0.250000  0.000000      8.000000
  0.458333  0.250000  0.000000      8.000000
  0.500000  0.250000  0.000000      4.000000
  0.291667  0.291667  0.000000      4.000000
  0.333333  0.291667  0.000000      8.000000
  0.375000  0.291667  0.000000      8.000000
  0.416667  0.291667  0.000000      8.000000
  0.458333  0.291667  0.000000      8.000000
  0.500000  0.291667  0.000000      4.000000
  0.333333  0.333333  0.000000      4.000000
  0.375000  0.333333  0.000000      8.000000
  0.416667  0.333333  0.000000      8.000000
  0.458333  0.333333  0.000000      8.000000
  0.500000  0.333333  0.000000      4.000000
  0.375000  0.375000  0.000000      4.000000
  0.416667  0.375000  0.000000      8.000000
  0.458333  0.375000  0.000000      8.000000
  0.500000  0.375000  0.000000      4.000000
  0.416667  0.416667  0.000000      4.000000
  0.458333  0.416667  0.000000      8.000000
  0.500000  0.416667  0.000000      4.000000
  0.458333  0.458333  0.000000      4.000000
  0.500000  0.458333  0.000000      4.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.010662  0.000000  0.000000      4.000000
  0.021324  0.000000  0.000000      4.000000
  0.031986  0.000000  0.000000      4.000000
  0.042648  0.000000  0.000000      4.000000
  0.053309  0.000000  0.000000      4.000000
  0.063971  0.000000  0.000000      4.000000
  0.074633  0.000000  0.000000      4.000000
  0.085295  0.000000  0.000000      4.000000
  0.095957  0.000000  0.000000      4.000000
  0.106619  0.000000  0.000000      4.000000
  0.117281  0.000000  0.000000      4.000000
  0.127943  0.000000  0.000000      2.000000
  0.010662  0.010662  0.000000      4.000000
  0.021324  0.010662  0.000000      8.000000
  0.031986  0.010662  0.000000      8.000000
  0.042648  0.010662  0.000000      8.000000
  0.053309  0.010662  0.000000      8.000000
  0.063971  0.010662  0.000000      8.000000
  0.074633  0.010662  0.000000      8.000000
  0.085295  0.010662  0.000000      8.000000
  0.095957  0.010662  0.000000      8.000000
  0.106619  0.010662  0.000000      8.000000
  0.117281  0.010662  0.000000      8.000000
  0.127943  0.010662  0.000000      4.000000
  0.021324  0.021324  0.000000      4.000000
  0.031986  0.021324  0.000000      8.000000
  0.042648  0.021324  0.000000      8.000000
  0.053309  0.021324  0.000000      8.000000
  0.063971  0.021324  0.000000      8.000000
  0.074633  0.021324  0.000000      8.000000
  0.085295  0.021324  0.000000      8.000000
  0.095957  0.021324  0.000000      8.000000
  0.106619  0.021324  0.000000      8.000000
  0.117281  0.021324  0.000000      8.000000
  0.127943  0.021324  0.000000      4.000000
  0.031986  0.031986  0.000000      4.000000
  0.042648  0.031986  0.000000      8.000000
  0.053309  0.031986  0.000000      8.000000
  0.063971  0.031986  0.000000      8.000000
  0.074633  0.031986  0.000000      8.000000
  0.085295  0.031986  0.000000      8.000000
  0.095957  0.031986  0.000000      8.000000
  0.106619  0.031986  0.000000      8.000000
  0.117281  0.031986  0.000000      8.000000
  0.127943  0.031986  0.000000      4.000000
  0.042648  0.042648  0.000000      4.000000
  0.053309  0.042648  0.000000      8.000000
  0.063971  0.042648  0.000000      8.000000
  0.074633  0.042648  0.000000      8.000000
  0.085295  0.042648  0.000000      8.000000
  0.095957  0.042648  0.000000      8.000000
  0.106619  0.042648  0.000000      8.000000
  0.117281  0.042648  0.000000      8.000000
  0.127943  0.042648  0.000000      4.000000
  0.053309  0.053309  0.000000      4.000000
  0.063971  0.053309  0.000000      8.000000
  0.074633  0.053309  0.000000      8.000000
  0.085295  0.053309  0.000000      8.000000
  0.095957  0.053309  0.000000      8.000000
  0.106619  0.053309  0.000000      8.000000
  0.117281  0.053309  0.000000      8.000000
  0.127943  0.053309  0.000000      4.000000
  0.063971  0.063971  0.000000      4.000000
  0.074633  0.063971  0.000000      8.000000
  0.085295  0.063971  0.000000      8.000000
  0.095957  0.063971  0.000000      8.000000
  0.106619  0.063971  0.000000      8.000000
  0.117281  0.063971  0.000000      8.000000
  0.127943  0.063971  0.000000      4.000000
  0.074633  0.074633  0.000000      4.000000
  0.085295  0.074633  0.000000      8.000000
  0.095957  0.074633  0.000000      8.000000
  0.106619  0.074633  0.000000      8.000000
  0.117281  0.074633  0.000000      8.000000
  0.127943  0.074633  0.000000      4.000000
  0.085295  0.085295  0.000000      4.000000
  0.095957  0.085295  0.000000      8.000000
  0.106619  0.085295  0.000000      8.000000
  0.117281  0.085295  0.000000      8.000000
  0.127943  0.085295  0.000000      4.000000
  0.095957  0.095957  0.000000      4.000000
  0.106619  0.095957  0.000000      8.000000
  0.117281  0.095957  0.000000      8.000000
  0.127943  0.095957  0.000000      4.000000
  0.106619  0.106619  0.000000      4.000000
  0.117281  0.106619  0.000000      8.000000
  0.127943  0.106619  0.000000      4.000000
  0.117281  0.117281  0.000000      4.000000
  0.127943  0.117281  0.000000      4.000000
  0.127943  0.127943  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     91   k-points in BZ     NKDIM =     91   number of bands    NBANDS=    304
   number of dos      NEDOS =    301   number of ions     NIONS =     62
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 567000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 217866
   dimension x,y,z NGX =    30 NGY =   30 NGZ =  630
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF= 1260
   support grid    NGXF=   120 NGYF=  120 NGZF= 2520
   ions per type =               6  37  13   6
   NGX,Y,Z   is equivalent  to a cutoff of  12.76, 12.76, 13.09 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.52, 25.52, 26.18 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Nb  O Sr Ti                             

 Startparameter for this run:
   NWRITE =      1    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  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   7.47  7.47152.98*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  8; NELMDL= -8     # of ELM steps 
   EDIFF  = 0.3E-04   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     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.1E-01   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  = 0.1000    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 =****** mass=  -0.349E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  92.91 16.00 87.62 47.88
  Ionic Valenz
   ZVAL   =  13.00  6.00 10.00 12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     502.0000    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
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.00
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.25E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      19.71       132.99
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.217054  2.299898 20.153214  1.481219
  Thomas-Fermi vector in A             =   2.352387
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      T    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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



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


 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           53
 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  =   0.10


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


  energy-cutoff  :      550.00
  volume of cell :     1221.80
      direct lattice vectors                 reciprocal lattice vectors
     3.908000000  0.000000000  0.000000000     0.255885363  0.000000000  0.000000000
     0.000000000  3.908000000  0.000000000     0.000000000  0.255885363  0.000000000
     0.000000000  0.000000000 80.000000000     0.000000000  0.000000000  0.012500000

  length of vectors
     3.908000000  3.908000000 80.000000000     0.255885363  0.255885363  0.012500000


 
 k-points in units of 2pi/SCALE and weight: KPOINTS file                            
   0.00000000  0.00000000  0.00000000       0.002
   0.01066189  0.00000000  0.00000000       0.007
   0.02132378  0.00000000  0.00000000       0.007
   0.03198567  0.00000000  0.00000000       0.007
   0.04264756  0.00000000  0.00000000       0.007
   0.05330945  0.00000000  0.00000000       0.007
   0.06397134  0.00000000  0.00000000       0.007
   0.07463323  0.00000000  0.00000000       0.007
   0.08529512  0.00000000  0.00000000       0.007
   0.09595701  0.00000000  0.00000000       0.007
   0.10661890  0.00000000  0.00000000       0.007
   0.11728079  0.00000000  0.00000000       0.007
   0.12794268  0.00000000  0.00000000       0.003
   0.01066189  0.01066189  0.00000000       0.007
   0.02132378  0.01066189  0.00000000       0.014
   0.03198567  0.01066189  0.00000000       0.014
   0.04264756  0.01066189  0.00000000       0.014
   0.05330945  0.01066189  0.00000000       0.014
   0.06397134  0.01066189  0.00000000       0.014
   0.07463323  0.01066189  0.00000000       0.014
   0.08529512  0.01066189  0.00000000       0.014
   0.09595701  0.01066189  0.00000000       0.014
   0.10661890  0.01066189  0.00000000       0.014
   0.11728079  0.01066189  0.00000000       0.014
   0.12794268  0.01066189  0.00000000       0.007
   0.02132378  0.02132378  0.00000000       0.007
   0.03198567  0.02132378  0.00000000       0.014
   0.04264756  0.02132378  0.00000000       0.014
   0.05330945  0.02132378  0.00000000       0.014
   0.06397134  0.02132378  0.00000000       0.014
   0.07463323  0.02132378  0.00000000       0.014
   0.08529512  0.02132378  0.00000000       0.014
   0.09595701  0.02132378  0.00000000       0.014
   0.10661890  0.02132378  0.00000000       0.014
   0.11728079  0.02132378  0.00000000       0.014
   0.12794268  0.02132378  0.00000000       0.007
   0.03198567  0.03198567  0.00000000       0.007
   0.04264756  0.03198567  0.00000000       0.014
   0.05330945  0.03198567  0.00000000       0.014
   0.06397134  0.03198567  0.00000000       0.014
   0.07463323  0.03198567  0.00000000       0.014
   0.08529512  0.03198567  0.00000000       0.014
   0.09595701  0.03198567  0.00000000       0.014
   0.10661890  0.03198567  0.00000000       0.014
   0.11728079  0.03198567  0.00000000       0.014
   0.12794268  0.03198567  0.00000000       0.007
   0.04264756  0.04264756  0.00000000       0.007
   0.05330945  0.04264756  0.00000000       0.014
   0.06397134  0.04264756  0.00000000       0.014
   0.07463323  0.04264756  0.00000000       0.014
   0.08529512  0.04264756  0.00000000       0.014
   0.09595701  0.04264756  0.00000000       0.014
   0.10661890  0.04264756  0.00000000       0.014
   0.11728079  0.04264756  0.00000000       0.014
   0.12794268  0.04264756  0.00000000       0.007
   0.05330945  0.05330945  0.00000000       0.007
   0.06397134  0.05330945  0.00000000       0.014
   0.07463323  0.05330945  0.00000000       0.014
   0.08529512  0.05330945  0.00000000       0.014
   0.09595701  0.05330945  0.00000000       0.014
   0.10661890  0.05330945  0.00000000       0.014
   0.11728079  0.05330945  0.00000000       0.014
   0.12794268  0.05330945  0.00000000       0.007
   0.06397134  0.06397134  0.00000000       0.007
   0.07463323  0.06397134  0.00000000       0.014
   0.08529512  0.06397134  0.00000000       0.014
   0.09595701  0.06397134  0.00000000       0.014
   0.10661890  0.06397134  0.00000000       0.014
   0.11728079  0.06397134  0.00000000       0.014
   0.12794268  0.06397134  0.00000000       0.007
   0.07463323  0.07463323  0.00000000       0.007
   0.08529512  0.07463323  0.00000000       0.014
   0.09595701  0.07463323  0.00000000       0.014
   0.10661890  0.07463323  0.00000000       0.014
   0.11728079  0.07463323  0.00000000       0.014
   0.12794268  0.07463323  0.00000000       0.007
   0.08529512  0.08529512  0.00000000       0.007
   0.09595701  0.08529512  0.00000000       0.014
   0.10661890  0.08529512  0.00000000       0.014
   0.11728079  0.08529512  0.00000000       0.014
   0.12794268  0.08529512  0.00000000       0.007
   0.09595701  0.09595701  0.00000000       0.007
   0.10661890  0.09595701  0.00000000       0.014
   0.11728079  0.09595701  0.00000000       0.014
   0.12794268  0.09595701  0.00000000       0.007
   0.10661890  0.10661890  0.00000000       0.007
   0.11728079  0.10661890  0.00000000       0.014
   0.12794268  0.10661890  0.00000000       0.007
   0.11728079  0.11728079  0.00000000       0.007
   0.12794268  0.11728079  0.00000000       0.007
   0.12794268  0.12794268  0.00000000       0.002
 
 k-points in reciprocal lattice and weights: KPOINTS file                            
   0.00000000  0.00000000  0.00000000       0.002
   0.04166667  0.00000000  0.00000000       0.007
   0.08333333  0.00000000  0.00000000       0.007
   0.12500000  0.00000000  0.00000000       0.007
   0.16666667  0.00000000  0.00000000       0.007
   0.20833333  0.00000000  0.00000000       0.007
   0.25000000  0.00000000  0.00000000       0.007
   0.29166667  0.00000000  0.00000000       0.007
   0.33333333  0.00000000  0.00000000       0.007
   0.37500000  0.00000000  0.00000000       0.007
   0.41666667  0.00000000  0.00000000       0.007
   0.45833333  0.00000000  0.00000000       0.007
   0.50000000  0.00000000  0.00000000       0.003
   0.04166667  0.04166667  0.00000000       0.007
   0.08333333  0.04166667  0.00000000       0.014
   0.12500000  0.04166667  0.00000000       0.014
   0.16666667  0.04166667  0.00000000       0.014
   0.20833333  0.04166667  0.00000000       0.014
   0.25000000  0.04166667  0.00000000       0.014
   0.29166667  0.04166667  0.00000000       0.014
   0.33333333  0.04166667  0.00000000       0.014
   0.37500000  0.04166667  0.00000000       0.014
   0.41666667  0.04166667  0.00000000       0.014
   0.45833333  0.04166667  0.00000000       0.014
   0.50000000  0.04166667  0.00000000       0.007
   0.08333333  0.08333333  0.00000000       0.007
   0.12500000  0.08333333  0.00000000       0.014
   0.16666667  0.08333333  0.00000000       0.014
   0.20833333  0.08333333  0.00000000       0.014
   0.25000000  0.08333333  0.00000000       0.014
   0.29166667  0.08333333  0.00000000       0.014
   0.33333333  0.08333333  0.00000000       0.014
   0.37500000  0.08333333  0.00000000       0.014
   0.41666667  0.08333333  0.00000000       0.014
   0.45833333  0.08333333  0.00000000       0.014
   0.50000000  0.08333333  0.00000000       0.007
   0.12500000  0.12500000  0.00000000       0.007
   0.16666667  0.12500000  0.00000000       0.014
   0.20833333  0.12500000  0.00000000       0.014
   0.25000000  0.12500000  0.00000000       0.014
   0.29166667  0.12500000  0.00000000       0.014
   0.33333333  0.12500000  0.00000000       0.014
   0.37500000  0.12500000  0.00000000       0.014
   0.41666667  0.12500000  0.00000000       0.014
   0.45833333  0.12500000  0.00000000       0.014
   0.50000000  0.12500000  0.00000000       0.007
   0.16666667  0.16666667  0.00000000       0.007
   0.20833333  0.16666667  0.00000000       0.014
   0.25000000  0.16666667  0.00000000       0.014
   0.29166667  0.16666667  0.00000000       0.014
   0.33333333  0.16666667  0.00000000       0.014
   0.37500000  0.16666667  0.00000000       0.014
   0.41666667  0.16666667  0.00000000       0.014
   0.45833333  0.16666667  0.00000000       0.014
   0.50000000  0.16666667  0.00000000       0.007
   0.20833333  0.20833333  0.00000000       0.007
   0.25000000  0.20833333  0.00000000       0.014
   0.29166667  0.20833333  0.00000000       0.014
   0.33333333  0.20833333  0.00000000       0.014
   0.37500000  0.20833333  0.00000000       0.014
   0.41666667  0.20833333  0.00000000       0.014
   0.45833333  0.20833333  0.00000000       0.014
   0.50000000  0.20833333  0.00000000       0.007
   0.25000000  0.25000000  0.00000000       0.007
   0.29166667  0.25000000  0.00000000       0.014
   0.33333333  0.25000000  0.00000000       0.014
   0.37500000  0.25000000  0.00000000       0.014
   0.41666667  0.25000000  0.00000000       0.014
   0.45833333  0.25000000  0.00000000       0.014
   0.50000000  0.25000000  0.00000000       0.007
   0.29166667  0.29166667  0.00000000       0.007
   0.33333333  0.29166667  0.00000000       0.014
   0.37500000  0.29166667  0.00000000       0.014
   0.41666667  0.29166667  0.00000000       0.014
   0.45833333  0.29166667  0.00000000       0.014
   0.50000000  0.29166667  0.00000000       0.007
   0.33333333  0.33333333  0.00000000       0.007
   0.37500000  0.33333333  0.00000000       0.014
   0.41666667  0.33333333  0.00000000       0.014
   0.45833333  0.33333333  0.00000000       0.014
   0.50000000  0.33333333  0.00000000       0.007
   0.37500000  0.37500000  0.00000000       0.007
   0.41666667  0.37500000  0.00000000       0.014
   0.45833333  0.37500000  0.00000000       0.014
   0.50000000  0.37500000  0.00000000       0.007
   0.41666667  0.41666667  0.00000000       0.007
   0.45833333  0.41666667  0.00000000       0.014
   0.50000000  0.41666667  0.00000000       0.007
   0.45833333  0.45833333  0.00000000       0.007
   0.50000000  0.45833333  0.00000000       0.007
   0.50000000  0.50000000  0.00000000       0.002
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.57054818
   0.50000000  0.50000000  0.31414041
   0.50000000  0.50000000  0.36545059
   0.50000000  0.50000000  0.51913366
   0.50000000  0.50000000  0.41668801
   0.50000000  0.50000000  0.46781406
   0.50000000  0.00000000  0.36559644
   0.50000000  0.00000000  0.21552042
   0.50000000  0.00000000  0.46784031
   0.50000000  0.50000000  0.24004207
   0.00000000  0.50000000  0.26485157
   0.50000000  0.00000000  0.26485157
   0.00000000  0.50000000  0.46784031
   0.50000000  0.50000000  0.28957965
   0.00000000  0.50000000  0.31511675
   0.00000000  0.50000000  0.21552042
   0.50000000  0.00000000  0.31511675
   0.50000000  0.50000000  0.44227842
   0.50000000  0.50000000  0.34001661
   0.00000000  0.50000000  0.36559644
   0.50000000  0.50000000  0.39110379
   0.50000000  0.50000000  0.59586026
   0.50000000  0.50000000  0.19095182
   0.50000000  0.50000000  0.49342688
   0.50000000  0.00000000  0.57033611
   0.50000000  0.50000000  0.99515693
   0.00000000  0.50000000  0.01966230
   0.50000000  0.00000000  0.01966230
   0.00000000  0.50000000  0.57033611
   0.50000000  0.50000000  0.54482474
   0.50000000  0.50000000  0.04431675
   0.00000000  0.50000000  0.06874547
   0.50000000  0.00000000  0.06874547
   0.50000000  0.00000000  0.41670202
   0.50000000  0.50000000  0.09314429
   0.00000000  0.50000000  0.11757773
   0.50000000  0.00000000  0.11757773
   0.50000000  0.00000000  0.51914162
   0.00000000  0.50000000  0.51914162
   0.50000000  0.50000000  0.14200819
   0.00000000  0.50000000  0.16651955
   0.50000000  0.00000000  0.16651955
   0.00000000  0.50000000  0.41670202
   0.00000000  0.00000000  0.49339592
   0.00000000  0.00000000  0.54431487
   0.00000000  0.00000000  0.99782764
   0.00000000  0.00000000  0.39095974
   0.00000000  0.00000000  0.33941843
   0.00000000  0.00000000  0.59444974
   0.00000000  0.00000000  0.23861425
   0.00000000  0.00000000  0.19010117
   0.00000000  0.00000000  0.14144988
   0.00000000  0.00000000  0.09284177
   0.00000000  0.00000000  0.04456356
   0.00000000  0.00000000  0.44221342
   0.00000000  0.00000000  0.28661126
   0.50000000  0.50000000  0.26342786
   0.50000000  0.50000000  0.21450076
   0.50000000  0.50000000  0.16576832
   0.50000000  0.50000000  0.11701094
   0.50000000  0.50000000  0.06827128
   0.50000000  0.50000000  0.01895324
 
 position of ions in cartesian coordinates  (Angst):
   1.95400000  1.95400000 45.64385472
   1.95400000  1.95400000 25.13123266
   1.95400000  1.95400000 29.23604707
   1.95400000  1.95400000 41.53069261
   1.95400000  1.95400000 33.33504073
   1.95400000  1.95400000 37.42512515
   1.95400000  0.00000000 29.24771551
   1.95400000  0.00000000 17.24163343
   1.95400000  0.00000000 37.42722505
   1.95400000  1.95400000 19.20336567
   0.00000000  1.95400000 21.18812573
   1.95400000  0.00000000 21.18812573
   0.00000000  1.95400000 37.42722505
   1.95400000  1.95400000 23.16637213
   0.00000000  1.95400000 25.20933992
   0.00000000  1.95400000 17.24163343
   1.95400000  0.00000000 25.20933992
   1.95400000  1.95400000 35.38227362
   1.95400000  1.95400000 27.20132915
   0.00000000  1.95400000 29.24771551
   1.95400000  1.95400000 31.28830311
   1.95400000  1.95400000 47.66882061
   1.95400000  1.95400000 15.27614599
   1.95400000  1.95400000 39.47415024
   1.95400000  0.00000000 45.62688864
   1.95400000  1.95400000 79.61255419
   0.00000000  1.95400000  1.57298391
   1.95400000  0.00000000  1.57298391
   0.00000000  1.95400000 45.62688864
   1.95400000  1.95400000 43.58597898
   1.95400000  1.95400000  3.54533994
   0.00000000  1.95400000  5.49963778
   1.95400000  0.00000000  5.49963778
   1.95400000  0.00000000 33.33616147
   1.95400000  1.95400000  7.45154301
   0.00000000  1.95400000  9.40621855
   1.95400000  0.00000000  9.40621855
   1.95400000  0.00000000 41.53132998
   0.00000000  1.95400000 41.53132998
   1.95400000  1.95400000 11.36065509
   0.00000000  1.95400000 13.32156369
   1.95400000  0.00000000 13.32156369
   0.00000000  1.95400000 33.33616147
   0.00000000  0.00000000 39.47167366
   0.00000000  0.00000000 43.54518947
   0.00000000  0.00000000 79.82621106
   0.00000000  0.00000000 31.27677885
   0.00000000  0.00000000 27.15347400
   0.00000000  0.00000000 47.55597903
   0.00000000  0.00000000 19.08914015
   0.00000000  0.00000000 15.20809348
   0.00000000  0.00000000 11.31599055
   0.00000000  0.00000000  7.42734133
   0.00000000  0.00000000  3.56508517
   0.00000000  0.00000000 35.37707354
   0.00000000  0.00000000 22.92890053
   1.95400000  1.95400000 21.07422900
   1.95400000  1.95400000 17.16006093
   1.95400000  1.95400000 13.26146583
   1.95400000  1.95400000  9.36087485
   1.95400000  1.95400000  5.46170278
   1.95400000  1.95400000  1.51625899
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   36017
 k-point  2 :   0.0417 0.0000 0.0000  plane waves:   36037
 k-point  3 :   0.0833 0.0000 0.0000  plane waves:   36027
 k-point  4 :   0.1250 0.0000 0.0000  plane waves:   36005
 k-point  5 :   0.1667 0.0000 0.0000  plane waves:   35995
 k-point  6 :   0.2083 0.0000 0.0000  plane waves:   35925
 k-point  7 :   0.2500 0.0000 0.0000  plane waves:   35899
 k-point  8 :   0.2917 0.0000 0.0000  plane waves:   35867
 k-point  9 :   0.3333 0.0000 0.0000  plane waves:   35789
 k-point 10 :   0.3750 0.0000 0.0000  plane waves:   35729
 k-point 11 :   0.4167 0.0000 0.0000  plane waves:   35673
 k-point 12 :   0.4583 0.0000 0.0000  plane waves:   35635
 k-point 13 :   0.5000 0.0000 0.0000  plane waves:   35630
 k-point 14 :   0.0417 0.0417 0.0000  plane waves:   36027
 k-point 15 :   0.0833 0.0417 0.0000  plane waves:   36013
 k-point 16 :   0.1250 0.0417 0.0000  plane waves:   35981
 k-point 17 :   0.1667 0.0417 0.0000  plane waves:   35946
 k-point 18 :   0.2083 0.0417 0.0000  plane waves:   35930
 k-point 19 :   0.2500 0.0417 0.0000  plane waves:   35891
 k-point 20 :   0.2917 0.0417 0.0000  plane waves:   35843
 k-point 21 :   0.3333 0.0417 0.0000  plane waves:   35813
 k-point 22 :   0.3750 0.0417 0.0000  plane waves:   35754
 k-point 23 :   0.4167 0.0417 0.0000  plane waves:   35666
 k-point 24 :   0.4583 0.0417 0.0000  plane waves:   35644
 k-point 25 :   0.5000 0.0417 0.0000  plane waves:   35624
 k-point 26 :   0.0833 0.0833 0.0000  plane waves:   35981
 k-point 27 :   0.1250 0.0833 0.0000  plane waves:   35980
 k-point 28 :   0.1667 0.0833 0.0000  plane waves:   35948
 k-point 29 :   0.2083 0.0833 0.0000  plane waves:   35927
 k-point 30 :   0.2500 0.0833 0.0000  plane waves:   35890
 k-point 31 :   0.2917 0.0833 0.0000  plane waves:   35845
 k-point 32 :   0.3333 0.0833 0.0000  plane waves:   35803
 k-point 33 :   0.3750 0.0833 0.0000  plane waves:   35726
 k-point 34 :   0.4167 0.0833 0.0000  plane waves:   35671
 k-point 35 :   0.4583 0.0833 0.0000  plane waves:   35656
 k-point 36 :   0.5000 0.0833 0.0000  plane waves:   35644
 k-point 37 :   0.1250 0.1250 0.0000  plane waves:   35967
 k-point 38 :   0.1667 0.1250 0.0000  plane waves:   35938
 k-point 39 :   0.2083 0.1250 0.0000  plane waves:   35910
 k-point 40 :   0.2500 0.1250 0.0000  plane waves:   35843
 k-point 41 :   0.2917 0.1250 0.0000  plane waves:   35807
 k-point 42 :   0.3333 0.1250 0.0000  plane waves:   35793
 k-point 43 :   0.3750 0.1250 0.0000  plane waves:   35748
 k-point 44 :   0.4167 0.1250 0.0000  plane waves:   35711
 k-point 45 :   0.4583 0.1250 0.0000  plane waves:   35679
 k-point 46 :   0.5000 0.1250 0.0000  plane waves:   35672
 k-point 47 :   0.1667 0.1667 0.0000  plane waves:   35907
 k-point 48 :   0.2083 0.1667 0.0000  plane waves:   35844
 k-point 49 :   0.2500 0.1667 0.0000  plane waves:   35803
 k-point 50 :   0.2917 0.1667 0.0000  plane waves:   35805
 k-point 51 :   0.3333 0.1667 0.0000  plane waves:   35813
 k-point 52 :   0.3750 0.1667 0.0000  plane waves:   35797
 k-point 53 :   0.4167 0.1667 0.0000  plane waves:   35716
 k-point 54 :   0.4583 0.1667 0.0000  plane waves:   35695
 k-point 55 :   0.5000 0.1667 0.0000  plane waves:   35696
 k-point 56 :   0.2083 0.2083 0.0000  plane waves:   35809
 k-point 57 :   0.2500 0.2083 0.0000  plane waves:   35793
 k-point 58 :   0.2917 0.2083 0.0000  plane waves:   35819
 k-point 59 :   0.3333 0.2083 0.0000  plane waves:   35811
 k-point 60 :   0.3750 0.2083 0.0000  plane waves:   35759
 k-point 61 :   0.4167 0.2083 0.0000  plane waves:   35757
 k-point 62 :   0.4583 0.2083 0.0000  plane waves:   35695
 k-point 63 :   0.5000 0.2083 0.0000  plane waves:   35704
 k-point 64 :   0.2500 0.2500 0.0000  plane waves:   35785
 k-point 65 :   0.2917 0.2500 0.0000  plane waves:   35813
 k-point 66 :   0.3333 0.2500 0.0000  plane waves:   35808
 k-point 67 :   0.3750 0.2500 0.0000  plane waves:   35783
 k-point 68 :   0.4167 0.2500 0.0000  plane waves:   35761
 k-point 69 :   0.4583 0.2500 0.0000  plane waves:   35704
 k-point 70 :   0.5000 0.2500 0.0000  plane waves:   35688
 k-point 71 :   0.2917 0.2917 0.0000  plane waves:   35760
 k-point 72 :   0.3333 0.2917 0.0000  plane waves:   35759
 k-point 73 :   0.3750 0.2917 0.0000  plane waves:   35743
 k-point 74 :   0.4167 0.2917 0.0000  plane waves:   35753
 k-point 75 :   0.4583 0.2917 0.0000  plane waves:   35698
 k-point 76 :   0.5000 0.2917 0.0000  plane waves:   35652
 k-point 77 :   0.3333 0.3333 0.0000  plane waves:   35758
 k-point 78 :   0.3750 0.3333 0.0000  plane waves:   35717
 k-point 79 :   0.4167 0.3333 0.0000  plane waves:   35694
 k-point 80 :   0.4583 0.3333 0.0000  plane waves:   35634
 k-point 81 :   0.5000 0.3333 0.0000  plane waves:   35628
 k-point 82 :   0.3750 0.3750 0.0000  plane waves:   35716
 k-point 83 :   0.4167 0.3750 0.0000  plane waves:   35702
 k-point 84 :   0.4583 0.3750 0.0000  plane waves:   35622
 k-point 85 :   0.5000 0.3750 0.0000  plane waves:   35640
 k-point 86 :   0.4167 0.4167 0.0000  plane waves:   35674
 k-point 87 :   0.4583 0.4167 0.0000  plane waves:   35644
 k-point 88 :   0.5000 0.4167 0.0000  plane waves:   35662
 k-point 89 :   0.4583 0.4583 0.0000  plane waves:   35626
 k-point 90 :   0.5000 0.4583 0.0000  plane waves:   35628
 k-point 91 :   0.5000 0.5000 0.0000  plane waves:   35596

 maximum and minimum number of plane-waves per node :      3643     3534

 maximum number of plane-waves:     36037
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=  152
   IXMIN=   -7   IYMIN=   -7   IZMIN= -152


 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   343468. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     193123. kBytes
   fftplans  :       7410. kBytes
   grid      :      10139. kBytes
   one-center:        108. kBytes
   wavefun   :     102688. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ =305
  (NGX  = 60   NGY  = 60   NGZ  =***)
  gives a total of  68625 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     502.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         4331 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.166
 Maximum number of real-space cells 7x 7x 1
 Maximum number of reciprocal cells 1x 1x17

    FEWALD:  cpu time    0.0029: real time    0.0029


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


    POTLOK:  cpu time    0.1752: real time    0.1883
    SETDIJ:  cpu time    1.0153: real time    1.0180
     EDDAV:  cpu time  156.5928: real time  157.0018
       DOS:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time  157.7913: real time  158.2161

 eigenvalue-minimisations  : 56160
 total energy-change (2. order) : 0.5697117E+04  (-0.2745028E+05)
 number of electron     502.0000000 magnetization 
 augmentation part      502.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000458 electrons x Angstroem
 Tr[quadrupol]     -2267.157274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.016545 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30068915
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1445922.98792917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78308693
  PAW double counting   =     35579.38223393   -35736.82337584
  entropy T*S    EENTRO =        -0.07840236
  eigenvalues    EBANDS =     -1585.81878791
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      5697.11737089 eV

  energy without entropy =     5697.19577324  energy(sigma->0) =     5697.15657206


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




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


     EDDAV:  cpu time  172.9579: real time  173.4096
       DOS:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time  172.9655: real time  173.4172

 eigenvalue-minimisations  : 65888
 total energy-change (2. order) :-0.6048385E+04  (-0.5811855E+04)
 number of electron     502.0000000 magnetization 
 augmentation part      502.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000458 electrons x Angstroem
 Tr[quadrupol]     -2267.157274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.016545 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30068915
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1445922.98792917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78308693
  PAW double counting   =     35579.38223393   -35736.82337584
  entropy T*S    EENTRO =        -0.05321326
  eigenvalues    EBANDS =     -7634.22851118
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -351.26716328 eV

  energy without entropy =     -351.21395002  energy(sigma->0) =     -351.24055665


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




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


     EDDAV:  cpu time  194.6678: real time  195.1806
       DOS:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time  194.6759: real time  195.1888

 eigenvalue-minimisations  : 78528
 total energy-change (2. order) :-0.8606763E+03  (-0.8515420E+03)
 number of electron     502.0000000 magnetization 
 augmentation part      502.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000458 electrons x Angstroem
 Tr[quadrupol]     -2267.157274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.016545 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30068915
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1445922.98792917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78308693
  PAW double counting   =     35579.38223393   -35736.82337584
  entropy T*S    EENTRO =        -0.04708166
  eigenvalues    EBANDS =     -8494.91098974
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1211.94351024 eV

  energy without entropy =    -1211.89642858  energy(sigma->0) =    -1211.91996941


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




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


     EDDAV:  cpu time  231.4809: real time  232.1372
       DOS:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time  231.4883: real time  232.1446

 eigenvalue-minimisations  : 97232
 total energy-change (2. order) :-0.7984391E+02  (-0.7923939E+02)
 number of electron     502.0000000 magnetization 
 augmentation part      502.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000458 electrons x Angstroem
 Tr[quadrupol]     -2267.157274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.016545 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30068915
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1445922.98792917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78308693
  PAW double counting   =     35579.38223393   -35736.82337584
  entropy T*S    EENTRO =        -0.04099540
  eigenvalues    EBANDS =     -8574.76099048
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1291.78742473 eV

  energy without entropy =    -1291.74642932  energy(sigma->0) =    -1291.76692703


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




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


     EDDAV:  cpu time  231.1981: real time  231.8211
       DOS:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time  231.2064: real time  231.8294

 eigenvalue-minimisations  : 95872
 total energy-change (2. order) :-0.8375157E+01  (-0.8302828E+01)
 number of electron     502.0000000 magnetization 
 augmentation part      502.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000458 electrons x Angstroem
 Tr[quadrupol]     -2267.157274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.016545 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30068915
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1445922.98792917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78308693
  PAW double counting   =     35579.38223393   -35736.82337584
  entropy T*S    EENTRO =        -0.04465902
  eigenvalues    EBANDS =     -8583.13248384
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1300.16258170 eV

  energy without entropy =    -1300.11792268  energy(sigma->0) =    -1300.14025219


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




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


     EDDAV:  cpu time  233.1942: real time  233.8250
       DOS:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time  233.2021: real time  233.8329

 eigenvalue-minimisations  : 96848
 total energy-change (2. order) :-0.5862161E+00  (-0.5575530E+00)
 number of electron     502.0000000 magnetization 
 augmentation part      502.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000458 electrons x Angstroem
 Tr[quadrupol]     -2267.157274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.016545 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30068915
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1445922.98792917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78308693
  PAW double counting   =     35579.38223393   -35736.82337584
  entropy T*S    EENTRO =        -0.04420362
  eigenvalues    EBANDS =     -8583.71915536
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1300.74879782 eV

  energy without entropy =    -1300.70459420  energy(sigma->0) =    -1300.72669601


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




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


     EDDAV:  cpu time  229.3952: real time  230.0027
       DOS:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time  229.4034: real time  230.0109

 eigenvalue-minimisations  : 94832
 total energy-change (2. order) :-0.7720758E-01  (-0.6968650E-01)
 number of electron     502.0000000 magnetization 
 augmentation part      502.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000458 electrons x Angstroem
 Tr[quadrupol]     -2267.157274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.016545 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30068915
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1445922.98792917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78308693
  PAW double counting   =     35579.38223393   -35736.82337584
  entropy T*S    EENTRO =        -0.04534374
  eigenvalues    EBANDS =     -8583.79522282
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1300.82600540 eV

  energy without entropy =    -1300.78066166  energy(sigma->0) =    -1300.80333353


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




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


     EDDAV:  cpu time  229.2309: real time  229.8156
       DOS:  cpu time    0.0079: real time    0.0080
    CHARGE:  cpu time   20.8669: real time   20.9187
    MIXING:  cpu time    0.0031: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time  250.1089: real time  250.7455

 eigenvalue-minimisations  : 94592
 total energy-change (2. order) :-0.2191711E-01  (-0.1990064E-01)
 number of electron     502.0000011 magnetization 
 augmentation part       56.0998286 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000458 electrons x Angstroem
 Tr[quadrupol]     -2267.157274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.016545 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87720E+01    rms(broyden)= 0.87717E+01
  rms(prec ) = 0.87959E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30068915
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1445922.98792917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78308693
  PAW double counting   =     35579.38223393   -35736.82337584
  entropy T*S    EENTRO =        -0.04557585
  eigenvalues    EBANDS =     -8583.81690782
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1300.84792251 eV

  energy without entropy =    -1300.80234666  energy(sigma->0) =    -1300.82513459


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




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


    POTLOK:  cpu time    0.2155: real time    0.2190
    SETDIJ:  cpu time    1.0064: real time    1.0088
     EDDAV:  cpu time  204.5221: real time  205.0441
       DOS:  cpu time    0.0081: real time    0.0081
    CHARGE:  cpu time   21.0396: real time   21.0914
    MIXING:  cpu time    0.0091: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time  226.8009: real time  227.3806

 eigenvalue-minimisations  : 81440
 total energy-change (2. order) : 0.2851555E+03  (-0.4420281E+02)
 number of electron     502.0000009 magnetization 
 augmentation part       63.4614546 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000446 electrons x Angstroem
 Tr[quadrupol]     -2267.149183

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.016112 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42225E+01    rms(broyden)= 0.42221E+01
  rms(prec ) = 0.44492E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0469
  1.0469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30112227
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446086.82837330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2687.29057877
  PAW double counting   =     44371.65121151   -44557.49660986
  entropy T*S    EENTRO =        -0.06190316
  eigenvalues    EBANDS =     -8239.90826961
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.69238722 eV

  energy without entropy =    -1015.63048406  energy(sigma->0) =    -1015.66143564


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




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


    POTLOK:  cpu time    0.2174: real time    0.2231
    SETDIJ:  cpu time    1.0163: real time    1.0189
     EDDAV:  cpu time  201.2097: real time  201.7308
       DOS:  cpu time    0.0078: real time    0.0078
    CHARGE:  cpu time   20.8179: real time   20.8696
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time  223.2755: real time  223.8567

 eigenvalue-minimisations  : 79792
 total energy-change (2. order) :-0.8998852E+01  (-0.1389019E+02)
 number of electron     502.0000009 magnetization 
 augmentation part       59.8599983 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000228 electrons x Angstroem
 Tr[quadrupol]     -2267.168189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.008244 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32191E+01    rms(broyden)= 0.32190E+01
  rms(prec ) = 0.32302E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1133
  1.4888  0.7378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30899027
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446201.31883243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2674.67762444
  PAW double counting   =     49639.95488661   -49839.12715659
  entropy T*S    EENTRO =        -0.03386920
  eigenvalues    EBANDS =     -8108.51273870
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1024.69123945 eV

  energy without entropy =    -1024.65737025  energy(sigma->0) =    -1024.67430485


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




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


    POTLOK:  cpu time    0.1731: real time    0.1812
    SETDIJ:  cpu time    1.0200: real time    1.0225
     EDDAV:  cpu time  203.9385: real time  204.4605
       DOS:  cpu time    0.0246: real time    0.0246
    CHARGE:  cpu time   20.9287: real time   20.9861
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time  226.0874: real time  226.6775

 eigenvalue-minimisations  : 81408
 total energy-change (2. order) : 0.4826934E+01  (-0.2736241E+01)
 number of electron     502.0000009 magnetization 
 augmentation part       60.5665603 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000175 electrons x Angstroem
 Tr[quadrupol]     -2267.163411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.006325 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15229E+01    rms(broyden)= 0.15228E+01
  rms(prec ) = 0.15303E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2837
  2.1464  1.0867  0.6182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.31090900
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446161.23548097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2674.53955972
  PAW double counting   =     53794.05079908   -54000.04894549
  entropy T*S    EENTRO =        -0.03437154
  eigenvalues    EBANDS =     -8136.80663160
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.86430564 eV

  energy without entropy =    -1019.82993410  energy(sigma->0) =    -1019.84711987


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




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


    POTLOK:  cpu time    0.1754: real time    0.1786
    SETDIJ:  cpu time    1.0075: real time    1.0101
     EDDAV:  cpu time  207.4561: real time  207.9838
       DOS:  cpu time    0.0078: real time    0.0078
    CHARGE:  cpu time   20.9724: real time   21.0420
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time  229.6218: real time  230.2249

 eigenvalue-minimisations  : 83232
 total energy-change (2. order) :-0.7869270E+00  (-0.2490222E+01)
 number of electron     502.0000009 magnetization 
 augmentation part       60.8633263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000344 electrons x Angstroem
 Tr[quadrupol]     -2267.157540

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.012423 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84754E+00    rms(broyden)= 0.84748E+00
  rms(prec ) = 0.87619E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1593
  2.2926  1.0716  0.6365  0.6365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30481141
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446160.84874256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2674.18285097
  PAW double counting   =     56666.24692378   -56874.30395750
  entropy T*S    EENTRO =        -0.05777525
  eigenvalues    EBANDS =     -8135.53519966
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.65123265 eV

  energy without entropy =    -1020.59345740  energy(sigma->0) =    -1020.62234502


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




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


    POTLOK:  cpu time    0.2223: real time    0.2309
    SETDIJ:  cpu time    1.0309: real time    1.0334
     EDDAV:  cpu time  195.4472: real time  195.9512
       DOS:  cpu time    0.0725: real time    0.0727
    CHARGE:  cpu time   20.8394: real time   20.8906
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time  217.6152: real time  218.1816

 eigenvalue-minimisations  : 76512
 total energy-change (2. order) : 0.1538505E+01  (-0.1060555E+01)
 number of electron     502.0000009 magnetization 
 augmentation part       60.3645172 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000350 electrons x Angstroem
 Tr[quadrupol]     -2267.154306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.012658 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45233E+00    rms(broyden)= 0.45231E+00
  rms(prec ) = 0.46288E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0624
  2.3238  1.0019  0.7417  0.7417  0.5027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30457618
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446188.99631139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2676.26090716
  PAW double counting   =     57228.00000819   -57434.27360543
  entropy T*S    EENTRO =        -0.05067565
  eigenvalues    EBANDS =     -8109.71748263
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.11272741 eV

  energy without entropy =    -1019.06205176  energy(sigma->0) =    -1019.08738958


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




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


    POTLOK:  cpu time    0.1697: real time    0.1776
    SETDIJ:  cpu time    1.0097: real time    1.0121
     EDDAV:  cpu time  202.8738: real time  203.3960
       DOS:  cpu time    0.0079: real time    0.0079
    CHARGE:  cpu time   21.0055: real time   21.0578
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time  225.0695: real time  225.6541

 eigenvalue-minimisations  : 80752
 total energy-change (2. order) : 0.1379750E+00  (-0.2204575E+00)
 number of electron     502.0000009 magnetization 
 augmentation part       60.3640735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000204 electrons x Angstroem
 Tr[quadrupol]     -2267.160728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007363 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31595E+00    rms(broyden)= 0.31594E+00
  rms(prec ) = 0.33145E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0428
  2.3381  0.9482  0.9482  0.9961  0.5383  0.4877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30987073
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446205.54466602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.05588844
  PAW double counting   =     57402.53489480   -57606.88203671
  entropy T*S    EENTRO =        -0.04564155
  eigenvalues    EBANDS =     -8095.76291827
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.97475241 eV

  energy without entropy =    -1018.92911086  energy(sigma->0) =    -1018.95193163


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.1682: real time    0.1738
    SETDIJ:  cpu time    1.0492: real time    1.0519
     EDDAV:  cpu time  204.2116: real time  204.7292
       DOS:  cpu time    0.0075: real time    0.0076
    CHARGE:  cpu time   21.0034: real time   21.0743
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time  226.4428: real time  227.0395

 eigenvalue-minimisations  : 81328
 total energy-change (2. order) : 0.5792373E-01  (-0.1210265E+00)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2574465 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000171 electrons x Angstroem
 Tr[quadrupol]     -2267.163293

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.006186 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21367E+00    rms(broyden)= 0.21367E+00
  rms(prec ) = 0.22703E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0919
  2.0866  2.0148  0.9635  0.9635  0.6173  0.6173  0.3799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.31104786
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446222.68702334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.24792114
  PAW double counting   =     57471.39116881   -57673.32840170
  entropy T*S    EENTRO =        -0.04786069
  eigenvalues    EBANDS =     -8081.16353692
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.91682867 eV

  energy without entropy =    -1018.86896798  energy(sigma->0) =    -1018.89289833


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.1924: real time    0.2383
    SETDIJ:  cpu time    1.0249: real time    1.0274
     EDDAV:  cpu time  197.9502: real time  198.4545
       DOS:  cpu time    0.0360: real time    0.0361
    CHARGE:  cpu time   21.0560: real time   21.1083
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time  220.2624: real time  220.8674

 eigenvalue-minimisations  : 77632
 total energy-change (2. order) : 0.7934187E-01  (-0.6073868E-01)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2429161 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.000019 electrons x Angstroem
 Tr[quadrupol]     -2267.171076

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000692 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12858E+00    rms(broyden)= 0.12858E+00
  rms(prec ) = 0.15376E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0806
  2.2391  2.2391  0.9512  0.9512  0.7128  0.7128  0.4856  0.3530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.31792632
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446248.88554967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.61889238
  PAW double counting   =     57458.57836916   -57656.80150236
  entropy T*S    EENTRO =        -0.04520288
  eigenvalues    EBANDS =     -8058.98027591
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.83748681 eV

  energy without entropy =    -1018.79228393  energy(sigma->0) =    -1018.81488537


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.1776: real time    0.1841
    SETDIJ:  cpu time    1.0103: real time    1.0129
     EDDAV:  cpu time  205.9473: real time  206.4740
       DOS:  cpu time    0.0081: real time    0.0081
    CHARGE:  cpu time   21.0104: real time   21.0630
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time  228.1569: real time  228.7451

 eigenvalue-minimisations  : 82432
 total energy-change (2. order) : 0.5692153E-01  (-0.1934112E-01)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2294006 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.000136 electrons x Angstroem
 Tr[quadrupol]     -2267.178202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.004904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64955E-01    rms(broyden)= 0.64951E-01
  rms(prec ) = 0.85929E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0549
  2.1827  2.1827  1.1079  1.1079  0.7564  0.7564  0.6123  0.4456  0.3419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.32213821
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446262.58952813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.73317312
  PAW double counting   =     57467.69428342   -57664.66389271
  entropy T*S    EENTRO =        -0.04998880
  eigenvalues    EBANDS =     -8046.58660655
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.78056527 eV

  energy without entropy =    -1018.73057648  energy(sigma->0) =    -1018.75557087


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.1724: real time    0.1813
    SETDIJ:  cpu time    1.0790: real time    1.0817
     EDDAV:  cpu time  198.3528: real time  198.8706
       DOS:  cpu time    0.0082: real time    0.0084
    CHARGE:  cpu time   20.9204: real time   20.9720
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time  220.5360: real time  221.1172

 eigenvalue-minimisations  : 78416
 total energy-change (2. order) : 0.2388915E-01  (-0.7303643E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2160799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.000341 electrons x Angstroem
 Tr[quadrupol]     -2267.186658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.012331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58250E-01    rms(broyden)= 0.58248E-01
  rms(prec ) = 0.90701E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0767
  2.2335  2.2335  1.5920  1.0682  0.8297  0.8297  0.6891  0.5329  0.4213  0.3372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.32956551
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446274.84339185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.80821234
  PAW double counting   =     57480.76419822   -57677.29353202
  entropy T*S    EENTRO =        -0.04981226
  eigenvalues    EBANDS =     -8034.83177223
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.75667612 eV

  energy without entropy =    -1018.70686386  energy(sigma->0) =    -1018.73176999


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.1684: real time    0.1708
    SETDIJ:  cpu time    1.0236: real time    1.0261
     EDDAV:  cpu time  193.1056: real time  193.6009
       DOS:  cpu time    0.0498: real time    0.0499
    CHARGE:  cpu time   20.8708: real time   20.9226
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time  215.2217: real time  215.7738

 eigenvalue-minimisations  : 75008
 total energy-change (2. order) : 0.3030990E-01  (-0.2715275E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2162486 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.000611 electrons x Angstroem
 Tr[quadrupol]     -2267.200572

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.022095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43270E-01    rms(broyden)= 0.43270E-01
  rms(prec ) = 0.73407E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1349
  2.5218  2.5218  1.8371  1.1483  0.9266  0.9266  0.7004  0.7004  0.4720  0.3911
  0.3374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.33932915
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446289.25272446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.89587985
  PAW double counting   =     57479.97204080   -57675.96313946
  entropy T*S    EENTRO =        -0.04997450
  eigenvalues    EBANDS =     -8021.02763377
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.72636622 eV

  energy without entropy =    -1018.67639172  energy(sigma->0) =    -1018.70137897


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.1657: real time    0.1687
    SETDIJ:  cpu time    1.0052: real time    1.0079
     EDDAV:  cpu time  174.2139: real time  174.6598
       DOS:  cpu time    0.0332: real time    0.0333
    CHARGE:  cpu time   21.0207: real time   21.0732
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time  196.4422: real time  196.9463

 eigenvalue-minimisations  : 64560
 total energy-change (2. order) : 0.4794193E-01  (-0.2379283E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2052304 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.001190 electrons x Angstroem
 Tr[quadrupol]     -2267.232723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.043007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38645E-01    rms(broyden)= 0.38644E-01
  rms(prec ) = 0.68934E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1343
  3.0574  2.1410  2.1410  1.2077  0.9387  0.9387  0.7457  0.7457  0.5198  0.4511
  0.3869  0.3374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.36024155
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446317.47399947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.99961871
  PAW double counting   =     57480.68802421   -57675.87279984
  entropy T*S    EENTRO =        -0.05034076
  eigenvalues    EBANDS =     -7993.68902484
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.67842429 eV

  energy without entropy =    -1018.62808353  energy(sigma->0) =    -1018.65325391


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.1674: real time    0.1714
    SETDIJ:  cpu time    1.0166: real time    1.0190
     EDDAV:  cpu time  201.5182: real time  202.0323
       DOS:  cpu time    0.0328: real time    0.0329
    CHARGE:  cpu time   20.9073: real time   20.9613
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  223.6466: real time  224.2211

 eigenvalue-minimisations  : 79824
 total energy-change (2. order) : 0.2752679E-01  (-0.1325730E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1938520 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.001644 electrons x Angstroem
 Tr[quadrupol]     -2267.260593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.059411 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30458E-01    rms(broyden)= 0.30457E-01
  rms(prec ) = 0.61263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1232
  3.3603  2.0969  2.0969  1.4419  0.8940  0.8940  0.6969  0.6969  0.6252  0.6252
  0.4572  0.3796  0.3359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.37664539
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446335.44770123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.04860191
  PAW double counting   =     57489.68395148   -57684.63059559
  entropy T*S    EENTRO =        -0.05031590
  eigenvalues    EBANDS =     -7975.99133972
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.65089750 eV

  energy without entropy =    -1018.60058160  energy(sigma->0) =    -1018.62573955


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.1697: real time    0.1751
    SETDIJ:  cpu time    1.0268: real time    1.0293
     EDDAV:  cpu time  175.2816: real time  175.7319
       DOS:  cpu time    0.0079: real time    0.0079
    CHARGE:  cpu time   20.8777: real time   20.9309
    MIXING:  cpu time    0.0130: real time    0.0131
    --------------------------------------------
      LOOP:  cpu time  197.3767: real time  197.8881

 eigenvalue-minimisations  : 65072
 total energy-change (2. order) : 0.2488533E-01  (-0.7999156E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1917924 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.002177 electrons x Angstroem
 Tr[quadrupol]     -2267.297744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.078676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28709E-01    rms(broyden)= 0.28708E-01
  rms(prec ) = 0.56083E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2017
  3.9796  2.1713  2.1713  1.8336  0.9010  0.9010  0.9274  0.9274  0.7048  0.7048
  0.4738  0.3363  0.4120  0.3800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.39591018
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446353.18251728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.08142553
  PAW double counting   =     57494.44560895   -57689.27380758
  entropy T*S    EENTRO =        -0.05062746
  eigenvalues    EBANDS =     -7958.40186068
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.62601217 eV

  energy without entropy =    -1018.57538472  energy(sigma->0) =    -1018.60069844


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.1649: real time    0.1691
    SETDIJ:  cpu time    1.0213: real time    1.0238
     EDDAV:  cpu time  172.2754: real time  172.7197
       DOS:  cpu time    0.0079: real time    0.0079
    CHARGE:  cpu time   20.9709: real time   21.0228
    MIXING:  cpu time    0.0394: real time    0.0395
    --------------------------------------------
      LOOP:  cpu time  194.4799: real time  194.9828

 eigenvalue-minimisations  : 63264
 total energy-change (2. order) : 0.6298439E-01  (-0.2921355E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1888123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.004056 electrons x Angstroem
 Tr[quadrupol]     -2267.444203

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.146609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25808E-01    rms(broyden)= 0.25805E-01
  rms(prec ) = 0.51093E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3054
  5.1147  2.3211  2.3211  2.2249  1.0625  1.0625  0.9012  0.9012  0.7594  0.7594
  0.5618  0.4658  0.3361  0.4117  0.3770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.46384201
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446407.92108898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.12655611
  PAW double counting   =     57493.88807963   -57688.62168909
  entropy T*S    EENTRO =        -0.05077436
  eigenvalues    EBANDS =     -7903.80780925
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.56302778 eV

  energy without entropy =    -1018.51225342  energy(sigma->0) =    -1018.53764060


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.1939: real time    0.1979
    SETDIJ:  cpu time    0.9984: real time    1.0094
     EDDAV:  cpu time  181.8784: real time  182.3411
       DOS:  cpu time    0.0214: real time    0.0215
    CHARGE:  cpu time   20.9712: real time   21.0283
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time  204.0671: real time  204.6020

 eigenvalue-minimisations  : 68880
 total energy-change (2. order) : 0.3328680E-01  (-0.2082483E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1864029 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.005474 electrons x Angstroem
 Tr[quadrupol]     -2267.573387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction          0.197859 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24305E-01    rms(broyden)= 0.24303E-01
  rms(prec ) = 0.42939E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3015
  5.3583  2.4913  2.2390  2.2390  1.1560  1.1560  0.9360  0.8887  0.8887  0.7019
  0.7019  0.4937  0.4683  0.3362  0.3972  0.3726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.51509119
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446445.22299069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.13392422
  PAW double counting   =     57487.95700064   -57682.75384655
  entropy T*S    EENTRO =        -0.05108264
  eigenvalues    EBANDS =     -7866.46769332
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.52974098 eV

  energy without entropy =    -1018.47865834  energy(sigma->0) =    -1018.50419966


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1723
    SETDIJ:  cpu time    1.0059: real time    1.0085
     EDDAV:  cpu time  201.5746: real time  202.0918
       DOS:  cpu time    0.0083: real time    0.0083
    CHARGE:  cpu time   20.9239: real time   20.9760
    MIXING:  cpu time    0.0038: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time  223.6832: real time  224.2607

 eigenvalue-minimisations  : 80128
 total energy-change (2. order) : 0.1239173E-01  (-0.7085935E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1880662 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.006219 electrons x Angstroem
 Tr[quadrupol]     -2267.678216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.224779 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21698E-01    rms(broyden)= 0.21697E-01
  rms(prec ) = 0.41278E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3200
  5.7042  2.7592  2.2066  2.2066  1.6510  1.0910  1.0910  0.8592  0.8592  0.6923
  0.6923  0.5193  0.5193  0.4696  0.3362  0.4097  0.3736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.54200992
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446461.09779632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.13015848
  PAW double counting   =     57481.40603497   -57676.34821756
  entropy T*S    EENTRO =        -0.05094127
  eigenvalues    EBANDS =     -7850.45845363
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.51734925 eV

  energy without entropy =    -1018.46640798  energy(sigma->0) =    -1018.49187862


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.1635: real time    0.1669
    SETDIJ:  cpu time    1.0414: real time    1.0439
     EDDAV:  cpu time  174.0980: real time  174.5403
       DOS:  cpu time    0.0075: real time    0.0076
    CHARGE:  cpu time   20.8883: real time   20.9401
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time  196.2193: real time  196.7196

 eigenvalue-minimisations  : 64512
 total energy-change (2. order) : 0.1982778E-01  (-0.5045773E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1863554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.007295 electrons x Angstroem
 Tr[quadrupol]     -2267.845370

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.263682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17589E-01    rms(broyden)= 0.17588E-01
  rms(prec ) = 0.35299E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4326
  7.2689  3.0752  2.4328  2.4328  1.7898  1.1154  0.9135  0.9135  0.8643  0.8643
  0.7760  0.7760  0.5283  0.4835  0.3362  0.4431  0.4014  0.3723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.58091252
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446485.99658691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.13664468
  PAW double counting   =     57479.01214627   -57674.14005777
  entropy T*S    EENTRO =        -0.05064300
  eigenvalues    EBANDS =     -7825.39979343
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.49752147 eV

  energy without entropy =    -1018.44687847  energy(sigma->0) =    -1018.47219997


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.1676: real time    0.1719
    SETDIJ:  cpu time    1.0074: real time    1.0101
     EDDAV:  cpu time  167.3343: real time  167.7747
       DOS:  cpu time    0.0081: real time    0.0081
    CHARGE:  cpu time   20.9612: real time   21.0130
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time  189.4828: real time  189.9820

 eigenvalue-minimisations  : 60352
 total energy-change (2. order) : 0.2818790E-01  (-0.7304931E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1879671 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.008952 electrons x Angstroem
 Tr[quadrupol]     -2268.174769

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.323571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17855E-01    rms(broyden)= 0.17854E-01
  rms(prec ) = 0.33073E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4377
  7.9085  3.1147  2.3802  2.3802  1.8593  1.3100  0.9751  0.9751  0.8898  0.8898
  0.7559  0.7559  0.5399  0.5399  0.4876  0.3362  0.4446  0.4013  0.3726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.64079904
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446528.30776589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.15314425
  PAW double counting   =     57475.42586522   -57670.68079043
  entropy T*S    EENTRO =        -0.05066732
  eigenvalues    EBANDS =     -7783.00977459
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.46933356 eV

  energy without entropy =    -1018.41866625  energy(sigma->0) =    -1018.44399991


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.1714: real time    0.1758
    SETDIJ:  cpu time    1.0319: real time    1.0344
     EDDAV:  cpu time  201.9447: real time  202.4737
       DOS:  cpu time    0.0252: real time    0.0253
    CHARGE:  cpu time   20.8531: real time   20.9065
    MIXING:  cpu time    0.0156: real time    0.0156
    --------------------------------------------
      LOOP:  cpu time  224.0418: real time  224.6313

 eigenvalue-minimisations  : 80224
 total energy-change (2. order) : 0.1517524E-01  (-0.4783186E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1834018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.009717 electrons x Angstroem
 Tr[quadrupol]     -2268.459636

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.351195 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15874E-01    rms(broyden)= 0.15873E-01
  rms(prec ) = 0.29634E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5304
  9.7897  2.8960  2.7996  2.1463  1.9358  1.9358  0.9485  0.9485  0.9688  0.8455
  0.8455  0.7200  0.7200  0.5754  0.5157  0.4734  0.3362  0.4368  0.3987  0.3722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.66842247
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446555.89359286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.15967938
  PAW double counting   =     57482.14616944   -57677.46351765
  entropy T*S    EENTRO =        -0.05047232
  eigenvalues    EBANDS =     -7755.38070295
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.45415833 eV

  energy without entropy =    -1018.40368601  energy(sigma->0) =    -1018.42892217


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.1666: real time    0.1732
    SETDIJ:  cpu time    1.0222: real time    1.0247
     EDDAV:  cpu time  176.8168: real time  177.2656
       DOS:  cpu time    0.0080: real time    0.0080
    CHARGE:  cpu time   21.0010: real time   21.0565
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  199.0189: real time  199.5322

 eigenvalue-minimisations  : 65792
 total energy-change (2. order) : 0.2630686E-01  (-0.9057551E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1829215 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.010768 electrons x Angstroem
 Tr[quadrupol]     -2269.192767

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.389188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16621E-01    rms(broyden)= 0.16619E-01
  rms(prec ) = 0.25380E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5657
 10.9421  3.0823  2.7630  2.2505  2.0446  2.0446  1.0057  0.9080  0.9080  0.9206
  0.9206  0.7374  0.7374  0.6646  0.5174  0.4853  0.3362  0.3727  0.4234  0.4072
  0.4072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.70641361
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446617.76112434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.20866954
  PAW double counting   =     57486.90208814   -57682.27849804
  entropy T*S    EENTRO =        -0.05008967
  eigenvalues    EBANDS =     -7693.51516687
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.42785147 eV

  energy without entropy =    -1018.37776180  energy(sigma->0) =    -1018.40280664


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.2232: real time    0.2273
    SETDIJ:  cpu time    0.9751: real time    0.9775
     EDDAV:  cpu time  185.8420: real time  186.3198
       DOS:  cpu time    0.0505: real time    0.0506
    CHARGE:  cpu time   20.8706: real time   20.9227
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  207.9657: real time  208.5023

 eigenvalue-minimisations  : 71280
 total energy-change (2. order) : 0.8715799E-02  (-0.3804718E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1790954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.010025 electrons x Angstroem
 Tr[quadrupol]     -2269.630902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.362341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12000E-01    rms(broyden)= 0.12000E-01
  rms(prec ) = 0.22797E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6245
 12.4133  3.3755  2.5946  2.5946  2.0092  2.0092  1.0220  1.0220  0.9262  0.9262
  0.9445  0.7790  0.7790  0.7068  0.7068  0.4918  0.4918  0.3362  0.3725  0.4283
  0.4121  0.3964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.67956822
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446639.38374696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.20611911
  PAW double counting   =     57482.13962616   -57677.52682144
  entropy T*S    EENTRO =        -0.05019698
  eigenvalues    EBANDS =     -7671.84353995
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.41913567 eV

  energy without entropy =    -1018.36893869  energy(sigma->0) =    -1018.39403718


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.1891: real time    0.1933
    SETDIJ:  cpu time    1.0156: real time    1.0181
     EDDAV:  cpu time  191.7076: real time  192.1977
       DOS:  cpu time    0.0253: real time    0.0253
    CHARGE:  cpu time   20.8767: real time   20.9301
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time  213.8188: real time  214.3690

 eigenvalue-minimisations  : 74176
 total energy-change (2. order) : 0.7980336E-02  (-0.1911682E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1760593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.008783 electrons x Angstroem
 Tr[quadrupol]     -2270.112661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.317462 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10895E-01    rms(broyden)= 0.10894E-01
  rms(prec ) = 0.21236E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6510
 13.5497  3.0475  3.0475  2.6804  2.0292  2.0292  1.1792  1.1792  0.9052  0.9052
  0.9644  0.8081  0.8081  0.7106  0.7106  0.5278  0.4900  0.4900  0.3362  0.4340
  0.3993  0.3711  0.3711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.63469060
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446663.85061120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.21335737
  PAW double counting   =     57478.39013634   -57673.77842087
  entropy T*S    EENTRO =        -0.05000806
  eigenvalues    EBANDS =     -7647.33015568
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.41115533 eV

  energy without entropy =    -1018.36114727  energy(sigma->0) =    -1018.38615130


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.1690: real time    0.1756
    SETDIJ:  cpu time    1.0075: real time    1.0099
     EDDAV:  cpu time  169.1898: real time  169.6256
       DOS:  cpu time    0.0353: real time    0.0354
    CHARGE:  cpu time   20.9223: real time   20.9762
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time  191.3284: real time  191.8273

 eigenvalue-minimisations  : 61648
 total energy-change (2. order) : 0.5659887E-02  (-0.7245562E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1754532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.006373 electrons x Angstroem
 Tr[quadrupol]     -2270.522703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.230331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10114E-01    rms(broyden)= 0.10114E-01
  rms(prec ) = 0.20640E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7153
 14.8713  3.1508  3.1508  2.7808  2.2058  2.2058  1.3289  1.3289  0.9681  0.9681
  1.0054  0.8095  0.8095  0.7161  0.7161  0.6918  0.5408  0.5002  0.4903  0.3362
  0.4323  0.3730  0.4017  0.3854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.54756206
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446676.18639400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.21395527
  PAW double counting   =     57475.10371510   -57670.43317452
  entropy T*S    EENTRO =        -0.04999941
  eigenvalues    EBANDS =     -7634.96101610
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.40549545 eV

  energy without entropy =    -1018.35549603  energy(sigma->0) =    -1018.38049574


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.1981: real time    0.2052
    SETDIJ:  cpu time    1.0061: real time    1.0088
     EDDAV:  cpu time  166.3546: real time  166.8049
       DOS:  cpu time    0.0083: real time    0.0083
    CHARGE:  cpu time   20.9953: real time   21.0476
    MIXING:  cpu time    0.0114: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  188.5740: real time  189.0863

 eigenvalue-minimisations  : 59616
 total energy-change (2. order) : 0.7131161E-02  (-0.1924395E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1687714 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.001104 electrons x Angstroem
 Tr[quadrupol]     -2271.267242

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.039918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10582E-01    rms(broyden)= 0.10582E-01
  rms(prec ) = 0.21432E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6619
 14.9362  3.1186  3.1186  2.8229  2.2450  2.2450  1.3499  1.3499  0.9689  0.9689
  1.0088  0.8053  0.8053  0.7158  0.7158  0.6809  0.5584  0.4950  0.4950  0.3362
  0.4326  0.4022  0.3730  0.3850  0.2143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.35715184
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446695.59717684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.21321859
  PAW double counting   =     57471.76831084   -57667.05981944
  entropy T*S    EENTRO =        -0.05034493
  eigenvalues    EBANDS =     -7615.38956051
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.39836429 eV

  energy without entropy =    -1018.34801936  energy(sigma->0) =    -1018.37319182


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.1693: real time    0.1741
    SETDIJ:  cpu time    1.0441: real time    1.0467
     EDDAV:  cpu time  156.9114: real time  157.3266
       DOS:  cpu time    0.0358: real time    0.0359
    CHARGE:  cpu time   20.9748: real time   21.0271
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time  179.1402: real time  179.6151

 eigenvalue-minimisations  : 54304
 total energy-change (2. order) : 0.6380825E-03  (-0.4293674E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1701423 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000168 electrons x Angstroem
 Tr[quadrupol]     -2271.339552

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.006083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99565E-02    rms(broyden)= 0.99565E-02
  rms(prec ) = 0.21269E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7559
 15.7940  3.8343  3.8343  2.6883  2.4421  2.4421  1.5171  1.5171  0.9562  0.9562
  0.8906  0.8906  0.9324  0.7731  0.7731  0.6927  0.6927  0.5886  0.5168  0.5168
  0.4784  0.3362  0.4310  0.4007  0.3731  0.3847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.31115088
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446693.42190561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.21023770
  PAW double counting   =     57471.25349393   -57666.54349708
  entropy T*S    EENTRO =        -0.05016913
  eigenvalues    EBANDS =     -7617.51689307
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.39772620 eV

  energy without entropy =    -1018.34755708  energy(sigma->0) =    -1018.37264164


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.1700: real time    0.1735
    SETDIJ:  cpu time    1.0049: real time    1.0073
     EDDAV:  cpu time  148.4889: real time  148.8740
       DOS:  cpu time    0.0076: real time    0.0076
    CHARGE:  cpu time   20.9533: real time   21.0053
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time  170.6329: real time  171.0760

 eigenvalue-minimisations  : 49536
 total energy-change (2. order) : 0.7364228E-03  (-0.5766912E-05)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1696403 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000820 electrons x Angstroem
 Tr[quadrupol]     -2271.415625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.029642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10040E-01    rms(broyden)= 0.10040E-01
  rms(prec ) = 0.21307E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7240
 15.9823  3.9790  3.9790  2.7012  2.4347  2.4347  1.4918  1.4918  1.0165  1.0165
  0.8919  0.8919  0.9198  0.7679  0.7679  0.7293  0.6964  0.6964  0.5130  0.5130
  0.4835  0.3362  0.4321  0.3731  0.4011  0.3852  0.2231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.28759237
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446695.51857570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.21045853
  PAW double counting   =     57471.10465815   -57666.38756097
  entropy T*S    EENTRO =        -0.05021469
  eigenvalues    EBANDS =     -7615.40320363
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.39698978 eV

  energy without entropy =    -1018.34677509  energy(sigma->0) =    -1018.37188244


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.1669: real time    0.1726
    SETDIJ:  cpu time    0.9950: real time    1.0103
     EDDAV:  cpu time  128.1109: real time  128.4414
       DOS:  cpu time    0.0079: real time    0.0079
    CHARGE:  cpu time   20.9796: real time   21.0352
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time  150.2654: real time  150.6725

 eigenvalue-minimisations  : 37664
 total energy-change (2. order) : 0.3981510E-03  (-0.1468948E-05)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1692907 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.001532 electrons x Angstroem
 Tr[quadrupol]     -2271.467405

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.055390 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10073E-01    rms(broyden)= 0.10073E-01
  rms(prec ) = 0.21445E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8498
 16.4646  5.1523  5.1523  2.6468  2.5966  2.5966  1.7558  1.7558  1.1681  1.1681
  1.0157  0.9407  0.9407  0.8441  0.8441  0.7512  0.7512  0.7072  0.7072  0.5088
  0.5088  0.4820  0.3362  0.4393  0.4092  0.3959  0.3736  0.3813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.26184364
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446695.99886826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.21040203
  PAW double counting   =     57471.29204646   -57666.57520839
  entropy T*S    EENTRO =        -0.05021207
  eigenvalues    EBANDS =     -7614.89645120
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.39659163 eV

  energy without entropy =    -1018.34637956  energy(sigma->0) =    -1018.37148560


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.1674: real time    0.1726
    SETDIJ:  cpu time    1.1106: real time    1.1136
     EDDAV:  cpu time  125.7161: real time  126.0594
       DOS:  cpu time    0.0076: real time    0.0076
    CHARGE:  cpu time   20.7593: real time   20.8109
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time  147.7661: real time  148.1692

 eigenvalue-minimisations  : 36576
 total energy-change (2. order) : 0.1800292E-03  (-0.8358765E-06)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1693310 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.001874 electrons x Angstroem
 Tr[quadrupol]     -2271.488433

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.067745 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10056E-01    rms(broyden)= 0.10056E-01
  rms(prec ) = 0.21440E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8632
 16.9371  5.8402  5.8402  2.6041  2.6041  2.5886  1.8281  1.8281  1.1223  1.1223
  1.0615  0.9961  0.9961  0.8493  0.8493  0.7404  0.7404  0.7067  0.7067  0.5113
  0.5113  0.4820  0.3362  0.4399  0.4120  0.3970  0.3735  0.3826  0.2243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.24948873
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446696.10988596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.21041620
  PAW double counting   =     57471.38021002   -57666.66304109
  entropy T*S    EENTRO =        -0.05021190
  eigenvalues    EBANDS =     -7614.77324376
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.39641160 eV

  energy without entropy =    -1018.34619970  energy(sigma->0) =    -1018.37130565


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time    0.1643: real time    0.1685
    SETDIJ:  cpu time    1.0071: real time    1.0095
     EDDAV:  cpu time  128.0241: real time  128.3592
       DOS:  cpu time    0.0081: real time    0.0081
    CHARGE:  cpu time   20.9514: real time   21.0040
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time  150.1804: real time  150.5747

 eigenvalue-minimisations  : 37840
 total energy-change (2. order) : 0.9230268E-03  (-0.1539719E-05)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1686718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.003596 electrons x Angstroem
 Tr[quadrupol]     -2271.608460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.129977 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10245E-01    rms(broyden)= 0.10245E-01
  rms(prec ) = 0.21662E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9744
 17.6395  7.8151  6.6033  2.6440  2.6440  2.6015  1.8589  1.8589  1.2379  1.2379
  1.0529  1.0529  1.0560  0.8593  0.8593  0.7972  0.7972  0.7349  0.7349  0.6664
  0.6664  0.5029  0.5029  0.4816  0.3362  0.4379  0.4070  0.3945  0.3743  0.3775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.18725593
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446697.62506926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.21037693
  PAW double counting   =     57471.77959728   -57667.06100395
  entropy T*S    EENTRO =        -0.05021413
  eigenvalues    EBANDS =     -7613.19628754
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.39548857 eV

  energy without entropy =    -1018.34527445  energy(sigma->0) =    -1018.37038151


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1723
    SETDIJ:  cpu time    1.0299: real time    1.0327
     EDDAV:  cpu time  137.4339: real time  137.7908
       DOS:  cpu time    0.0350: real time    0.0354
    CHARGE:  cpu time   20.8562: real time   20.9079
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time  159.5272: real time  159.9446

 eigenvalue-minimisations  : 43360
 total energy-change (2. order) : 0.9852105E-03  (-0.5877592E-05)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1682895 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.006156 electrons x Angstroem
 Tr[quadrupol]     -2271.763021

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.222511 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10498E-01    rms(broyden)= 0.10498E-01
  rms(prec ) = 0.21779E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0592
 14.8177 14.8177  6.0458  2.7543  2.7543  2.5224  1.8898  1.8898  1.3114  1.3114
  1.0597  1.0597  0.9736  0.9020  0.9020  0.8241  0.8241  0.7571  0.7571  0.7065
  0.7065  0.5079  0.5079  0.4839  0.3362  0.4450  0.4274  0.4027  0.3902  0.3738
  0.3738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.09472069
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446699.08639135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.21033914
  PAW double counting   =     57471.90033156   -57667.18241654
  entropy T*S    EENTRO =        -0.05027568
  eigenvalues    EBANDS =     -7611.64066733
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.39450336 eV

  energy without entropy =    -1018.34422768  energy(sigma->0) =    -1018.36936552


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1696
    SETDIJ:  cpu time    1.0246: real time    1.0272
     EDDAV:  cpu time  133.9944: real time  134.3470
       DOS:  cpu time    0.0076: real time    0.0076
    CHARGE:  cpu time   20.9404: real time   20.9939
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time  156.1372: real time  156.5508

 eigenvalue-minimisations  : 41328
 total energy-change (2. order) :-0.7689761E-03  (-0.4370803E-05)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1687070 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.002848 electrons x Angstroem
 Tr[quadrupol]     -2271.594855

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.102945 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10511E-01    rms(broyden)= 0.10511E-01
  rms(prec ) = 0.21815E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0546
 16.2417 14.7015  6.0790  2.7515  2.7515  2.5120  1.9147  1.9147  1.2841  1.2841
  1.1422  1.1422  0.9061  0.9061  0.9428  0.8360  0.8360  0.7380  0.7380  0.7048
  0.7048  0.4453  0.4453  0.5045  0.5045  0.4833  0.3362  0.4391  0.3740  0.3783
  0.3954  0.4084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.21428814
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446698.70346089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.21120537
  PAW double counting   =     57471.72784524   -57667.01267235
  entropy T*S    EENTRO =        -0.05020091
  eigenvalues    EBANDS =     -7612.14213310
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.39527234 eV

  energy without entropy =    -1018.34507142  energy(sigma->0) =    -1018.37017188


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time    0.1697: real time    0.1737
    SETDIJ:  cpu time    1.0217: real time    1.0242
     EDDAV:  cpu time  151.0417: real time  151.4353
       DOS:  cpu time    0.0071: real time    0.0071
    CHARGE:  cpu time   20.9479: real time   21.0018
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time  173.1936: real time  173.6478

 eigenvalue-minimisations  : 51328
 total energy-change (2. order) : 0.6952476E-02  (-0.5249797E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1663324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.024257 electrons x Angstroem
 Tr[quadrupol]     -2272.779860

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000044 eV
 added-field ion interaction         -0.876734 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11273E-01    rms(broyden)= 0.11273E-01
  rms(prec ) = 0.22127E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1507
 17.0355 17.0355  5.9362  2.9437  2.5303  2.5303  1.8767  1.8767  1.7117  1.7117
  1.1409  1.1409  0.9670  0.9670  0.9446  0.8770  0.8770  0.8241  0.8241  0.7557
  0.7557  0.7015  0.7015  0.3362  0.4979  0.4979  0.5087  0.4794  0.4370  0.4058
  0.3936  0.3752  0.3756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1839.44045691
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446705.43440683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.20142856
  PAW double counting   =     57471.41902997   -57666.71506028
  entropy T*S    EENTRO =        -0.05048917
  eigenvalues    EBANDS =     -7604.60913519
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.38831986 eV

  energy without entropy =    -1018.33783070  energy(sigma->0) =    -1018.36307528


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time    0.1681: real time    0.1738
    SETDIJ:  cpu time    1.0216: real time    1.0271
     EDDAV:  cpu time  167.1326: real time  167.5703
       DOS:  cpu time    0.0082: real time    0.0082
    CHARGE:  cpu time   20.8949: real time   20.9471
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time  189.2313: real time  189.7323

 eigenvalue-minimisations  : 60784
 total energy-change (2. order) : 0.1310140E-01  (-0.6164475E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1638522 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.070209 electrons x Angstroem
 Tr[quadrupol]     -2275.465740

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000365 eV
 added-field ion interaction         -2.537631 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16738E-01    rms(broyden)= 0.16737E-01
  rms(prec ) = 0.24435E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0869
 17.0269 17.0269  5.9312  2.9434  2.5307  2.5307  1.8765  1.8765  1.7097  1.7097
  1.1401  1.1401  0.9670  0.9670  0.9464  0.8767  0.8767  0.8236  0.8236  0.7559
  0.7559  0.7013  0.7013  0.0100  0.5089  0.4978  0.4978  0.4794  0.3362  0.4370
  0.4059  0.3936  0.3752  0.3757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1837.77923812
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446722.09064503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.16854813
  PAW double counting   =     57467.38868502   -57662.73535531
  entropy T*S    EENTRO =        -0.05164894
  eigenvalues    EBANDS =     -7586.19389662
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.37521846 eV

  energy without entropy =    -1018.32356952  energy(sigma->0) =    -1018.34939399


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time    0.1772: real time    0.1816
    SETDIJ:  cpu time    1.0212: real time    1.0237
     EDDAV:  cpu time  176.6101: real time  177.0710
       DOS:  cpu time    0.0078: real time    0.0078
    CHARGE:  cpu time   20.9264: real time   20.9790
    MIXING:  cpu time    0.0298: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time  198.7724: real time  199.2931

 eigenvalue-minimisations  : 66064
 total energy-change (2. order) : 0.4471889E-02  (-0.1679922E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1636247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.092200 electrons x Angstroem
 Tr[quadrupol]     -2276.676490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000630 eV
 added-field ion interaction         -3.332470 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17760E-01    rms(broyden)= 0.17760E-01
  rms(prec ) = 0.24570E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1148
 16.9468 16.9468  5.4793  3.1486  2.5693  2.5693  2.2620  2.2620  2.0973  2.0973
  1.2269  1.2269  1.0192  1.0192  0.9279  0.9279  0.8841  0.8841  0.8822  0.7481
  0.7481  0.7457  0.7457  0.6745  0.6745  0.3362  0.5124  0.4929  0.4929  0.4807
  0.4377  0.4063  0.3938  0.3748  0.3762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1836.98413514
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446724.89220233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.15935575
  PAW double counting   =     57466.88385663   -57662.20628044
  entropy T*S    EENTRO =        -0.05181117
  eigenvalues    EBANDS =     -7582.60765631
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.37074657 eV

  energy without entropy =    -1018.31893541  energy(sigma->0) =    -1018.34484099


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time    0.2092: real time    0.2143
    SETDIJ:  cpu time    1.0335: real time    1.0360
     EDDAV:  cpu time  169.0488: real time  169.4765
       DOS:  cpu time    0.0082: real time    0.0082
    CHARGE:  cpu time   20.8548: real time   20.9064
    MIXING:  cpu time    0.0059: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time  191.1605: real time  191.6472

 eigenvalue-minimisations  : 61872
 total energy-change (2. order) : 0.4975194E-02  (-0.3644580E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1447352 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.138117 electrons x Angstroem
 Tr[quadrupol]     -2279.907703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001413 eV
 added-field ion interaction         -4.992085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27122E-01    rms(broyden)= 0.27120E-01
  rms(prec ) = 0.33845E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0827
 19.5755 15.2167  5.6872  3.3073  2.4177  2.4177  2.0655  2.0655  2.0233  2.0233
  0.9405  1.1767  1.1767  0.9920  0.9920  0.9065  0.9065  0.8540  0.8540  0.7698
  0.7698  0.6936  0.6936  0.7338  0.7338  0.6821  0.5143  0.4913  0.4913  0.4810
  0.3362  0.4378  0.4063  0.3939  0.3747  0.3763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1835.32373699
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446754.00336850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.12429752
  PAW double counting   =     57463.98372105   -57659.32668370
  entropy T*S    EENTRO =        -0.05230440
  eigenvalues    EBANDS =     -7551.77502651
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.36577138 eV

  energy without entropy =    -1018.31346697  energy(sigma->0) =    -1018.33961918


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time    0.1700: real time    0.1754
    SETDIJ:  cpu time    1.0008: real time    1.0033
     EDDAV:  cpu time  189.5003: real time  190.0028
       DOS:  cpu time    0.0396: real time    0.0397
    CHARGE:  cpu time   20.9360: real time   20.9881
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time  211.6527: real time  212.2153

 eigenvalue-minimisations  : 73232
 total energy-change (2. order) : 0.8333456E-03  (-0.5962120E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1520651 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.133923 electrons x Angstroem
 Tr[quadrupol]     -2279.762235

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001328 eV
 added-field ion interaction         -4.840510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20119E-01    rms(broyden)= 0.20118E-01
  rms(prec ) = 0.26391E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0405
 18.6262 16.1775  5.4323  3.2704  2.5881  2.5881  2.0910  2.0910  1.8303  1.8303
  1.0156  1.0156  1.1746  1.1746  0.9949  0.9949  0.9189  0.9189  0.8368  0.8368
  0.7801  0.7801  0.7280  0.7280  0.6734  0.5474  0.5474  0.5129  0.4929  0.4929
  0.4817  0.3362  0.4377  0.4063  0.3939  0.3747  0.3763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1835.47539614
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446747.82737930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.12624480
  PAW double counting   =     57463.78997838   -57659.11508136
  entropy T*S    EENTRO =        -0.05248037
  eigenvalues    EBANDS =     -7558.12147248
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.36493803 eV

  energy without entropy =    -1018.31245766  energy(sigma->0) =    -1018.33869785


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time    0.1759: real time    0.1803
    SETDIJ:  cpu time    1.0280: real time    1.0305
     EDDAV:  cpu time  185.4435: real time  185.9143
       DOS:  cpu time    0.0215: real time    0.0216
    CHARGE:  cpu time   20.9219: real time   20.9734
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time  207.5972: real time  208.1265

 eigenvalue-minimisations  : 70672
 total energy-change (2. order) : 0.8347468E-03  (-0.8098699E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1435670 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.160446 electrons x Angstroem
 Tr[quadrupol]     -2281.678669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001906 eV
 added-field ion interaction         -5.799155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28671E-01    rms(broyden)= 0.28671E-01
  rms(prec ) = 0.35381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9927
 18.9218 16.0978  5.5329  3.2447  2.5866  2.5866  2.0816  2.0816  1.8509  1.8509
  1.1803  1.1803  0.3533  0.9928  0.9928  0.8349  0.8349  0.9216  0.9216  0.8437
  0.8437  0.7771  0.7771  0.7262  0.7262  0.6846  0.4928  0.4928  0.3362  0.5098
  0.4967  0.4967  0.4823  0.4375  0.4063  0.3939  0.3747  0.3763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1834.51617250
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446767.64207388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.10651625
  PAW double counting   =     57459.81993902   -57655.10917472
  entropy T*S    EENTRO =        -0.05245214
  eigenvalues    EBANDS =     -7537.36288648
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.36410329 eV

  energy without entropy =    -1018.31165115  energy(sigma->0) =    -1018.33787722


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time    0.1931: real time    0.2367
    SETDIJ:  cpu time    1.0402: real time    1.0426
     EDDAV:  cpu time  170.7938: real time  171.2294
       DOS:  cpu time    0.0083: real time    0.0083
    CHARGE:  cpu time   21.0822: real time   21.1501
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time  193.1238: real time  193.6734

 eigenvalue-minimisations  : 62384
 total energy-change (2. order) : 0.5083669E-03  (-0.6622148E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1490814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.156388 electrons x Angstroem
 Tr[quadrupol]     -2281.714737

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001811 eV
 added-field ion interaction         -5.652473 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23213E-01    rms(broyden)= 0.23213E-01
  rms(prec ) = 0.28785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0290
 17.2719 17.2719  4.7265  3.3787  2.9003  2.9003  2.5215  2.5215  1.9312  1.9312
  1.8668  1.8668  1.1424  1.1424  0.9922  0.9922  0.8894  0.8894  0.7418  0.7418
  0.8051  0.8051  0.8244  0.7718  0.7718  0.7129  0.7129  0.3362  0.5387  0.5222
  0.4879  0.4879  0.4806  0.4381  0.3747  0.3763  0.4063  0.3939  0.2627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1834.66294971
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446762.21494303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.08904419
  PAW double counting   =     57458.32586997   -57653.62984787
  entropy T*S    EENTRO =        -0.05275412
  eigenvalues    EBANDS =     -7542.90376993
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.36359492 eV

  energy without entropy =    -1018.31084080  energy(sigma->0) =    -1018.33721786


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time    0.2026: real time    0.2074
    SETDIJ:  cpu time    1.0393: real time    1.0418
     EDDAV:  cpu time  172.6053: real time  173.0553
       DOS:  cpu time    0.0082: real time    0.0082
    CHARGE:  cpu time   20.9008: real time   20.9597
    MIXING:  cpu time    0.0236: real time    0.0237
    --------------------------------------------
      LOOP:  cpu time  194.7799: real time  195.2961

 eigenvalue-minimisations  : 63712
 total energy-change (2. order) : 0.3795816E-02  (-0.2451107E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1704232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.173062 electrons x Angstroem
 Tr[quadrupol]     -2283.908952

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002218 eV
 added-field ion interaction         -6.255135 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13145E-01    rms(broyden)= 0.13142E-01
  rms(prec ) = 0.19202E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0486
 17.0155 17.0155  4.5007  4.5007  3.7052  3.7052  2.6394  2.6394  1.7393  1.7393
  1.7270  1.7270  1.2841  1.2841  1.0181  1.0181  0.8474  0.8474  0.9185  0.9185
  0.8541  0.8541  0.7635  0.7635  0.7362  0.7362  0.6824  0.6074  0.6074  0.5125
  0.4900  0.4900  0.4809  0.3362  0.4380  0.4063  0.3939  0.3747  0.3763  0.2496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1834.05988152
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446766.08365114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.02355990
  PAW double counting   =     57455.61993596   -57650.87446093
  entropy T*S    EENTRO =        -0.05392526
  eigenvalues    EBANDS =     -7538.41099531
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.35979910 eV

  energy without entropy =    -1018.30587384  energy(sigma->0) =    -1018.33283647


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time    0.2310: real time    0.2370
    SETDIJ:  cpu time    1.0058: real time    1.0083
     EDDAV:  cpu time  189.0659: real time  189.5429
       DOS:  cpu time    0.0081: real time    0.0082
    CHARGE:  cpu time   20.7814: real time   20.8515
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time  211.0989: real time  211.6544

 eigenvalue-minimisations  : 73008
 total energy-change (2. order) :-0.5203862E-03  (-0.6541882E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1617217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.179204 electrons x Angstroem
 Tr[quadrupol]     -2284.643784

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002378 eV
 added-field ion interaction         -6.477140 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10573E-01    rms(broyden)= 0.10572E-01
  rms(prec ) = 0.16206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9992
 17.0158 17.0158  4.5059  4.5059  3.7056  3.7056  2.6407  2.6407  1.7397  1.7397
  1.7283  1.7283  1.2834  1.2834  1.0180  1.0180  0.8477  0.8477  0.9187  0.9187
  0.8542  0.8542  0.7636  0.7636  0.7361  0.7361  0.0066  0.6823  0.6072  0.6072
  0.3362  0.5125  0.4900  0.4900  0.4809  0.4380  0.4063  0.3939  0.3747  0.3763
  0.2495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1833.83771581
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446777.41555319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.02114169
  PAW double counting   =     57456.23213828   -57651.46434199
  entropy T*S    EENTRO =        -0.05347000
  eigenvalues    EBANDS =     -7526.87780625
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.36031949 eV

  energy without entropy =    -1018.30684949  energy(sigma->0) =    -1018.33358449


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time    0.1763: real time    0.1948
    SETDIJ:  cpu time    1.0363: real time    1.0391
     EDDAV:  cpu time  164.0101: real time  164.4290
       DOS:  cpu time    0.0083: real time    0.0083
    CHARGE:  cpu time   20.9620: real time   21.0153
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time  186.1998: real time  186.6932

 eigenvalue-minimisations  : 58768
 total energy-change (2. order) : 0.1421358E-02  (-0.2227545E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1682635 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.173981 electrons x Angstroem
 Tr[quadrupol]     -2284.614704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002242 eV
 added-field ion interaction         -6.288356 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94542E-02    rms(broyden)= 0.94540E-02
  rms(prec ) = 0.15826E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1702
 16.8158 16.8158  8.2471  8.2471  3.9741  3.4218  2.7914  2.7914  1.8874  1.8874
  1.5679  1.5679  1.3853  1.3853  1.0460  1.0460  0.9913  0.9913  0.8374  0.8374
  0.8638  0.8638  0.7621  0.7621  0.6838  0.6838  0.7473  0.7473  0.7307  0.6100
  0.6100  0.5128  0.4900  0.4900  0.4808  0.3362  0.4380  0.4063  0.3939  0.3747
  0.3763  0.2517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1834.02663675
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446772.73111071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.01546502
  PAW double counting   =     57454.95988561   -57650.18546651
  entropy T*S    EENTRO =        -0.05364947
  eigenvalues    EBANDS =     -7531.75051498
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.35889813 eV

  energy without entropy =    -1018.30524866  energy(sigma->0) =    -1018.33207339


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time    0.2025: real time    0.2066
    SETDIJ:  cpu time    1.0114: real time    1.0140
     EDDAV:  cpu time  170.9116: real time  171.3560
       DOS:  cpu time    0.0082: real time    0.0082
    CHARGE:  cpu time   20.8408: real time   20.8939
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time  192.9815: real time  193.4858

 eigenvalue-minimisations  : 62672
 total energy-change (2. order) : 0.6986756E-02  (-0.1030971E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1705727 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.172707 electrons x Angstroem
 Tr[quadrupol]     -2287.289654

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002209 eV
 added-field ion interaction         -6.242313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12478E-01    rms(broyden)= 0.12477E-01
  rms(prec ) = 0.17670E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2491
 16.2922 16.2922 11.2412 11.2412  3.7113  3.7113  2.6731  2.6731  1.8499  1.8499
  1.6061  1.6061  1.4105  1.4105  1.0798  1.0798  0.9994  0.9994  0.8558  0.8558
  0.8955  0.8955  0.7449  0.7449  0.7270  0.7270  0.7473  0.7159  0.7159  0.6120
  0.6120  0.5823  0.3362  0.5144  0.4897  0.4897  0.4807  0.4380  0.4063  0.3747
  0.3763  0.3939  0.2518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1834.07271210
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446808.74166068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.00605673
  PAW double counting   =     57453.97778338   -57649.10322427
  entropy T*S    EENTRO =        -0.05362708
  eigenvalues    EBANDS =     -7495.86980772
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.35191137 eV

  energy without entropy =    -1018.29828430  energy(sigma->0) =    -1018.32509784


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time    0.2008: real time    0.2052
    SETDIJ:  cpu time    1.0082: real time    1.0107
     EDDAV:  cpu time  191.2506: real time  191.7449
       DOS:  cpu time    0.0081: real time    0.0081
    CHARGE:  cpu time   20.8742: real time   20.9259
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time  213.3489: real time  213.9019

 eigenvalue-minimisations  : 73968
 total energy-change (2. order) : 0.1079894E-02  (-0.6018081E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1798189 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.162586 electrons x Angstroem
 Tr[quadrupol]     -2287.732791

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001958 eV
 added-field ion interaction         -5.876482 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20491E-01    rms(broyden)= 0.20491E-01
  rms(prec ) = 0.27022E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2819
 16.0010 16.0010 12.6695 12.6695  3.7810  3.7810  2.6078  2.6078  1.9087  1.9087
  1.7039  1.7039  1.3805  1.3805  1.1944  1.1944  0.9067  0.9067  0.9869  0.9869
  0.8973  0.8973  0.7710  0.7710  0.7538  0.7538  0.7529  0.7400  0.7400  0.6408
  0.6408  0.6074  0.6074  0.5128  0.4900  0.4900  0.4808  0.3362  0.4380  0.4063
  0.3747  0.3763  0.3939  0.2517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1834.43879494
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446809.54500904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.99985544
  PAW double counting   =     57456.11947396   -57651.27644753
  entropy T*S    EENTRO =        -0.05382417
  eigenvalues    EBANDS =     -7495.39353125
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.35083148 eV

  energy without entropy =    -1018.29700731  energy(sigma->0) =    -1018.32391940


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time    0.1645: real time    0.1694
    SETDIJ:  cpu time    1.0068: real time    1.0093
     EDDAV:  cpu time  178.0373: real time  178.4906
       DOS:  cpu time    0.0081: real time    0.0081
    CHARGE:  cpu time   20.9973: real time   21.0505
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time  200.2213: real time  200.7353

 eigenvalue-minimisations  : 66320
 total energy-change (2. order) : 0.2122442E-02  (-0.2976193E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1550676 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.203240 electrons x Angstroem
 Tr[quadrupol]     -2291.622057

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003059 eV
 added-field ion interaction         -7.345867 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11147E-01    rms(broyden)= 0.11146E-01
  rms(prec ) = 0.15313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0747
 14.6129 14.6129  7.1445  7.1445  4.7475  2.7561  2.7561  2.2018  2.2018  2.0419
  2.0419  1.4234  1.4234  1.3196  1.3196  0.9893  0.9893  0.7730  0.7730  0.8657
  0.8657  0.8384  0.8336  0.8336  0.7472  0.7472  0.2547  0.2567  0.5849  0.5546
  0.5301  0.5301  0.4960  0.3483  0.4615  0.4319  0.3770  0.3770  0.3919  0.3887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1832.96830867
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446863.92715790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.01933780
  PAW double counting   =     57456.78236475   -57651.97761818
  entropy T*S    EENTRO =        -0.05312987
  eigenvalues    EBANDS =     -7439.52067047
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.34870904 eV

  energy without entropy =    -1018.29557917  energy(sigma->0) =    -1018.32214411


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time    0.1660: real time    0.1718
    SETDIJ:  cpu time    1.0135: real time    1.0286
     EDDAV:  cpu time  167.8366: real time  168.2732
       DOS:  cpu time    0.0082: real time    0.0082
    CHARGE:  cpu time   20.9016: real time   20.9576
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time  189.9472: real time  190.4608

 eigenvalue-minimisations  : 60960
 total energy-change (2. order) : 0.6931582E-02  (-0.1707984E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1701991 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.165392 electrons x Angstroem
 Tr[quadrupol]     -2291.244866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002026 eV
 added-field ion interaction         -5.977916 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11432E-01    rms(broyden)= 0.11431E-01
  rms(prec ) = 0.16435E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0661
 15.2582 15.2582  6.9982  6.9982  5.0152  2.7800  2.7800  2.1661  2.1661  1.9359
  1.9359  1.4704  1.4704  1.5321  1.1025  1.1025  0.9506  0.9506  0.8911  0.8911
  0.8931  0.8931  0.7849  0.7849  0.6688  0.6688  0.1590  0.2511  0.5816  0.5816
  0.3534  0.3534  0.5298  0.3891  0.3923  0.4123  0.4829  0.4829  0.4476  0.4694
  0.4760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1834.33729239
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446854.82329043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.01969606
  PAW double counting   =     57457.38433564   -57652.58209720
  entropy T*S    EENTRO =        -0.05344641
  eigenvalues    EBANDS =     -7449.98412366
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.34177746 eV

  energy without entropy =    -1018.28833104  energy(sigma->0) =    -1018.31505425


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time    0.1701: real time    0.1744
    SETDIJ:  cpu time    1.0218: real time    1.0242
     EDDAV:  cpu time  173.1561: real time  173.5961
       DOS:  cpu time    0.0079: real time    0.0080
    CHARGE:  cpu time   20.9127: real time   20.9640
    MIXING:  cpu time    0.0301: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time  195.2987: real time  195.7969

 eigenvalue-minimisations  : 63744
 total energy-change (2. order) : 0.3030670E-02  (-0.3523552E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1670398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.170109 electrons x Angstroem
 Tr[quadrupol]     -2293.488645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002143 eV
 added-field ion interaction         -6.148396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10064E-01    rms(broyden)= 0.10064E-01
  rms(prec ) = 0.13454E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0871
 18.3135 11.0070  7.4540  7.4540  6.1981  2.8665  2.2945  2.2945  2.4123  2.0929
  2.0929  2.1284  1.4534  1.4534  1.0957  1.0957  1.0196  1.0196  0.7389  0.7389
  0.8541  0.8541  0.8992  0.8992  0.8422  0.8422  0.6388  0.6388  0.2737  0.2737
  0.5940  0.5435  0.5435  0.5001  0.4666  0.4626  0.4313  0.3500  0.3605  0.3918
  0.3918  0.3830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1834.16669567
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446883.45258462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.02081160
  PAW double counting   =     57456.11787810   -57651.31496721
  entropy T*S    EENTRO =        -0.05346644
  eigenvalues    EBANDS =     -7421.18297004
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.33874679 eV

  energy without entropy =    -1018.28528035  energy(sigma->0) =    -1018.31201357


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time    0.1800: real time    0.1843
    SETDIJ:  cpu time    1.0393: real time    1.0419
     EDDAV:  cpu time  163.3847: real time  163.8258
       DOS:  cpu time    0.0251: real time    0.0251
    CHARGE:  cpu time   20.9052: real time   20.9566
    MIXING:  cpu time    0.0160: real time    0.0160
    --------------------------------------------
      LOOP:  cpu time  185.5502: real time  186.0498

 eigenvalue-minimisations  : 58592
 total energy-change (2. order) : 0.4448384E-02  (-0.2869679E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1680673 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.147610 electrons x Angstroem
 Tr[quadrupol]     -2294.259781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001614 eV
 added-field ion interaction         -5.335215 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85279E-02    rms(broyden)= 0.85277E-02
  rms(prec ) = 0.12368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1226
 19.7359  8.4287  8.4287  7.6556  7.6556  2.9540  2.5348  2.5348  2.4568  2.4568
  1.8393  1.8393  1.6471  1.3601  1.3601  1.2479  1.2479  0.9317  0.9317  0.9399
  0.9399  0.8958  0.8958  0.7260  0.7260  0.7273  0.7273  0.8030  0.2526  0.2526
  0.6579  0.6579  0.5247  0.5247  0.5053  0.3504  0.4777  0.4610  0.4358  0.3659
  0.3891  0.3911  0.3970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1834.98040577
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446895.14228795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.02443133
  PAW double counting   =     57455.45337185   -57650.69358059
  entropy T*S    EENTRO =        -0.05345836
  eigenvalues    EBANDS =     -7410.26303661
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.33429840 eV

  energy without entropy =    -1018.28084004  energy(sigma->0) =    -1018.30756922


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time    0.1875: real time    0.1918
    SETDIJ:  cpu time    1.0110: real time    1.0134
     EDDAV:  cpu time  169.5354: real time  169.9686
       DOS:  cpu time    0.0355: real time    0.0356
    CHARGE:  cpu time   20.9303: real time   20.9815
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time  191.7067: real time  192.1980

 eigenvalue-minimisations  : 61856
 total energy-change (2. order) : 0.5299123E-02  (-0.3376153E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1724835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.117347 electrons x Angstroem
 Tr[quadrupol]     -2295.325500

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001020 eV
 added-field ion interaction         -4.241362 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86573E-02    rms(broyden)= 0.86570E-02
  rms(prec ) = 0.13564E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1477
 21.2556  8.8764  8.8764  7.2861  7.2861  2.8783  2.8783  2.9088  2.4258  2.4258
  1.9349  1.9349  1.9526  1.3086  1.3086  1.2013  1.2013  0.9796  0.9796  0.9266
  0.9266  0.9110  0.8581  0.8581  0.7661  0.7661  0.6917  0.6917  0.2306  0.2306
  0.6530  0.6530  0.6205  0.3510  0.3510  0.5257  0.5257  0.3890  0.3890  0.4110
  0.4324  0.4589  0.4977  0.4846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1836.07485201
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446910.19201914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.02985992
  PAW double counting   =     57455.75652453   -57651.03316523
  entropy T*S    EENTRO =        -0.05362319
  eigenvalues    EBANDS =     -7396.27128435
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.32899928 eV

  energy without entropy =    -1018.27537609  energy(sigma->0) =    -1018.30218768


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time    0.1675: real time    0.1705
    SETDIJ:  cpu time    1.0191: real time    1.0288
     EDDAV:  cpu time  158.7536: real time  159.1595
       DOS:  cpu time    0.0790: real time    0.0792
    CHARGE:  cpu time   20.8163: real time   20.8669
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time  180.8428: real time  181.3123

 eigenvalue-minimisations  : 55808
 total energy-change (2. order) : 0.6310363E-03  (-0.1395629E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1740350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.110994 electrons x Angstroem
 Tr[quadrupol]     -2295.303788

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000912 eV
 added-field ion interaction         -4.011763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85724E-02    rms(broyden)= 0.85724E-02
  rms(prec ) = 0.14104E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9501
 12.5305 12.5305  9.3643  3.9983  3.9983  2.7925  2.7925  2.5083  2.5083  2.0420
  2.0420  1.7880  1.4019  1.4019  1.2655  1.2655  0.9967  0.9967  0.8557  0.8557
  0.7665  0.7665  0.2107  0.2107  0.6981  0.6981  0.7337  0.5857  0.5857  0.2682
  0.5848  0.5459  0.3656  0.3656  0.4087  0.4269  0.4269  0.4803  0.4803  0.4614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1836.30455866
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446911.88941664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.02856836
  PAW double counting   =     57456.00528867   -57651.27953733
  entropy T*S    EENTRO =        -0.05372979
  eigenvalues    EBANDS =     -7394.80395633
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.32836824 eV

  energy without entropy =    -1018.27463846  energy(sigma->0) =    -1018.30150335


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time    0.1682: real time    0.1729
    SETDIJ:  cpu time    1.0400: real time    1.0426
     EDDAV:  cpu time  149.6533: real time  150.0307
       DOS:  cpu time    0.0079: real time    0.0080
    CHARGE:  cpu time   20.9611: real time   21.0119
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time  171.8373: real time  172.2728

 eigenvalue-minimisations  : 50368
 total energy-change (2. order) :-0.3755509E-03  (-0.8565424E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1696996 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.114152 electrons x Angstroem
 Tr[quadrupol]     -2295.400707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000965 eV
 added-field ion interaction         -4.125900 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76896E-02    rms(broyden)= 0.76896E-02
  rms(prec ) = 0.11896E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9815
 13.1505 13.1505 10.4099  3.9866  3.9866  2.7646  2.7646  2.7820  2.4914  2.0151
  2.0151  1.3898  1.3898  1.4127  1.4127  1.1191  1.1191  1.1162  0.8907  0.8907
  0.8687  0.7468  0.7468  0.7597  0.7597  0.5398  0.5398  0.2487  0.2487  0.5716
  0.5716  0.5678  0.5565  0.3807  0.3807  0.3662  0.3799  0.4062  0.4327  0.4582
  0.4524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1836.19036969
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446915.84976095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.03164499
  PAW double counting   =     57456.03745407   -57651.29853590
  entropy T*S    EENTRO =        -0.05359786
  eigenvalues    EBANDS =     -7390.74617399
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.32874379 eV

  energy without entropy =    -1018.27514593  energy(sigma->0) =    -1018.30194486


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time    0.1679: real time    0.1722
    SETDIJ:  cpu time    1.0123: real time    1.0187
     EDDAV:  cpu time  158.0156: real time  158.4148
       DOS:  cpu time    0.0075: real time    0.0078
    CHARGE:  cpu time   20.8440: real time   20.8951
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time  180.0540: real time  180.5154

 eigenvalue-minimisations  : 55504
 total energy-change (2. order) : 0.2890989E-02  (-0.4182796E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1768783 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.089121 electrons x Angstroem
 Tr[quadrupol]     -2295.622352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000588 eV
 added-field ion interaction         -3.221185 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10534E-01    rms(broyden)= 0.10534E-01
  rms(prec ) = 0.16737E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0545
 14.4777 14.4777 10.9653  4.4278  3.3630  3.3630  2.7747  2.6848  2.2576  2.2576
  1.9590  1.9590  1.7891  1.3647  1.3647  1.0349  1.0349  1.0393  1.0393  0.2063
  0.2063  0.7777  0.7777  0.8518  0.8518  0.8551  0.6285  0.6285  0.7143  0.7143
  0.3378  0.3378  0.5724  0.5724  0.5747  0.3661  0.5251  0.4200  0.4200  0.4156
  0.4420  0.4594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1837.09546138
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446914.89598924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.03323408
  PAW double counting   =     57455.79993618   -57651.08601213
  entropy T*S    EENTRO =        -0.05371697
  eigenvalues    EBANDS =     -7392.57862226
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.32585280 eV

  energy without entropy =    -1018.27213584  energy(sigma->0) =    -1018.29899432


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time    0.1709: real time    0.1737
    SETDIJ:  cpu time    1.0083: real time    1.0107
     EDDAV:  cpu time  152.9616: real time  153.3552
       DOS:  cpu time    0.0081: real time    0.0082
    CHARGE:  cpu time   20.9308: real time   20.9817
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time  175.0866: real time  175.5363

 eigenvalue-minimisations  : 52432
 total energy-change (2. order) :-0.8138121E-04  (-0.8092027E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1782095 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.087587 electrons x Angstroem
 Tr[quadrupol]     -2295.645115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000568 eV
 added-field ion interaction         -3.165753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11142E-01    rms(broyden)= 0.11142E-01
  rms(prec ) = 0.17628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0182
 14.3555 14.3555 10.9707  4.2160  4.2160  2.9017  2.9017  2.8051  2.3804  2.3804
  1.9260  1.9260  1.6875  1.4003  1.4003  1.0380  1.0380  1.0089  1.0089  0.7779
  0.7779  0.8329  0.8329  0.8438  0.7303  0.7303  0.6206  0.6206  0.2193  0.2193
  0.1655  0.5884  0.5780  0.5780  0.3447  0.3447  0.5253  0.3661  0.4231  0.4231
  0.4150  0.4466  0.4633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1837.15091358
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446915.79215562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.03031680
  PAW double counting   =     57455.86134562   -57651.14992436
  entropy T*S    EENTRO =        -0.05379978
  eigenvalues    EBANDS =     -7391.73248658
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.32593419 eV

  energy without entropy =    -1018.27213440  energy(sigma->0) =    -1018.29903429


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time    0.1680: real time    0.1724
    SETDIJ:  cpu time    1.0267: real time    1.0293
     EDDAV:  cpu time  151.1041: real time  151.4833
       DOS:  cpu time    0.0352: real time    0.0353
    CHARGE:  cpu time   20.9839: real time   21.0352
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time  173.3250: real time  173.7626

 eigenvalue-minimisations  : 50928
 total energy-change (2. order) : 0.6915319E-03  (-0.6066086E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1741951 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.087412 electrons x Angstroem
 Tr[quadrupol]     -2295.977778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000566 eV
 added-field ion interaction         -3.159396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93642E-02    rms(broyden)= 0.93641E-02
  rms(prec ) = 0.14469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0363
 14.9918 14.9918 11.5112  4.2362  4.2362  2.9295  2.9295  2.8057  2.3408  2.3408
  1.9693  1.9693  1.3964  1.3964  1.6291  0.5458  0.5458  1.0436  1.0436  1.0215
  1.0215  0.1719  0.1719  0.7760  0.7760  0.8453  0.8180  0.8180  0.6741  0.6741
  0.7259  0.7259  0.6236  0.5757  0.5757  0.3482  0.3482  0.5293  0.3669  0.4107
  0.4107  0.4181  0.4663  0.4514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1837.15727218
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446922.06765148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.03417161
  PAW double counting   =     57455.64893825   -57650.93763254
  entropy T*S    EENTRO =        -0.05371436
  eigenvalues    EBANDS =     -7385.46648248
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.32524265 eV

  energy without entropy =    -1018.27152830  energy(sigma->0) =    -1018.29838548


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time    0.1687: real time    0.1729
    SETDIJ:  cpu time    1.0673: real time    1.0700
     EDDAV:  cpu time  153.2391: real time  153.6384
       DOS:  cpu time    0.0078: real time    0.0079
    CHARGE:  cpu time   20.8067: real time   20.8601
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time  175.2970: real time  175.7566

 eigenvalue-minimisations  : 52608
 total energy-change (2. order) : 0.1314381E-02  (-0.5052296E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1731601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.075556 electrons x Angstroem
 Tr[quadrupol]     -2296.089879

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000423 eV
 added-field ion interaction         -2.730887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89507E-02    rms(broyden)= 0.89506E-02
  rms(prec ) = 0.13570E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0821
 16.9409 16.9409  6.9452  4.5875  2.8098  2.8098  2.9282  2.9282  1.9943  1.9943
  1.4172  1.4172  1.4486  1.4486  1.3672  1.0692  1.0692  0.3474  0.3474  0.7761
  0.7761  0.9516  0.9516  0.7965  0.7965  0.5364  0.5364  0.6714  0.6714  0.2593
  0.5099  0.5099  0.6191  0.3460  0.5511  0.5280  0.4109  0.4109  0.4139  0.4482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1837.58592397
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446924.57068082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.03859268
  PAW double counting   =     57454.92392391   -57650.23220638
  entropy T*S    EENTRO =        -0.05363005
  eigenvalues    EBANDS =     -7383.37570773
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.32392827 eV

  energy without entropy =    -1018.27029822  energy(sigma->0) =    -1018.29711325


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time    0.1759: real time    0.1803
    SETDIJ:  cpu time    1.0037: real time    1.0113
     EDDAV:  cpu time  170.8165: real time  171.2516
       DOS:  cpu time    0.0082: real time    0.0083
    CHARGE:  cpu time   20.9629: real time   21.0141
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time  192.9744: real time  193.4728

 eigenvalue-minimisations  : 62832
 total energy-change (2. order) : 0.1037575E-02  (-0.7096559E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1592979 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.062540 electrons x Angstroem
 Tr[quadrupol]     -2297.391247

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000290 eV
 added-field ion interaction         -2.260447 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15320E-01    rms(broyden)= 0.15320E-01
  rms(prec ) = 0.17636E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1248
 17.8958 17.8958  7.1575  4.7309  2.8552  2.8552  2.9020  2.9020  2.0478  2.0478
  1.7025  1.7025  1.1894  1.1894  1.3288  1.3046  1.3046  0.3175  0.3175  0.8648
  0.8648  0.9639  0.9639  0.7792  0.7792  0.7373  0.7373  0.4254  0.4254  0.3022
  0.3022  0.6286  0.6286  0.6167  0.6167  0.5891  0.4228  0.4228  0.5222  0.4538
  0.4233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1838.05649716
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446951.58736778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05094357
  PAW double counting   =     57454.26580176   -57649.62368717
  entropy T*S    EENTRO =        -0.05310821
  eigenvalues    EBANDS =     -7356.79182618
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.32289070 eV

  energy without entropy =    -1018.26978249  energy(sigma->0) =    -1018.29633659


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time    0.1759: real time    0.1800
    SETDIJ:  cpu time    1.0237: real time    1.0262
     EDDAV:  cpu time  164.3615: real time  164.7748
       DOS:  cpu time    0.0291: real time    0.0292
    CHARGE:  cpu time   20.9223: real time   20.9824
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time  186.5205: real time  187.0005

 eigenvalue-minimisations  : 58832
 total energy-change (2. order) : 0.4742522E-02  (-0.4687642E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1683123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.038948 electrons x Angstroem
 Tr[quadrupol]     -2298.059153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000112 eV
 added-field ion interaction         -1.407715 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11003E-01    rms(broyden)= 0.11003E-01
  rms(prec ) = 0.13009E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1462
 18.0225 18.0225  7.5477  4.7871  3.4133  3.1602  3.1602  2.8484  1.8467  1.8467
  1.9291  1.9291  1.2827  1.2827  1.4525  1.2916  1.2916  0.2838  0.2838  0.9929
  0.9929  0.8363  0.8363  0.9341  0.9341  0.7540  0.7540  0.7764  0.4932  0.4932
  0.2745  0.6413  0.6413  0.6226  0.3224  0.5198  0.4863  0.4863  0.3802  0.4321
  0.4321  0.4239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1838.90940688
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446955.55846744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05224122
  PAW double counting   =     57454.61688511   -57649.98242017
  entropy T*S    EENTRO =        -0.05343966
  eigenvalues    EBANDS =     -7353.66221027
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.31814818 eV

  energy without entropy =    -1018.26470851  energy(sigma->0) =    -1018.29142835


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time    0.1880: real time    0.1920
    SETDIJ:  cpu time    1.0132: real time    1.0179
     EDDAV:  cpu time  166.7008: real time  167.1228
       DOS:  cpu time    0.0137: real time    0.0138
    CHARGE:  cpu time   20.9537: real time   21.0063
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time  188.8764: real time  189.3597

 eigenvalue-minimisations  : 60208
 total energy-change (2. order) : 0.1977560E-03  (-0.9610349E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1524151 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.029987 electrons x Angstroem
 Tr[quadrupol]     -2300.694567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000067 eV
 added-field ion interaction         -1.083831 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17457E-01    rms(broyden)= 0.17456E-01
  rms(prec ) = 0.21266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1551
 18.3162 18.3162  7.1633  5.0833  3.4139  3.1787  3.1787  3.0640  2.3604  2.3604
  1.9342  1.9342  1.3055  1.3055  1.3841  1.1271  1.1271  1.2568  0.2529  0.2529
  1.0831  1.0831  0.8333  0.8333  0.7923  0.7923  0.8308  0.8308  0.4797  0.4797
  0.2790  0.3014  0.6132  0.6132  0.6504  0.6091  0.5821  0.5213  0.3914  0.4435
  0.4435  0.4279  0.4414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1839.23333673
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1446993.08199162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.06196442
  PAW double counting   =     57455.40121999   -57650.77127472
  entropy T*S    EENTRO =        -0.05289499
  eigenvalues    EBANDS =     -7316.46816638
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.31795042 eV

  energy without entropy =    -1018.26505543  energy(sigma->0) =    -1018.29150293


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time    0.1724: real time    0.1770
    SETDIJ:  cpu time    1.0254: real time    1.0279
     EDDAV:  cpu time  170.1991: real time  170.6336
       DOS:  cpu time    0.0252: real time    0.0252
    CHARGE:  cpu time   20.9483: real time   20.9993
    MIXING:  cpu time    0.0131: real time    0.0131
    --------------------------------------------
      LOOP:  cpu time  192.3834: real time  192.8762

 eigenvalue-minimisations  : 62272
 total energy-change (2. order) : 0.5770993E-02  (-0.3195946E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1544635 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.003515 electrons x Angstroem
 Tr[quadrupol]     -2302.789479

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.127035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13974E-01    rms(broyden)= 0.13974E-01
  rms(prec ) = 0.16685E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2200
 19.1451 19.1451  6.6936  6.6936  3.8330  3.8330  2.5731  2.5731  2.5274  2.5274
  1.7887  1.7887  1.9276  1.9276  1.2808  1.2808  1.1680  1.1680  1.1884  1.1020
  0.2318  0.2318  0.8153  0.8153  0.7786  0.7786  0.8366  0.8366  0.7678  0.7678
  0.4639  0.4639  0.6622  0.6622  0.3003  0.3003  0.6303  0.5203  0.5203  0.4023
  0.4242  0.4242  0.4501  0.4284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.19019835
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447014.13994509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.06148747
  PAW double counting   =     57456.33610703   -57651.68252551
  entropy T*S    EENTRO =        -0.05289382
  eigenvalues    EBANDS =     -7296.38446401
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.31217943 eV

  energy without entropy =    -1018.25928561  energy(sigma->0) =    -1018.28573252


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time    0.1971: real time    0.2005
    SETDIJ:  cpu time    1.0525: real time    1.0550
     EDDAV:  cpu time  163.5606: real time  163.9741
       DOS:  cpu time    0.0083: real time    0.0083
    CHARGE:  cpu time   20.8583: real time   20.9214
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time  185.6843: real time  186.1667

 eigenvalue-minimisations  : 58480
 total energy-change (2. order) : 0.7834784E-02  (-0.9106401E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1513094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.006091 electrons x Angstroem
 Tr[quadrupol]     -2307.375894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.220154 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13724E-01    rms(broyden)= 0.13724E-01
  rms(prec ) = 0.17919E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3108
 18.8563 18.8563  7.6008  5.4246  3.9323  3.9323  2.9543  2.9543  2.0521  2.0521
  1.7429  1.7429  1.1594  1.1594  1.4493  1.4493  1.1504  1.1504  0.9035  0.9035
  0.9782  0.9371  0.9371  0.7759  0.7759  0.0816  0.4401  0.4401  0.3015  0.3015
  0.2915  0.6832  0.6832  0.5787  0.5787  0.4982  0.4831  0.4248  0.4046  0.4118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.53738552
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447065.18150433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.06615975
  PAW double counting   =     57455.33595835   -57650.65499444
  entropy T*S    EENTRO =        -0.05278787
  eigenvalues    EBANDS =     -7245.71441778
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.30434464 eV

  energy without entropy =    -1018.25155677  energy(sigma->0) =    -1018.27795071


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time    0.1873: real time    0.1917
    SETDIJ:  cpu time    1.0345: real time    1.0369
     EDDAV:  cpu time  168.7201: real time  169.1513
       DOS:  cpu time    0.0080: real time    0.0081
    CHARGE:  cpu time   20.9378: real time   20.9901
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time  190.8944: real time  191.3849

 eigenvalue-minimisations  : 61168
 total energy-change (2. order) : 0.2837853E-03  (-0.2597660E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1471063 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.005310 electrons x Angstroem
 Tr[quadrupol]     -2310.578344

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction          0.191914 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15495E-01    rms(broyden)= 0.15494E-01
  rms(prec ) = 0.20230E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3313
 19.0023 19.0023  9.0246  5.5089  3.9790  3.9790  3.0249  3.0249  2.0281  2.0281
  1.9099  1.9099  1.4855  1.4855  1.0860  1.0860  0.0773  1.2296  1.0415  1.0415
  0.9142  0.9142  0.9607  0.9097  0.9097  0.7656  0.7656  0.2323  0.2323  0.4691
  0.4691  0.6972  0.6359  0.6359  0.3238  0.5610  0.5163  0.4782  0.4102  0.4102
  0.4154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.50914564
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447089.51037145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.07013632
  PAW double counting   =     57458.21987756   -57653.48333563
  entropy T*S    EENTRO =        -0.05263249
  eigenvalues    EBANDS =     -7221.41673698
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.30406086 eV

  energy without entropy =    -1018.25142837  energy(sigma->0) =    -1018.27774461


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time    0.1661: real time    0.1705
    SETDIJ:  cpu time    1.0076: real time    1.0102
     EDDAV:  cpu time  161.8495: real time  162.2709
       DOS:  cpu time    0.0082: real time    0.0082
    CHARGE:  cpu time   20.7792: real time   20.8296
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time  183.8177: real time  184.2964

 eigenvalue-minimisations  : 57664
 total energy-change (2. order) :-0.1040029E-02  (-0.7244273E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1514368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.025010 electrons x Angstroem
 Tr[quadrupol]     -2310.784694

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000046 eV
 added-field ion interaction          0.903950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11850E-01    rms(broyden)= 0.11850E-01
  rms(prec ) = 0.15368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3703
 19.0514 19.0514 11.4675  5.5407  4.1801  3.6596  3.1392  3.1392  2.1797  2.1797
  1.9474  1.9474  1.5438  1.5438  0.1759  1.2240  1.2240  1.3235  0.8642  0.8642
  0.9133  0.9133  1.0140  1.0140  0.1949  0.1949  0.7059  0.7059  0.7743  0.7743
  0.7322  0.7322  0.3196  0.5878  0.5303  0.5303  0.3678  0.5306  0.5052  0.4133
  0.4263  0.4263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1841.22113773
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447082.65115737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.06718231
  PAW double counting   =     57458.80618422   -57654.04949809
  entropy T*S    EENTRO =        -0.05266322
  eigenvalues    EBANDS =     -7229.00614263
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.30510089 eV

  energy without entropy =    -1018.25243767  energy(sigma->0) =    -1018.27876928


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time    0.1696: real time    0.1755
    SETDIJ:  cpu time    1.0072: real time    1.0099
     EDDAV:  cpu time  157.4617: real time  157.8613
       DOS:  cpu time    0.0078: real time    0.0078
    CHARGE:  cpu time   21.0199: real time   21.0710
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time  179.6733: real time  180.1325

 eigenvalue-minimisations  : 54848
 total energy-change (2. order) :-0.5162357E-03  (-0.8720741E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1612904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.049984 electrons x Angstroem
 Tr[quadrupol]     -2310.609666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000185 eV
 added-field ion interaction          1.806633 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46268E-02    rms(broyden)= 0.46264E-02
  rms(prec ) = 0.51802E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3722
 19.0509 19.0509 12.6738  5.5591  4.1973  3.6594  3.0593  3.0593  2.2735  2.2735
  1.9757  1.9757  1.6621  1.5105  1.5105  1.1619  1.1619  0.8470  0.8470  0.9466
  0.9466  0.3272  0.3272  1.0420  1.0420  0.1104  0.8344  0.8344  0.8586  0.8586
  0.3062  0.3476  0.3476  0.6984  0.6984  0.6051  0.6051  0.5268  0.5268  0.4789
  0.3980  0.4160  0.4124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.12368259
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447068.67168237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.06111407
  PAW double counting   =     57458.66389521   -57653.88716704
  entropy T*S    EENTRO =        -0.05301191
  eigenvalues    EBANDS =     -7243.90230384
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.30561712 eV

  energy without entropy =    -1018.25260521  energy(sigma->0) =    -1018.27911117


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




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time    0.1654: real time    0.1709
    SETDIJ:  cpu time    1.0089: real time    1.0113
     EDDAV:  cpu time  164.8462: real time  165.2710
       DOS:  cpu time    0.0078: real time    0.0079
    CHARGE:  cpu time   21.0148: real time   21.0693
    MIXING:  cpu time    0.0096: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time  187.0529: real time  187.5401

 eigenvalue-minimisations  : 58880
 total energy-change (2. order) :-0.1304277E-02  (-0.1442932E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1619081 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.055702 electrons x Angstroem
 Tr[quadrupol]     -2310.809887

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000230 eV
 added-field ion interaction          2.013281 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43676E-02    rms(broyden)= 0.43675E-02
  rms(prec ) = 0.50185E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4794
 20.6155 20.6155 14.2772  5.9787  4.2278  3.7909  3.1792  3.1792  2.2995  2.2995
  1.9867  1.9867  1.5497  1.5497  1.6364  0.9864  0.9864  1.1561  1.1561  1.1588
  1.1588  0.9334  0.9334  0.1140  0.8312  0.8312  0.8975  0.8975  0.2741  0.2741
  0.4992  0.4992  0.7383  0.7383  0.6980  0.3148  0.5641  0.5641  0.5227  0.5227
  0.4552  0.3888  0.4103  0.4183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.33028496
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447065.03465962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05926338
  PAW double counting   =     57457.51627495   -57652.73958294
  entropy T*S    EENTRO =        -0.05299093
  eigenvalues    EBANDS =     -7247.74536736
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.30692140 eV

  energy without entropy =    -1018.25393047  energy(sigma->0) =    -1018.28042594


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




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time    0.1679: real time    0.1734
    SETDIJ:  cpu time    1.0119: real time    1.0151
     EDDAV:  cpu time  164.1600: real time  164.6068
       DOS:  cpu time    0.0093: real time    0.0093
    CHARGE:  cpu time   20.9883: real time   21.0436
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time  186.3448: real time  186.8558

 eigenvalue-minimisations  : 58688
 total energy-change (2. order) :-0.1173229E-02  (-0.1391718E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1653348 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.064656 electrons x Angstroem
 Tr[quadrupol]     -2311.526966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000310 eV
 added-field ion interaction          2.336931 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27685E-02    rms(broyden)= 0.27684E-02
  rms(prec ) = 0.29947E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4623
 16.5440 16.5440 16.2061  5.5635  4.0837  3.9701  2.8672  2.8672  1.8942  1.8942
  1.9655  1.9655  1.8655  1.6222  1.6222  0.5857  0.5857  1.0771  1.0771  0.0615
  1.2090  1.0495  1.0495  0.6920  0.6920  0.9755  0.9755  0.8035  0.8035  0.3439
  0.3439  0.3177  0.6449  0.6449  0.6372  0.4345  0.4345  0.5794  0.4993  0.4993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.65385525
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447066.19795343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05537879
  PAW double counting   =     57456.27569783   -57651.47906543
  entropy T*S    EENTRO =        -0.05297411
  eigenvalues    EBANDS =     -7246.92288967
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.30809463 eV

  energy without entropy =    -1018.25512052  energy(sigma->0) =    -1018.28160757


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




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time    0.2029: real time    0.2088
    SETDIJ:  cpu time    1.0103: real time    1.0160
     EDDAV:  cpu time  158.2967: real time  158.7170
       DOS:  cpu time    0.0060: real time    0.0060
    CHARGE:  cpu time   21.0609: real time   21.1161
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time  180.5840: real time  181.0712

 eigenvalue-minimisations  : 55472
 total energy-change (2. order) :-0.9147119E-03  (-0.1248508E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1689361 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.060272 electrons x Angstroem
 Tr[quadrupol]     -2311.695677

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000269 eV
 added-field ion interaction          2.178468 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41812E-02    rms(broyden)= 0.41810E-02
  rms(prec ) = 0.56066E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5587
 20.0790 16.6950 16.6950  5.4303  5.4303  3.8271  2.5343  2.5343  2.5005  2.2510
  2.2510  1.6828  1.6828  1.3450  1.3450  1.4652  1.4652  0.6363  0.6363  1.0837
  1.0837  1.1497  0.7433  0.7433  0.1340  0.9009  0.9009  0.7968  0.7968  0.7371
  0.7371  0.3335  0.3335  0.3150  0.6215  0.6215  0.4124  0.4124  0.5821  0.5168
  0.4640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.49543348
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447062.26780672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05020345
  PAW double counting   =     57455.62578781   -57650.84184225
  entropy T*S    EENTRO =        -0.05304494
  eigenvalues    EBANDS =     -7250.67759635
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.30900934 eV

  energy without entropy =    -1018.25596440  energy(sigma->0) =    -1018.28248687


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




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time    0.1686: real time    0.1738
    SETDIJ:  cpu time    1.0204: real time    1.0230
     EDDAV:  cpu time  107.0881: real time  107.3728
       DOS:  cpu time    0.0139: real time    0.0141
    CHARGE:  cpu time   16.3291: real time   16.3707
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time  124.6267: real time  124.9611

 eigenvalue-minimisations  : 52656
 total energy-change (2. order) :-0.4170218E-03  (-0.7392340E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1664656 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.062545 electrons x Angstroem
 Tr[quadrupol]     -2312.255477

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000290 eV
 added-field ion interaction          2.260621 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24955E-02    rms(broyden)= 0.24955E-02
  rms(prec ) = 0.29873E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5623
 21.6392 16.8092 16.8092  5.4996  5.4996  3.5600  2.7345  2.7345  2.4556  2.1262
  2.1262  1.8173  1.8173  1.5155  1.5155  0.6301  0.6301  1.3395  1.0957  1.0957
  1.1763  1.1763  0.7885  0.7885  0.1495  0.6792  0.6792  0.8144  0.8144  0.8795
  0.8795  0.6786  0.6786  0.3531  0.3531  0.3183  0.3648  0.6083  0.5745  0.5263
  0.4421  0.4421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.57756584
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447069.21648887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05193818
  PAW double counting   =     57455.43414148   -57650.66235613
  entropy T*S    EENTRO =        -0.05296794
  eigenvalues    EBANDS =     -7243.80111508
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.30942636 eV

  energy without entropy =    -1018.25645843  energy(sigma->0) =    -1018.28294240


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time    0.1656: real time    0.1701
    SETDIJ:  cpu time    1.0126: real time    1.0152
     EDDAV:  cpu time  100.8157: real time  101.0851
       DOS:  cpu time    0.0061: real time    0.0061
    CHARGE:  cpu time   16.1326: real time   16.1893
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time  118.1394: real time  118.4726

 eigenvalue-minimisations  : 52480
 total energy-change (2. order) :-0.1963659E-03  (-0.9257474E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1662819 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.065283 electrons x Angstroem
 Tr[quadrupol]     -2312.272375

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000316 eV
 added-field ion interaction          2.359594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18334E-02    rms(broyden)= 0.18333E-02
  rms(prec ) = 0.23808E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6175
 24.7277 16.6341 16.6341  5.7485  5.7485  3.5195  2.6903  2.6903  2.6146  2.1567
  2.1567  1.9749  1.9749  1.4624  1.4624  1.5299  1.2071  1.2071  0.4399  0.4399
  1.2230  1.2230  1.0565  1.0565  0.6381  0.6381  0.8181  0.8181  0.8415  0.8415
  0.8441  0.3492  0.3492  0.2508  0.3200  0.6975  0.4123  0.4123  0.6016  0.6016
  0.5719  0.5199  0.4487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.67651283
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447068.58990179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05277223
  PAW double counting   =     57455.18255089   -57650.41443231
  entropy T*S    EENTRO =        -0.05291569
  eigenvalues    EBANDS =     -7244.52406505
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.30962273 eV

  energy without entropy =    -1018.25670704  energy(sigma->0) =    -1018.28316488


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time    0.1716: real time    0.1760
    SETDIJ:  cpu time    1.0417: real time    1.0446
     EDDAV:  cpu time   98.3586: real time   98.6254
       DOS:  cpu time    0.0704: real time    0.0705
    CHARGE:  cpu time   17.7910: real time   17.8377
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time  117.4400: real time  117.7608

 eigenvalue-minimisations  : 50400
 total energy-change (2. order) :-0.3822489E-03  (-0.6644785E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1671852 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.064079 electrons x Angstroem
 Tr[quadrupol]     -2312.487909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000304 eV
 added-field ion interaction          2.316073 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26771E-02    rms(broyden)= 0.26770E-02
  rms(prec ) = 0.35995E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6760
 26.8468 16.8419 16.8419  7.4073  4.5685  3.5151  3.0998  2.7877  2.7877  2.8885
  2.1168  2.1168  1.7304  1.7304  0.4211  0.4211  1.2119  1.2119  1.3482  1.3482
  1.1423  1.1423  0.9862  0.9862  1.0711  0.6668  0.6668  0.8191  0.8191  0.9442
  0.9442  0.3869  0.3869  0.2802  0.3192  0.7194  0.3783  0.6376  0.6376  0.5922
  0.5922  0.5195  0.4211  0.4442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.63300266
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447070.46123881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05090061
  PAW double counting   =     57454.84904804   -57650.09077708
  entropy T*S    EENTRO =        -0.05297644
  eigenvalues    EBANDS =     -7242.59782013
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.31000498 eV

  energy without entropy =    -1018.25702854  energy(sigma->0) =    -1018.28351676


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time    0.1951: real time    0.2005
    SETDIJ:  cpu time    1.0094: real time    1.0120
     EDDAV:  cpu time   93.8406: real time   94.0912
       DOS:  cpu time    0.0069: real time    0.0069
    CHARGE:  cpu time   16.3146: real time   16.3562
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time  111.3734: real time  111.6736

 eigenvalue-minimisations  : 49312
 total energy-change (2. order) :-0.5915116E-04  (-0.5066277E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1650051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.065132 electrons x Angstroem
 Tr[quadrupol]     -2312.630895

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000314 eV
 added-field ion interaction          2.354109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10880E-02    rms(broyden)= 0.10879E-02
  rms(prec ) = 0.11947E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4897
 17.4555 17.4555 14.3033  7.1424  3.8545  2.9441  2.9441  2.3019  2.3019  2.0664
  2.0664  1.9174  1.9174  1.7196  1.0673  1.0673  1.2924  1.2924  0.0426  1.3145
  0.9930  0.9930  1.0766  1.0766  0.9039  0.9039  0.7096  0.7096  0.2975  0.2975
  0.5525  0.5525  0.4506  0.4506  0.6815  0.3825  0.5979  0.5631  0.4971  0.4327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.67102909
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447072.58228819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05268441
  PAW double counting   =     57455.03023294   -57650.27879318
  entropy T*S    EENTRO =        -0.05288440
  eigenvalues    EBANDS =     -7240.50990097
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.31006413 eV

  energy without entropy =    -1018.25717973  energy(sigma->0) =    -1018.28362193


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time    0.1640: real time    0.1684
    SETDIJ:  cpu time    1.0133: real time    1.0158
     EDDAV:  cpu time   96.3232: real time   96.5991
       DOS:  cpu time    0.0270: real time    0.0270
    CHARGE:  cpu time   16.0202: real time   16.0650
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time  113.5538: real time  113.8816

 eigenvalue-minimisations  : 48640
 total energy-change (2. order) : 0.1186147E-03  (-0.1946847E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1653746 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.063424 electrons x Angstroem
 Tr[quadrupol]     -2312.670159

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000298 eV
 added-field ion interaction          2.292405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11099E-02    rms(broyden)= 0.11098E-02
  rms(prec ) = 0.14324E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5478
 23.1581 14.6381 14.6381  7.2202  4.0491  3.0187  3.0187  2.0604  2.0604  2.2922
  2.0961  2.0961  2.0516  1.8674  1.1544  1.1544  1.3331  1.3331  1.1603  1.1603
  0.0354  1.2265  1.0623  1.0623  0.8942  0.8942  0.7007  0.7007  0.3600  0.3600
  0.5787  0.5787  0.5194  0.5194  0.3319  0.3593  0.6657  0.4333  0.4765  0.6006
  0.5401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.60934096
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447073.26403250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05265735
  PAW double counting   =     57455.08095130   -57650.33024791
  entropy T*S    EENTRO =        -0.05288620
  eigenvalues    EBANDS =     -7239.76558467
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.30994552 eV

  energy without entropy =    -1018.25705932  energy(sigma->0) =    -1018.28350242


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time    0.1695: real time    0.1736
    SETDIJ:  cpu time    1.0042: real time    1.0068
     EDDAV:  cpu time   91.3510: real time   91.6240
       DOS:  cpu time    0.0366: real time    0.0367
    CHARGE:  cpu time   17.4192: real time   17.4819
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time  109.9872: real time  110.3299

 eigenvalue-minimisations  : 44208
 total energy-change (2. order) :-0.4774593E-04  (-0.1617773E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1643735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.062329 electrons x Angstroem
 Tr[quadrupol]     -2312.782746

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000288 eV
 added-field ion interaction          2.252800 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31698E-03    rms(broyden)= 0.31671E-03
  rms(prec ) = 0.38594E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5436
 23.1804 14.5821 14.5821  7.9442  3.9778  3.1115  3.1115  2.2753  2.2753  2.2867
  2.2867  1.8578  1.8578  1.6965  1.6965  1.7951  1.1410  1.1410  0.0355  1.0518
  1.0518  1.1311  1.0533  1.0533  1.0063  1.0063  0.8152  0.8152  0.6876  0.6876
  0.4714  0.4714  0.3015  0.3015  0.7304  0.3817  0.3817  0.5914  0.5807  0.4331
  0.5103  0.4834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.56974690
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447074.84477139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05292139
  PAW double counting   =     57455.02810158   -57650.27904319
  entropy T*S    EENTRO =        -0.05284773
  eigenvalues    EBANDS =     -7238.14395698
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.30999326 eV

  energy without entropy =    -1018.25714554  energy(sigma->0) =    -1018.28356940


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time    0.1735: real time    0.1786
    SETDIJ:  cpu time    1.0281: real time    1.0308
     EDDAV:  cpu time   92.1618: real time   92.4407
       DOS:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   93.3708: real time   93.6576

 eigenvalue-minimisations  : 48048
 total energy-change (2. order) :-0.2361698E-04  (-0.2455792E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1643735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.061023 electrons x Angstroem
 Tr[quadrupol]     -2312.794380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000276 eV
 added-field ion interaction          2.205605 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.52256390
  Ewald energy   TEWEN  =   1403153.02558064
  -Hartree energ DENC   =  -1447074.97430776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05284025
  PAW double counting   =     57454.95416122   -57650.20552705
  entropy T*S    EENTRO =        -0.05283729
  eigenvalues    EBANDS =     -7237.96676630
  atomic energy  EATOM  =     45816.33427552
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.31001688 eV

  energy without entropy =    -1018.25717958  energy(sigma->0) =    -1018.28359823


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




 average (electrostatic) potential at core
  the test charge radii are     1.0703  0.7215  1.1929  1.0397
  (the norm of the test charge is              1.0000)
       1 -92.1802       2 -92.2843       3 -92.0575       4 -91.9812       5 -92.0458
       6 -92.0603       7 -77.2973       8 -75.7667       9 -77.3735      10 -75.9507
      11 -76.0023      12 -76.0023      13 -77.3735      14 -76.3577      15 -77.0973
      16 -75.7667      17 -77.0973      18 -77.1272      19 -76.8942      20 -77.2973
      21 -77.0321      22 -76.0610      23 -75.8174      24 -77.0429      25 -77.4624
      26 -75.3148      27 -75.8930      28 -75.8930      29 -77.4624      30 -77.0879
      31 -75.5537      32 -75.6471      33 -75.6471      34 -77.3585      35 -75.6670
      36 -75.6347      37 -75.6347      38 -77.3803      39 -77.3803      40 -75.7170
      41 -75.6765      42 -75.6765      43 -77.3585      44 -43.4359      45 -43.4530
      46 -42.4723      47 -43.3824      48 -43.1712      49 -43.7045      50 -41.8722
      51 -41.7138      52 -41.6430      53 -41.6143      54 -41.7080      55 -43.4303
      56 -42.3414      57 -83.5264      58 -83.5139      59 -83.4935      60 -83.4752
      61 -83.4683      62 -83.4259
 
 
 
 E-fermi :   3.9737     XC(G=0):  -7.7216     alpha+bet : -8.9364


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -57.2665      2.00000
      2     -57.2417      2.00000
      3     -57.2157      2.00000
      4     -57.1958      2.00000
      5     -57.1910      2.00000
      6     -57.1614      2.00000
      7     -55.0412      2.00000
      8     -54.9744      2.00000
      9     -54.8654      2.00000
     10     -54.8545      2.00000
     11     -54.8497      2.00000
     12     -54.7912      2.00000
     13     -34.4856      2.00000
     14     -34.2480      2.00000
     15     -34.2295      2.00000
     16     -34.2247      2.00000
     17     -34.1770      2.00000
     18     -33.9721      2.00000
     19     -33.2841      2.00000
     20     -33.1660      2.00000
     21     -32.7162      2.00000
     22     -32.5803      2.00000
     23     -32.5533      2.00000
     24     -32.5182      2.00000
     25     -32.4720      2.00000
     26     -32.4709      2.00000
     27     -32.4109      2.00000
     28     -32.4033      2.00000
     29     -32.4033      2.00000
     30     -32.3689      2.00000
     31     -32.3689      2.00000
     32     -32.3607      2.00000
     33     -32.3438      2.00000
     34     -32.3437      2.00000
     35     -32.3352      2.00000
     36     -32.3243      2.00000
     37     -32.3242      2.00000
     38     -32.3234      2.00000
     39     -32.3233      2.00000
     40     -32.3223      2.00000
     41     -32.3222      2.00000
     42     -32.3162      2.00000
     43     -32.3008      2.00000
     44     -30.4897      2.00000
     45     -30.4593      2.00000
     46     -30.4593      2.00000
     47     -30.4486      2.00000
     48     -30.4486      2.00000
     49     -30.3916      2.00000
     50     -30.3436      2.00000
     51     -30.3401      2.00000
     52     -30.3401      2.00000
     53     -30.3258      2.00000
     54     -30.3258      2.00000
     55     -30.3232      2.00000
     56     -30.3232      2.00000
     57     -30.2923      2.00000
     58     -30.2796      2.00000
     59     -30.2796      2.00000
     60     -30.2352      2.00000
     61     -30.1891      2.00000
     62     -18.8691      2.00000
     63     -18.7790      2.00000
     64     -18.6968      2.00000
     65     -18.6190      2.00000
     66     -18.5615      2.00000
     67     -18.3753      2.00000
     68     -18.2756      2.00000
     69     -18.1661      2.00000
     70     -18.1556      2.00000
     71     -18.1394      2.00000
     72     -18.0784      2.00000
     73     -17.8877      2.00000
     74     -17.7037      2.00000
     75     -17.5457      2.00000
     76     -17.4458      2.00000
     77     -17.3711      2.00000
     78     -17.3385      2.00000
     79     -17.1658      2.00000
     80     -17.1075      2.00000
     81     -17.0762      2.00000
     82     -17.0226      2.00000
     83     -16.9713      2.00000
     84     -16.9489      2.00000
     85     -16.5084      2.00000
     86     -16.3744      2.00000
     87     -16.3085      2.00000
     88     -16.1882      2.00000
     89     -16.1246      2.00000
     90     -16.0944      2.00000
     91     -16.0616      2.00000
     92     -16.0345      2.00000
     93     -16.0184      2.00000
     94     -15.9960      2.00000
     95     -15.9889      2.00000
     96     -15.8861      2.00000
     97     -15.7881      2.00000
     98     -15.7544      2.00000
     99     -15.6632      2.00000
    100     -15.6632      2.00000
    101     -15.5263      2.00000
    102     -15.5225      2.00000
    103     -15.5225      2.00000
    104     -15.5077      2.00000
    105     -15.5077      2.00000
    106     -15.4974      2.00000
    107     -15.4974      2.00000
    108     -15.4536      2.00000
    109     -15.4536      2.00000
    110     -15.4168      2.00000
    111     -15.3309      2.00000
    112     -15.3010      2.00000
    113     -15.2555      2.00000
    114     -15.2555      2.00000
    115     -15.2113      2.00000
    116     -15.0573      2.00000
    117     -14.4875      2.00000
    118     -14.4875      2.00000
    119     -14.4513      2.00000
    120     -14.4513      2.00000
    121     -14.4262      2.00000
    122     -14.2274      2.00000
    123     -13.9840      2.00000
    124     -13.9840      2.00000
    125     -13.8291      2.00000
    126     -13.8291      2.00000
    127     -13.8123      2.00000
    128     -13.8028      2.00000
    129     -13.8028      2.00000
    130     -13.7563      2.00000
    131     -13.7563      2.00000
    132     -13.7184      2.00000
    133     -13.7184      2.00000
    134     -13.7116      2.00000
    135     -13.5982      2.00000
    136     -13.4561      2.00000
    137     -13.3207      2.00000
    138      -4.3797      2.00000
    139      -4.0214      2.00000
    140      -3.5826      2.00000
    141      -3.1260      2.00000
    142      -2.8899      2.00000
    143      -2.7768      2.00000
    144      -2.7276      2.00000
    145      -2.6358      2.00000
    146      -2.5955      2.00000
    147      -2.5793      2.00000
    148      -2.5793      2.00000
    149      -2.5002      2.00000
    150      -2.5002      2.00000
    151      -2.4527      2.00000
    152      -2.4527      2.00000
    153      -2.4213      2.00000
    154      -2.3936      2.00000
    155      -2.3936      2.00000
    156      -2.3697      2.00000
    157      -2.3516      2.00000
    158      -2.3516      2.00000
    159      -2.3016      2.00000
    160      -2.3016      2.00000
    161      -2.2485      2.00000
    162      -2.2485      2.00000
    163      -2.2232      2.00000
    164      -2.1316      2.00000
    165      -2.1247      2.00000
    166      -2.0750      2.00000
    167      -2.0750      2.00000
    168      -2.0082      2.00000
    169      -1.9827      2.00000
    170      -1.8856      2.00000
    171      -1.8856      2.00000
    172      -1.8344      2.00000
    173      -1.7989      2.00000
    174      -1.7935      2.00000
    175      -1.7935      2.00000
    176      -1.7023      2.00000
    177      -1.6332      2.00000
    178      -1.6332      2.00000
    179      -1.6332      2.00000
    180      -1.6332      2.00000
    181      -1.5319      2.00000
    182      -1.5319      2.00000
    183      -1.5287      2.00000
    184      -1.5283      2.00000
    185      -1.5069      2.00000
    186      -1.4710      2.00000
    187      -1.4710      2.00000
    188      -1.4367      2.00000
    189      -1.4367      2.00000
    190      -1.3968      2.00000
    191      -1.3968      2.00000
    192      -1.3865      2.00000
    193      -1.3865      2.00000
    194      -1.1509      2.00000
    195      -1.0816      2.00000
    196      -1.0816      2.00000
    197      -1.0777      2.00000
    198      -1.0586      2.00000
    199      -1.0586      2.00000
    200      -0.8575      2.00000
    201      -0.8462      2.00000
    202      -0.8462      2.00000
    203      -0.8274      2.00000
    204      -0.8274      2.00000
    205      -0.8052      2.00000
    206      -0.8052      2.00000
    207      -0.7480      2.00000
    208      -0.7480      2.00000
    209      -0.6850      2.00000
    210      -0.6850      2.00000
    211      -0.6587      2.00000
    212      -0.6406      2.00000
    213      -0.6366      2.00000
    214      -0.6366      2.00000
    215      -0.5689      2.00000
    216      -0.5618      2.00000
    217      -0.5221      2.00000
    218      -0.5221      2.00000
    219      -0.5046      2.00000
    220      -0.5046      2.00000
    221      -0.4049      2.00000
    222      -0.4025      2.00000
    223      -0.4025      2.00000
    224      -0.3142      2.00000
    225      -0.2251      2.00000
    226      -0.1628      2.00000
    227      -0.1628      2.00000
    228      -0.0126      2.00000
    229       0.0461      2.00000
    230       0.0461      2.00000
    231       0.0790      2.00000
    232       0.1785      2.00000
    233       0.1785      2.00000
    234       0.2013      2.00000
    235       0.4740      2.00000
    236       0.4740      2.00000
    237       0.5124      2.00000
    238       0.6995      2.00000
    239       0.6995      2.00000
    240       0.7329      2.00000
    241       0.7329      2.00000
    242       0.8271      2.00000
    243       0.8272      2.00000
    244       0.9227      2.00000
    245       0.9227      2.00000
    246       0.9249      2.00000
    247       1.0498      2.00000
    248       1.0498      2.00000
    249       2.6933      2.00000
    250       2.7896      2.00000
    251       2.8002      2.00000
    252       2.8002      2.00000
    253       2.8572      2.00000
    254       2.9190      2.00000
    255       2.9723      2.00000
    256       3.0210      2.00000
    257       3.2180      2.00000
    258       3.2180      2.00000
    259       3.6877      1.99995
    260       3.6877      1.99995
    261       3.7438      1.99885
    262       3.7712      1.99581
    263       3.8109      1.97865
    264       3.8477      1.92520
    265       3.8923      1.75012
    266       3.9421      1.34529
    267       3.9701      1.04118
    268       3.9701      1.04104
    269       3.9975      0.73615
    270       4.1487      0.01334
    271       4.1487      0.01334
    272       4.3501      0.00000
    273       4.3501      0.00000
    274       4.5866      0.00000
    275       4.5866      0.00000
    276       4.6974      0.00000
    277       4.7916      0.00000
    278       4.7916      0.00000
    279       4.9723      0.00000
    280       4.9723      0.00000
    281       5.1609      0.00000
    282       5.1609      0.00000
    283       5.4191      0.00000
    284       5.4399      0.00000
    285       5.4399      0.00000
    286       5.4779      0.00000
    287       5.6780      0.00000
    288       5.6780      0.00000
    289       5.7104      0.00000
    290       5.7728      0.00000
    291       5.9052      0.00000
    292       5.9238      0.00000
    293       6.0567      0.00000
    294       6.1559      0.00000
    295       6.1654      0.00000
    296       6.1959      0.00000
    297       6.2022      0.00000
    298       6.2205      0.00000
    299       6.2320      0.00000
    300       6.2426      0.00000
    301       6.2669      0.00000
    302       6.3083      0.00000
    303       6.3944      0.00000
    304       6.4394      0.00000

 k-point     2 :       0.0417    0.0000    0.0000
  band No.  band energies     occupation 
      1     -57.2665      2.00000
      2     -57.2417      2.00000
      3     -57.2156      2.00000
      4     -57.1958      2.00000
      5     -57.1910      2.00000
      6     -57.1614      2.00000
      7     -55.0411      2.00000
      8     -54.9744      2.00000
      9     -54.8653      2.00000
     10     -54.8544      2.00000
     11     -54.8496      2.00000
     12     -54.7912      2.00000
     13     -34.4853      2.00000
     14     -34.2477      2.00000
     15     -34.2292      2.00000
     16     -34.2244      2.00000
     17     -34.1767      2.00000
     18     -33.9717      2.00000
     19     -33.2838      2.00000
     20     -33.1656      2.00000
     21     -32.7158      2.00000
     22     -32.5798      2.00000
     23     -32.5527      2.00000
     24     -32.5178      2.00000
     25     -32.4724      2.00000
     26     -32.4714      2.00000
     27     -32.4117      2.00000
     28     -32.4043      2.00000
     29     -32.4033      2.00000
     30     -32.3702      2.00000
     31     -32.3689      2.00000
     32     -32.3610      2.00000
     33     -32.3451      2.00000
     34     -32.3438      2.00000
     35     -32.3358      2.00000
     36     -32.3257      2.00000
     37     -32.3243      2.00000
     38     -32.3242      2.00000
     39     -32.3233      2.00000
     40     -32.3229      2.00000
     41     -32.3222      2.00000
     42     -32.3152      2.00000
     43     -32.3009      2.00000
     44     -30.4897      2.00000
     45     -30.4638      2.00000
     46     -30.4591      2.00000
     47     -30.4534      2.00000
     48     -30.4485      2.00000
     49     -30.3915      2.00000
     50     -30.3449      2.00000
     51     -30.3436      2.00000
     52     -30.3399      2.00000
     53     -30.3306      2.00000
     54     -30.3281      2.00000
     55     -30.3257      2.00000
     56     -30.3231      2.00000
     57     -30.2922      2.00000
     58     -30.2845      2.00000
     59     -30.2795      2.00000
     60     -30.2351      2.00000
     61     -30.1890      2.00000
     62     -18.8564      2.00000
     63     -18.7660      2.00000
     64     -18.6848      2.00000
     65     -18.6084      2.00000
     66     -18.5519      2.00000
     67     -18.3650      2.00000
     68     -18.2664      2.00000
     69     -18.1569      2.00000
     70     -18.1460      2.00000
     71     -18.1298      2.00000
     72     -18.0688      2.00000
     73     -17.8785      2.00000
     74     -17.7066      2.00000
     75     -17.5494      2.00000
     76     -17.4433      2.00000
     77     -17.3637      2.00000
     78     -17.3411      2.00000
     79     -17.1603      2.00000
     80     -17.1123      2.00000
     81     -17.0694      2.00000
     82     -17.0174      2.00000
     83     -16.9685      2.00000
     84     -16.9566      2.00000
     85     -16.5126      2.00000
     86     -16.3742      2.00000
     87     -16.3085      2.00000
     88     -16.1904      2.00000
     89     -16.1245      2.00000
     90     -16.1236      2.00000
     91     -16.0632      2.00000
     92     -16.0335      2.00000
     93     -16.0177      2.00000
     94     -15.9987      2.00000
     95     -15.9870      2.00000
     96     -15.8910      2.00000
     97     -15.7902      2.00000
     98     -15.7605      2.00000
     99     -15.6626      2.00000
    100     -15.6324      2.00000
    101     -15.5303      2.00000
    102     -15.5217      2.00000
    103     -15.5104      2.00000
    104     -15.5070      2.00000
    105     -15.5014      2.00000
    106     -15.4966      2.00000
    107     -15.4907      2.00000
    108     -15.4528      2.00000
    109     -15.4465      2.00000
    110     -15.4153      2.00000
    111     -15.3457      2.00000
    112     -15.3022      2.00000
    113     -15.2547      2.00000
    114     -15.2475      2.00000
    115     -15.2131      2.00000
    116     -15.0592      2.00000
    117     -14.4868      2.00000
    118     -14.4695      2.00000
    119     -14.4505      2.00000
    120     -14.4434      2.00000
    121     -14.4277      2.00000
    122     -14.2292      2.00000
    123     -13.9831      2.00000
    124     -13.9765      2.00000
    125     -13.8282      2.00000
    126     -13.8255      2.00000
    127     -13.8106      2.00000
    128     -13.8020      2.00000
    129     -13.7947      2.00000
    130     -13.7554      2.00000
    131     -13.7503      2.00000
    132     -13.7175      2.00000
    133     -13.7140      2.00000
    134     -13.7096      2.00000
    135     -13.5984      2.00000
    136     -13.4582      2.00000
    137     -13.3244      2.00000
    138      -4.3806      2.00000
    139      -4.0227      2.00000
    140      -3.5852      2.00000
    141      -3.1328      2.00000
    142      -2.8953      2.00000
    143      -2.8547      2.00000
    144      -2.7798      2.00000
    145      -2.7196      2.00000
    146      -2.6396      2.00000
    147      -2.5915      2.00000
    148      -2.5852      2.00000
    149      -2.5483      2.00000
    150      -2.5123      2.00000
    151      -2.4925      2.00000
    152      -2.4630      2.00000
    153      -2.4342      2.00000
    154      -2.4251      2.00000
    155      -2.4029      2.00000
    156      -2.3980      2.00000
    157      -2.3745      2.00000
    158      -2.3602      2.00000
    159      -2.3559      2.00000
    160      -2.3110      2.00000
    161      -2.2603      2.00000
    162      -2.2585      2.00000
    163      -2.2479      2.00000
    164      -2.1342      2.00000
    165      -2.0886      2.00000
    166      -2.0882      2.00000
    167      -2.0519      2.00000
    168      -1.9983      2.00000
    169      -1.9098      2.00000
    170      -1.9000      2.00000
    171      -1.8786      2.00000
    172      -1.8258      2.00000
    173      -1.8054      2.00000
    174      -1.7978      2.00000
    175      -1.7631      2.00000
    176      -1.7107      2.00000
    177      -1.6558      2.00000
    178      -1.6500      2.00000
    179      -1.6328      2.00000
    180      -1.6225      2.00000
    181      -1.5614      2.00000
    182      -1.5541      2.00000
    183      -1.5330      2.00000
    184      -1.5153      2.00000
    185      -1.5038      2.00000
    186      -1.4918      2.00000
    187      -1.4595      2.00000
    188      -1.4373      2.00000
    189      -1.4214      2.00000
    190      -1.4085      2.00000
    191      -1.4045      2.00000
    192      -1.3968      2.00000
    193      -1.3872      2.00000
    194      -1.2176      2.00000
    195      -1.1755      2.00000
    196      -1.1058      2.00000
    197      -1.0952      2.00000
    198      -1.0778      2.00000
    199      -1.0155      2.00000
    200      -0.9939      2.00000
    201      -0.9154      2.00000
    202      -0.8727      2.00000
    203      -0.8612      2.00000
    204      -0.8373      2.00000
    205      -0.8195      2.00000
    206      -0.8195      2.00000
    207      -0.8063      2.00000
    208      -0.7612      2.00000
    209      -0.7499      2.00000
    210      -0.7358      2.00000
    211      -0.6969      2.00000
    212      -0.6475      2.00000
    213      -0.6399      2.00000
    214      -0.6160      2.00000
    215      -0.6085      2.00000
    216      -0.5805      2.00000
    217      -0.5331      2.00000
    218      -0.5119      2.00000
    219      -0.4929      2.00000
    220      -0.4806      2.00000
    221      -0.4354      2.00000
    222      -0.4136      2.00000
    223      -0.3384      2.00000
    224      -0.2656      2.00000
    225      -0.2198      2.00000
    226      -0.1759      2.00000
    227      -0.1035      2.00000
    228      -0.0596      2.00000
    229       0.0283      2.00000
    230       0.0804      2.00000
    231       0.1082      2.00000
    232       0.1551      2.00000
    233       0.1567      2.00000
    234       0.2145      2.00000
    235       0.4328      2.00000
    236       0.4522      2.00000
    237       0.5029      2.00000
    238       0.6650      2.00000
    239       0.6812      2.00000
    240       0.6904      2.00000
    241       0.7105      2.00000
    242       0.7820      2.00000
    243       0.8059      2.00000
    244       0.8696      2.00000
    245       0.9044      2.00000
    246       0.9227      2.00000
    247       1.0118      2.00000
    248       1.0349      2.00000
    249       2.7471      2.00000
    250       2.8045      2.00000
    251       2.8450      2.00000
    252       2.8497      2.00000
    253       2.9122      2.00000
    254       2.9720      2.00000
    255       3.0243      2.00000
    256       3.0728      2.00000
    257       3.2238      2.00000
    258       3.2520      2.00000
    259       3.6907      1.99994
    260       3.7079      1.99983
    261       3.7822      1.99325
    262       3.8096      1.97967
    263       3.8302      1.95759
    264       3.8860      1.78524
    265       3.9303      1.46077
    266       3.9735      1.00212
    267       3.9792      0.93819
    268       3.9967      0.74529
    269       4.0338      0.39513
    270       4.1519      0.01174
    271       4.1655      0.00668
    272       4.3529      0.00000
    273       4.3635      0.00000
    274       4.5889      0.00000
    275       4.5942      0.00000
    276       4.7127      0.00000
    277       4.7935      0.00000
    278       4.7994      0.00000
    279       4.9738      0.00000
    280       4.9779      0.00000
    281       5.1621      0.00000
    282       5.1633      0.00000
    283       5.4345      0.00000
    284       5.4406      0.00000
    285       5.4408      0.00000
    286       5.5090      0.00000
    287       5.6771      0.00000
    288       5.6783      0.00000
    289       5.7412      0.00000
    290       5.7901      0.00000
    291       5.9272      0.00000
    292       5.9559      0.00000
    293       6.0867      0.00000
    294       6.1872      0.00000
    295       6.2094      0.00000
    296       6.2387      0.00000
    297       6.2450      0.00000
    298       6.2635      0.00000
    299       6.2756      0.00000
    300       6.2867      0.00000
    301       6.2910      0.00000
    302       6.3295      0.00000
    303       6.4197      0.00000
    304       6.4678      0.00000

 k-point     3 :       0.0833    0.0000    0.0000
  band No.  band energies     occupation 
      1     -57.2664      2.00000
      2     -57.2416      2.00000
      3     -57.2155      2.00000
      4     -57.1957      2.00000
      5     -57.1909      2.00000
      6     -57.1613      2.00000
      7     -55.0409      2.00000
      8     -54.9741      2.00000
      9     -54.8651      2.00000
     10     -54.8542      2.00000
     11     -54.8493      2.00000
     12     -54.7909      2.00000
     13     -34.4844      2.00000
     14     -34.2468      2.00000
     15     -34.2283      2.00000
     16     -34.2233      2.00000
     17     -34.1757      2.00000
     18     -33.9707      2.00000
     19     -33.2829      2.00000
     20     -33.1646      2.00000
     21     -32.7144      2.00000
     22     -32.5782      2.00000
     23     -32.5512      2.00000
     24     -32.5166      2.00000
     25     -32.4735      2.00000
     26     -32.4725      2.00000
     27     -32.4141      2.00000
     28     -32.4070      2.00000
     29     -32.4031      2.00000
     30     -32.3738      2.00000
     31     -32.3687      2.00000
     32     -32.3621      2.00000
     33     -32.3486      2.00000
     34     -32.3436      2.00000
     35     -32.3382      2.00000
     36     -32.3301      2.00000
     37     -32.3265      2.00000
     38     -32.3241      2.00000
     39     -32.3234      2.00000
     40     -32.3231      2.00000
     41     -32.3221      2.00000
     42     -32.3140      2.00000
     43     -32.3009      2.00000
     44     -30.4897      2.00000
     45     -30.4767      2.00000
     46     -30.4676      2.00000
     47     -30.4587      2.00000
     48     -30.4480      2.00000
     49     -30.3914      2.00000
     50     -30.3591      2.00000
     51     -30.3446      2.00000
     52     -30.3437      2.00000
     53     -30.3421      2.00000
     54     -30.3395      2.00000
     55     -30.3253      2.00000
     56     -30.3227      2.00000
     57     -30.2989      2.00000
     58     -30.2920      2.00000
     59     -30.2790      2.00000
     60     -30.2347      2.00000
     61     -30.1886      2.00000
     62     -18.8207      2.00000
     63     -18.7294      2.00000
     64     -18.6519      2.00000
     65     -18.5809      2.00000
     66     -18.5276      2.00000
     67     -18.3383      2.00000
     68     -18.2366      2.00000
     69     -18.1260      2.00000
     70     -18.1155      2.00000
     71     -18.0991      2.00000
     72     -18.0379      2.00000
     73     -17.8487      2.00000
     74     -17.7146      2.00000
     75     -17.5602      2.00000
     76     -17.4386      2.00000
     77     -17.3463      2.00000
     78     -17.3423      2.00000
     79     -17.1498      2.00000
     80     -17.1214      2.00000
     81     -17.0489      2.00000
     82     -17.0020      2.00000
     83     -16.9788      2.00000
     84     -16.9606      2.00000
     85     -16.5248      2.00000
     86     -16.3724      2.00000
     87     -16.3086      2.00000
     88     -16.1968      2.00000
     89     -16.1966      2.00000
     90     -16.1201      2.00000
     91     -16.0683      2.00000
     92     -16.0300      2.00000
     93     -16.0187      2.00000
     94     -16.0020      2.00000
     95     -15.9821      2.00000
     96     -15.9040      2.00000
     97     -15.7938      2.00000
     98     -15.7779      2.00000
     99     -15.6606      2.00000
    100     -15.5633      2.00000
    101     -15.5298      2.00000
    102     -15.5195      2.00000
    103     -15.5048      2.00000
    104     -15.4940      2.00000
    105     -15.4859      2.00000
    106     -15.4835      2.00000
    107     -15.4713      2.00000
    108     -15.4505      2.00000
    109     -15.4267      2.00000
    110     -15.4089      2.00000
    111     -15.3854      2.00000
    112     -15.3047      2.00000
    113     -15.2524      2.00000
    114     -15.2287      2.00000
    115     -15.2150      2.00000
    116     -15.0645      2.00000
    117     -14.4847      2.00000
    118     -14.4481      2.00000
    119     -14.4336      2.00000
    120     -14.4208      2.00000
    121     -14.4188      2.00000
    122     -14.2340      2.00000
    123     -13.9807      2.00000
    124     -13.9554      2.00000
    125     -13.8257      2.00000
    126     -13.8213      2.00000
    127     -13.7995      2.00000
    128     -13.7989      2.00000
    129     -13.7732      2.00000
    130     -13.7530      2.00000
    131     -13.7341      2.00000
    132     -13.7149      2.00000
    133     -13.7054      2.00000
    134     -13.6979      2.00000
    135     -13.5982      2.00000
    136     -13.4644      2.00000
    137     -13.3350      2.00000
    138      -4.3831      2.00000
    139      -4.0266      2.00000
    140      -3.5936      2.00000
    141      -3.1581      2.00000
    142      -3.1091      2.00000
    143      -2.9633      2.00000
    144      -2.9037      2.00000
    145      -2.8057      2.00000
    146      -2.7461      2.00000
    147      -2.6543      2.00000
    148      -2.6307      2.00000
    149      -2.6279      2.00000
    150      -2.5570      2.00000
    151      -2.5481      2.00000
    152      -2.5162      2.00000
    153      -2.4937      2.00000
    154      -2.4872      2.00000
    155      -2.4493      2.00000
    156      -2.4306      2.00000
    157      -2.4074      2.00000
    158      -2.3934      2.00000
    159      -2.3858      2.00000
    160      -2.3395      2.00000
    161      -2.3333      2.00000
    162      -2.2868      2.00000
    163      -2.2763      2.00000
    164      -2.1643      2.00000
    165      -2.1519      2.00000
    166      -2.1309      2.00000
    167      -2.1284      2.00000
    168      -1.9803      2.00000
    169      -1.9437      2.00000
    170      -1.9097      2.00000
    171      -1.8510      2.00000
    172      -1.8178      2.00000
    173      -1.8113      2.00000
    174      -1.7386      2.00000
    175      -1.7316      2.00000
    176      -1.7152      2.00000
    177      -1.6974      2.00000
    178      -1.6522      2.00000
    179      -1.6314      2.00000
    180      -1.6286      2.00000
    181      -1.5744      2.00000
    182      -1.5605      2.00000
    183      -1.5571      2.00000
    184      -1.5352      2.00000
    185      -1.5310      2.00000
    186      -1.4837      2.00000
    187      -1.4820      2.00000
    188      -1.4726      2.00000
    189      -1.4650      2.00000
    190      -1.4388      2.00000
    191      -1.3969      2.00000
    192      -1.3934      2.00000
    193      -1.3890      2.00000
    194      -1.3430      2.00000
    195      -1.2639      2.00000
    196      -1.2522      2.00000
    197      -1.1335      2.00000
    198      -1.1303      2.00000
    199      -1.1232      2.00000
    200      -1.1035      2.00000
    201      -1.0528      2.00000
    202      -1.0026      2.00000
    203      -0.9792      2.00000
    204      -0.9282      2.00000
    205      -0.9169      2.00000
    206      -0.9018      2.00000
    207      -0.8663      2.00000
    208      -0.8576      2.00000
    209      -0.7969      2.00000
    210      -0.7955      2.00000
    211      -0.7286      2.00000
    212      -0.7263      2.00000
    213      -0.7050      2.00000
    214      -0.6790      2.00000
    215      -0.6634      2.00000
    216      -0.6044      2.00000
    217      -0.5618      2.00000
    218      -0.5325      2.00000
    219      -0.4854      2.00000
    220      -0.4562      2.00000
    221      -0.4465      2.00000
    222      -0.4160      2.00000
    223      -0.2596      2.00000
    224      -0.2146      2.00000
    225      -0.2133      2.00000
    226      -0.1289      2.00000
    227      -0.0316      2.00000
    228      -0.0242      2.00000
    229       0.0159      2.00000
    230       0.0417      2.00000
    231       0.0941      2.00000
    232       0.1586      2.00000
    233       0.1849      2.00000
    234       0.2272      2.00000
    235       0.3210      2.00000
    236       0.3910      2.00000
    237       0.4496      2.00000
    238       0.5690      2.00000
    239       0.6033      2.00000
    240       0.6276      2.00000
    241       0.6485      2.00000
    242       0.6667      2.00000
    243       0.7475      2.00000
    244       0.7493      2.00000
    245       0.8389      2.00000
    246       0.8550      2.00000
    247       0.9599      2.00000
    248       0.9951      2.00000
    249       2.8153      2.00000
    250       2.9078      2.00000
    251       2.9940      2.00000
    252       3.0012      2.00000
    253       3.0671      2.00000
    254       3.1223      2.00000
    255       3.1731      2.00000
    256       3.2201      2.00000
    257       3.2474      2.00000
    258       3.3547      2.00000
    259       3.7021      1.99988
    260       3.7714      1.99578
    261       3.8878      1.77568
    262       3.8891      1.76871
    263       3.9187      1.56304
    264       3.9767      0.96582
    265       3.9999      0.71061
    266       4.0414      0.33865
    267       4.0750      0.15182
    268       4.0850      0.11552
    269       4.1378      0.02034
    270       4.1620      0.00773
    271       4.2202      0.00049
    272       4.3613      0.00000
    273       4.4070      0.00000
    274       4.5958      0.00000
    275       4.6217      0.00000
    276       4.7564      0.00000
    277       4.7992      0.00000
    278       4.8276      0.00000
    279       4.9780      0.00000
    280       4.9980      0.00000
    281       5.1654      0.00000
    282       5.1746      0.00000
    283       5.4407      0.00000
    284       5.4426      0.00000
    285       5.4882      0.00000
    286       5.6009      0.00000
    287       5.6784      0.00000
    288       5.6792      0.00000
    289       5.8320      0.00000
    290       5.8418      0.00000
    291       5.9930      0.00000
    292       6.0500      0.00000
    293       6.1749      0.00000
    294       6.2748      0.00000
    295       6.2788      0.00000
    296       6.3331      0.00000
    297       6.3507      0.00000
    298       6.3626      0.00000
    299       6.3739      0.00000
    300       6.3903      0.00000
    301       6.4046      0.00000
    302       6.4508      0.00000
    303       6.5111      0.00000
    304       6.5511      0.00000

 k-point     4 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -57.2662      2.00000
      2     -57.2415      2.00000
      3     -57.2154      2.00000
      4     -57.1955      2.00000
      5     -57.1908      2.00000
      6     -57.1611      2.00000
      7     -55.0405      2.00000
      8     -54.9737      2.00000
      9     -54.8647      2.00000
     10     -54.8538      2.00000
     11     -54.8490      2.00000
     12     -54.7905      2.00000
     13     -34.4830      2.00000
     14     -34.2452      2.00000
     15     -34.2268      2.00000
     16     -34.2216      2.00000
     17     -34.1742      2.00000
     18     -33.9692      2.00000
     19     -33.2816      2.00000
     20     -33.1630      2.00000
     21     -32.7123      2.00000
     22     -32.5757      2.00000
     23     -32.5488      2.00000
     24     -32.5148      2.00000
     25     -32.4755      2.00000
     26     -32.4744      2.00000
     27     -32.4182      2.00000
     28     -32.4109      2.00000
     29     -32.4029      2.00000
     30     -32.3792      2.00000
     31     -32.3685      2.00000
     32     -32.3644      2.00000
     33     -32.3535      2.00000
     34     -32.3434      2.00000
     35     -32.3426      2.00000
     36     -32.3364      2.00000
     37     -32.3292      2.00000
     38     -32.3239      2.00000
     39     -32.3239      2.00000
     40     -32.3229      2.00000
     41     -32.3218      2.00000
     42     -32.3136      2.00000
     43     -32.3011      2.00000
     44     -30.4983      2.00000
     45     -30.4899      2.00000
     46     -30.4887      2.00000
     47     -30.4581      2.00000
     48     -30.4473      2.00000
     49     -30.3912      2.00000
     50     -30.3814      2.00000
     51     -30.3668      2.00000
     52     -30.3646      2.00000
     53     -30.3436      2.00000
     54     -30.3388      2.00000
     55     -30.3246      2.00000
     56     -30.3220      2.00000
     57     -30.3214      2.00000
     58     -30.2917      2.00000
     59     -30.2784      2.00000
     60     -30.2342      2.00000
     61     -30.1881      2.00000
     62     -18.7698      2.00000
     63     -18.6761      2.00000
     64     -18.6071      2.00000
     65     -18.5486      2.00000
     66     -18.4987      2.00000
     67     -18.3047      2.00000
     68     -18.1811      2.00000
     69     -18.0661      2.00000
     70     -18.0593      2.00000
     71     -18.0423      2.00000
     72     -17.9799      2.00000
     73     -17.7932      2.00000
     74     -17.7249      2.00000
     75     -17.5763      2.00000
     76     -17.4398      2.00000
     77     -17.3470      2.00000
     78     -17.3091      2.00000
     79     -17.1627      2.00000
     80     -17.1075      2.00000
     81     -17.0176      2.00000
     82     -17.0121      2.00000
     83     -16.9768      2.00000
     84     -16.9492      2.00000
     85     -16.5436      2.00000
     86     -16.3673      2.00000
     87     -16.3094      2.00000
     88     -16.2856      2.00000
     89     -16.2069      2.00000
     90     -16.1130      2.00000
     91     -16.0759      2.00000
     92     -16.0280      2.00000
     93     -16.0206      2.00000
     94     -15.9978      2.00000
     95     -15.9765      2.00000
     96     -15.9198      2.00000
     97     -15.8041      2.00000
     98     -15.7970      2.00000
     99     -15.6576      2.00000
    100     -15.5361      2.00000
    101     -15.5161      2.00000
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    103     -15.4900      2.00000
    104     -15.4832      2.00000
    105     -15.4612      2.00000
    106     -15.4468      2.00000
    107     -15.4458      2.00000
    108     -15.4398      2.00000
    109     -15.4357      2.00000
    110     -15.4003      2.00000
    111     -15.3893      2.00000
    112     -15.3063      2.00000
    113     -15.2487      2.00000
    114     -15.2304      2.00000
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    116     -15.0724      2.00000
    117     -14.4814      2.00000
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    120     -14.3861      2.00000
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    122     -14.2408      2.00000
    123     -13.9767      2.00000
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    125     -13.8218      2.00000
    126     -13.8204      2.00000
    127     -13.7957      2.00000
    128     -13.7764      2.00000
    129     -13.7490      2.00000
    130     -13.7453      2.00000
    131     -13.7126      2.00000
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    133     -13.6879      2.00000
    134     -13.6766      2.00000
    135     -13.5946      2.00000
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    138      -4.3872      2.00000
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    140      -3.6105      2.00000
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    143      -3.1783      2.00000
    144      -2.9977      2.00000
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    150      -2.6876      2.00000
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    160      -2.3870      2.00000
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    168      -2.1049      2.00000
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    170      -1.9716      2.00000
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    175      -1.8024      2.00000
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    178      -1.7094      2.00000
    179      -1.6467      2.00000
    180      -1.6465      2.00000
    181      -1.6288      2.00000
    182      -1.6064      2.00000
    183      -1.5651      2.00000
    184      -1.5504      2.00000
    185      -1.5357      2.00000
    186      -1.5170      2.00000
    187      -1.4982      2.00000
    188      -1.4926      2.00000
    189      -1.4729      2.00000
    190      -1.4504      2.00000
    191      -1.4412      2.00000
    192      -1.4314      2.00000
    193      -1.3971      2.00000
    194      -1.3961      2.00000
    195      -1.3916      2.00000
    196      -1.3412      2.00000
    197      -1.3071      2.00000
    198      -1.2460      2.00000
    199      -1.2310      2.00000
    200      -1.2034      2.00000
    201      -1.1984      2.00000
    202      -1.1890      2.00000
    203      -1.1262      2.00000
    204      -1.0661      2.00000
    205      -1.0336      2.00000
    206      -0.9574      2.00000
    207      -0.9281      2.00000
    208      -0.9137      2.00000
    209      -0.9070      2.00000
    210      -0.8462      2.00000
    211      -0.8107      2.00000
    212      -0.7710      2.00000
    213      -0.7440      2.00000
    214      -0.7274      2.00000
    215      -0.6582      2.00000
    216      -0.6330      2.00000
    217      -0.5996      2.00000
    218      -0.5639      2.00000
    219      -0.4994      2.00000
    220      -0.4850      2.00000
    221      -0.4529      2.00000
    222      -0.4327      2.00000
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    224      -0.2717      2.00000
    225      -0.1968      2.00000
    226      -0.1082      2.00000
    227      -0.0545      2.00000
    228      -0.0017      2.00000
    229       0.0001      2.00000
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    231       0.1151      2.00000
    232       0.1713      2.00000
    233       0.1912      2.00000
    234       0.2517      2.00000
    235       0.2867      2.00000
    236       0.3010      2.00000
    237       0.3479      2.00000
    238       0.4141      2.00000
    239       0.4996      2.00000
    240       0.5406      2.00000
    241       0.5531      2.00000
    242       0.5614      2.00000
    243       0.6005      2.00000
    244       0.6645      2.00000
    245       0.7082      2.00000
    246       0.7866      2.00000
    247       0.9338      2.00000
    248       0.9413      2.00000
    249       2.8401      2.00000
    250       3.1475      2.00000
    251       3.2104      2.00000
    252       3.2208      2.00000
    253       3.2744      2.00000
    254       3.3177      2.00000
    255       3.3694      2.00000
    256       3.4091      2.00000
    257       3.4533      2.00000
    258       3.5249      2.00000
    259       3.7243      1.99958
    260       3.8829      1.80071
    261       3.9845      0.87878
    262       3.9903      0.81468
    263       4.0486      0.28979
    264       4.0885      0.10440
    265       4.1551      0.01030
    266       4.1871      0.00255
    267       4.1987      0.00146
    268       4.2073      0.00095
    269       4.2472      0.00011
    270       4.2965      0.00001
    271       4.3216      0.00000
    272       4.3767      0.00000
    273       4.4872      0.00000
    274       4.6074      0.00000
    275       4.6783      0.00000
    276       4.8085      0.00000
    277       4.8237      0.00000
    278       4.8872      0.00000
    279       4.9849      0.00000
    280       5.0409      0.00000
    281       5.1709      0.00000
    282       5.2036      0.00000
    283       5.4458      0.00000
    284       5.4547      0.00000
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    286       5.6807      0.00000
    287       5.6891      0.00000
    288       5.7490      0.00000
    289       5.9272      0.00000
    290       5.9783      0.00000
    291       6.0978      0.00000
    292       6.1980      0.00000
    293       6.2895      0.00000
    294       6.3165      0.00000
    295       6.4228      0.00000
    296       6.4356      0.00000
    297       6.4745      0.00000
    298       6.4952      0.00000
    299       6.5190      0.00000
    300       6.5426      0.00000
    301       6.5640      0.00000
    302       6.6007      0.00000
    303       6.6841      0.00000
    304       6.7225      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -57.2413      2.00000
      3     -57.2152      2.00000
      4     -57.1954      2.00000
      5     -57.1906      2.00000
      6     -57.1609      2.00000
      7     -55.0400      2.00000
      8     -54.9732      2.00000
      9     -54.8642      2.00000
     10     -54.8533      2.00000
     11     -54.8485      2.00000
     12     -54.7900      2.00000
     13     -34.4812      2.00000
     14     -34.2433      2.00000
     15     -34.2249      2.00000
     16     -34.2194      2.00000
     17     -34.1721      2.00000
     18     -33.9671      2.00000
     19     -33.2799      2.00000
     20     -33.1610      2.00000
     21     -32.7096      2.00000
     22     -32.5726      2.00000
     23     -32.5461      2.00000
     24     -32.5123      2.00000
     25     -32.4781      2.00000
     26     -32.4767      2.00000
     27     -32.4241      2.00000
     28     -32.4155      2.00000
     29     -32.4026      2.00000
     30     -32.3858      2.00000
     31     -32.3682      2.00000
     32     -32.3682      2.00000
     33     -32.3590      2.00000
     34     -32.3480      2.00000
     35     -32.3442      2.00000
     36     -32.3431      2.00000
     37     -32.3321      2.00000
     38     -32.3248      2.00000
     39     -32.3236      2.00000
     40     -32.3226      2.00000
     41     -32.3215      2.00000
     42     -32.3141      2.00000
     43     -32.3014      2.00000
     44     -30.5248      2.00000
     45     -30.5188      2.00000
     46     -30.4888      2.00000
     47     -30.4573      2.00000
     48     -30.4464      2.00000
     49     -30.4102      2.00000
     50     -30.3955      2.00000
     51     -30.3933      2.00000
     52     -30.3910      2.00000
     53     -30.3507      2.00000
     54     -30.3435      2.00000
     55     -30.3379      2.00000
     56     -30.3237      2.00000
     57     -30.3211      2.00000
     58     -30.2914      2.00000
     59     -30.2775      2.00000
     60     -30.2334      2.00000
     61     -30.1874      2.00000
     62     -18.7154      2.00000
     63     -18.6160      2.00000
     64     -18.5627      2.00000
     65     -18.5268      2.00000
     66     -18.4725      2.00000
     67     -18.2736      2.00000
     68     -18.0952      2.00000
     69     -17.9774      2.00000
     70     -17.9701      2.00000
     71     -17.9536      2.00000
     72     -17.8907      2.00000
     73     -17.7348      2.00000
     74     -17.7042      2.00000
     75     -17.5942      2.00000
     76     -17.4529      2.00000
     77     -17.3411      2.00000
     78     -17.2677      2.00000
     79     -17.1895      2.00000
     80     -17.0821      2.00000
     81     -17.0518      2.00000
     82     -16.9832      2.00000
     83     -16.9415      2.00000
     84     -16.9321      2.00000
     85     -16.5650      2.00000
     86     -16.3777      2.00000
     87     -16.3582      2.00000
     88     -16.3108      2.00000
     89     -16.2184      2.00000
     90     -16.1028      2.00000
     91     -16.0844      2.00000
     92     -16.0326      2.00000
     93     -16.0088      2.00000
     94     -15.9945      2.00000
     95     -15.9733      2.00000
     96     -15.9275      2.00000
     97     -15.8354      2.00000
     98     -15.7997      2.00000
     99     -15.6535      2.00000
    100     -15.5338      2.00000
    101     -15.5116      2.00000
    102     -15.4989      2.00000
    103     -15.4970      2.00000
    104     -15.4848      2.00000
    105     -15.4618      2.00000
    106     -15.4420      2.00000
    107     -15.4142      2.00000
    108     -15.4102      2.00000
    109     -15.3707      2.00000
    110     -15.3599      2.00000
    111     -15.3535      2.00000
    112     -15.3025      2.00000
    113     -15.2438      2.00000
    114     -15.2393      2.00000
    115     -15.1455      2.00000
    116     -15.0816      2.00000
    117     -14.4771      2.00000
    118     -14.4486      2.00000
    119     -14.4393      2.00000
    120     -14.3437      2.00000
    121     -14.2682      2.00000
    122     -14.2480      2.00000
    123     -13.9716      2.00000
    124     -13.8864      2.00000
    125     -13.8193      2.00000
    126     -13.8166      2.00000
    127     -13.7907      2.00000
    128     -13.7533      2.00000
    129     -13.7439      2.00000
    130     -13.7219      2.00000
    131     -13.7053      2.00000
    132     -13.6819      2.00000
    133     -13.6595      2.00000
    134     -13.6518      2.00000
    135     -13.5803      2.00000
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    138      -4.3928      2.00000
    139      -4.0439      2.00000
    140      -3.6835      2.00000
    141      -3.6320      2.00000
    142      -3.4931      2.00000
    143      -3.3372      2.00000
    144      -3.1512      2.00000
    145      -3.0407      2.00000
    146      -2.9465      2.00000
    147      -2.9263      2.00000
    148      -2.8548      2.00000
    149      -2.8268      2.00000
    150      -2.7918      2.00000
    151      -2.7675      2.00000
    152      -2.7672      2.00000
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    155      -2.6708      2.00000
    156      -2.6117      2.00000
    157      -2.5604      2.00000
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    160      -2.4838      2.00000
    161      -2.4501      2.00000
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    184      -1.6586      2.00000
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    186      -1.6245      2.00000
    187      -1.6214      2.00000
    188      -1.5835      2.00000
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    190      -1.5398      2.00000
    191      -1.5144      2.00000
    192      -1.5003      2.00000
    193      -1.4444      2.00000
    194      -1.4218      2.00000
    195      -1.4031      2.00000
    196      -1.3981      2.00000
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    198      -1.3444      2.00000
    199      -1.2840      2.00000
    200      -1.2524      2.00000
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    202      -1.2224      2.00000
    203      -1.2031      2.00000
    204      -1.1371      2.00000
    205      -1.0301      2.00000
    206      -1.0168      2.00000
    207      -1.0002      2.00000
    208      -0.9699      2.00000
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    210      -0.8991      2.00000
    211      -0.8698      2.00000
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    220      -0.5075      2.00000
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    231       0.0675      2.00000
    232       0.1855      2.00000
    233       0.1945      2.00000
    234       0.2264      2.00000
    235       0.2479      2.00000
    236       0.2527      2.00000
    237       0.2786      2.00000
    238       0.3877      2.00000
    239       0.4106      2.00000
    240       0.4293      2.00000
    241       0.4617      2.00000
    242       0.4865      2.00000
    243       0.5592      2.00000
    244       0.5714      2.00000
    245       0.6672      2.00000
    246       0.7120      2.00000
    247       0.8837      2.00000
    248       0.9084      2.00000
    249       2.8722      2.00000
    250       3.2667      2.00000
    251       3.4563      2.00000
    252       3.5122      2.00000
    253       3.5614      2.00000
    254       3.5998      2.00000
    255       3.6554      1.99999
    256       3.6968      1.99991
    257       3.7303      1.99942
    258       3.7559      1.99793
    259       3.7874      1.99159
    260       4.0095      0.61236
    261       4.0390      0.35570
    262       4.1262      0.03098
    263       4.1753      0.00437
    264       4.2666      0.00003
    265       4.2989      0.00000
    266       4.3525      0.00000
    267       4.3578      0.00000
    268       4.3931      0.00000
    269       4.4296      0.00000
    270       4.4499      0.00000
    271       4.4739      0.00000
    272       4.4938      0.00000
    273       4.6078      0.00000
    274       4.6249      0.00000
    275       4.7710      0.00000
    276       4.8215      0.00000
    277       4.9145      0.00000
    278       4.9845      0.00000
    279       4.9941      0.00000
    280       5.1144      0.00000
    281       5.1782      0.00000
    282       5.2587      0.00000
    283       5.4501      0.00000
    284       5.4875      0.00000
    285       5.6827      0.00000
    286       5.6908      0.00000
    287       5.7156      0.00000
    288       5.9459      0.00000
    289       6.0454      0.00000
    290       6.1728      0.00000
    291       6.2369      0.00000
    292       6.2972      0.00000
    293       6.3865      0.00000
    294       6.5007      0.00000
    295       6.5042      0.00000
    296       6.6004      0.00000
    297       6.6087      0.00000
    298       6.6257      0.00000
    299       6.6664      0.00000
    300       6.6992      0.00000
    301       6.7289      0.00000
    302       6.7723      0.00000
    303       6.8581      0.00000
    304       6.9141      0.00000

 k-point     6 :       0.2083    0.0000    0.0000
  band No.  band energies     occupation 
      1     -57.2659      2.00000
      2     -57.2411      2.00000
      3     -57.2150      2.00000
      4     -57.1952      2.00000
      5     -57.1904      2.00000
      6     -57.1607      2.00000
      7     -55.0395      2.00000
      8     -54.9726      2.00000
      9     -54.8636      2.00000
     10     -54.8527      2.00000
     11     -54.8479      2.00000
     12     -54.7894      2.00000
     13     -34.4791      2.00000
     14     -34.2410      2.00000
     15     -34.2227      2.00000
     16     -34.2169      2.00000
     17     -34.1697      2.00000
     18     -33.9647      2.00000
     19     -33.2780      2.00000
     20     -33.1586      2.00000
     21     -32.7066      2.00000
     22     -32.5694      2.00000
     23     -32.5435      2.00000
     24     -32.5094      2.00000
     25     -32.4808      2.00000
     26     -32.4794      2.00000
     27     -32.4314      2.00000
     28     -32.4204      2.00000
     29     -32.4022      2.00000
     30     -32.3930      2.00000
     31     -32.3734      2.00000
     32     -32.3679      2.00000
     33     -32.3648      2.00000
     34     -32.3535      2.00000
     35     -32.3527      2.00000
     36     -32.3428      2.00000
     37     -32.3355      2.00000
     38     -32.3263      2.00000
     39     -32.3232      2.00000
     40     -32.3222      2.00000
     41     -32.3212      2.00000
     42     -32.3150      2.00000
     43     -32.3019      2.00000
     44     -30.5556      2.00000
     45     -30.5519      2.00000
     46     -30.4886      2.00000
     47     -30.4563      2.00000
     48     -30.4454      2.00000
     49     -30.4435      2.00000
     50     -30.4286      2.00000
     51     -30.4263      2.00000
     52     -30.3909      2.00000
     53     -30.3841      2.00000
     54     -30.3435      2.00000
     55     -30.3369      2.00000
     56     -30.3226      2.00000
     57     -30.3201      2.00000
     58     -30.2909      2.00000
     59     -30.2764      2.00000
     60     -30.2326      2.00000
     61     -30.1866      2.00000
     62     -18.6699      2.00000
     63     -18.5590      2.00000
     64     -18.5327      2.00000
     65     -18.5181      2.00000
     66     -18.4496      2.00000
     67     -18.2484      2.00000
     68     -17.9800      2.00000
     69     -17.8665      2.00000
     70     -17.8521      2.00000
     71     -17.8402      2.00000
     72     -17.7802      2.00000
     73     -17.7148      2.00000
     74     -17.6192      2.00000
     75     -17.5774      2.00000
     76     -17.4727      2.00000
     77     -17.3387      2.00000
     78     -17.2234      2.00000
     79     -17.2166      2.00000
     80     -17.0966      2.00000
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     84     -16.8836      2.00000
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     86     -16.4660      2.00000
     87     -16.3458      2.00000
     88     -16.3124      2.00000
     89     -16.2290      2.00000
     90     -16.0987      2.00000
     91     -16.0837      2.00000
     92     -16.0296      2.00000
     93     -16.0062      2.00000
     94     -15.9900      2.00000
     95     -15.9634      2.00000
     96     -15.9229      2.00000
     97     -15.8675      2.00000
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     99     -15.6489      2.00000
    100     -15.5548      2.00000
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    175      -2.0276      2.00000
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    239       0.3087      2.00000
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    252       3.8015      1.98510
    253       3.8480      1.92463
    254       3.9077      1.64948
    255       3.9701      1.04086
    256       3.9882      0.83802
    257       4.0317      0.41223
    258       4.0334      0.39818
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    260       4.0806      0.13062
    261       4.2117      0.00076
    262       4.2239      0.00040
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    300       6.8351      0.00000
    301       6.8749      0.00000
    302       6.9570      0.00000
    303       7.0584      0.00000
    304       7.1008      0.00000

 k-point     7 :       0.2500    0.0000    0.0000
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      2     -57.2409      2.00000
      3     -57.2148      2.00000
      4     -57.1949      2.00000
      5     -57.1902      2.00000
      6     -57.1605      2.00000
      7     -55.0389      2.00000
      8     -54.9720      2.00000
      9     -54.8630      2.00000
     10     -54.8521      2.00000
     11     -54.8472      2.00000
     12     -54.7888      2.00000
     13     -34.4768      2.00000
     14     -34.2385      2.00000
     15     -34.2204      2.00000
     16     -34.2141      2.00000
     17     -34.1672      2.00000
     18     -33.9621      2.00000
     19     -33.2759      2.00000
     20     -33.1561      2.00000
     21     -32.7036      2.00000
     22     -32.5663      2.00000
     23     -32.5417      2.00000
     24     -32.5068      2.00000
     25     -32.4828      2.00000
     26     -32.4817      2.00000
     27     -32.4393      2.00000
     28     -32.4254      2.00000
     29     -32.4019      2.00000
     30     -32.4002      2.00000
     31     -32.3794      2.00000
     32     -32.3710      2.00000
     33     -32.3675      2.00000
     34     -32.3617      2.00000
     35     -32.3575      2.00000
     36     -32.3424      2.00000
     37     -32.3397      2.00000
     38     -32.3284      2.00000
     39     -32.3229      2.00000
     40     -32.3219      2.00000
     41     -32.3208      2.00000
     42     -32.3157      2.00000
     43     -32.3026      2.00000
     44     -30.5884      2.00000
     45     -30.5871      2.00000
     46     -30.4884      2.00000
     47     -30.4787      2.00000
     48     -30.4638      2.00000
     49     -30.4611      2.00000
     50     -30.4553      2.00000
     51     -30.4443      2.00000
     52     -30.4199      2.00000
     53     -30.3904      2.00000
     54     -30.3435      2.00000
     55     -30.3358      2.00000
     56     -30.3215      2.00000
     57     -30.3190      2.00000
     58     -30.2905      2.00000
     59     -30.2753      2.00000
     60     -30.2317      2.00000
     61     -30.1858      2.00000
     62     -18.6417      2.00000
     63     -18.5397      2.00000
     64     -18.5147      2.00000
     65     -18.4955      2.00000
     66     -18.4287      2.00000
     67     -18.2286      2.00000
     68     -17.8443      2.00000
     69     -17.7993      2.00000
     70     -17.7351      2.00000
     71     -17.7080      2.00000
     72     -17.6662      2.00000
     73     -17.6229      2.00000
     74     -17.5820      2.00000
     75     -17.5010      2.00000
     76     -17.4310      2.00000
     77     -17.3481      2.00000
     78     -17.2413      2.00000
     79     -17.1827      2.00000
     80     -17.1349      2.00000
     81     -17.0430      2.00000
     82     -16.9472      2.00000
     83     -16.8780      2.00000
     84     -16.8182      2.00000
     85     -16.5953      2.00000
     86     -16.5466      2.00000
     87     -16.3319      2.00000
     88     -16.3132      2.00000
     89     -16.2366      2.00000
     90     -16.1028      2.00000
     91     -16.0714      2.00000
     92     -16.0212      2.00000
     93     -16.0192      2.00000
     94     -15.9656      2.00000
     95     -15.9465      2.00000
     96     -15.9180      2.00000
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     99     -15.6438      2.00000
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    238       0.2558      2.00000
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    240       0.3439      2.00000
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    250       3.3436      2.00000
    251       3.7818      1.99334
    252       4.0464      0.30415
    253       4.1656      0.00666
    254       4.2056      0.00104
    255       4.2130      0.00071
    256       4.2753      0.00002
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    260       4.3779      0.00000
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    263       4.4623      0.00000
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    276       5.0219      0.00000
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    300       6.9908      0.00000
    301       7.0356      0.00000
    302       7.1152      0.00000
    303       7.2604      0.00000
    304       7.3078      0.00000

 k-point     8 :       0.2917    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -57.2407      2.00000
      3     -57.2146      2.00000
      4     -57.1947      2.00000
      5     -57.1900      2.00000
      6     -57.1603      2.00000
      7     -55.0383      2.00000
      8     -54.9714      2.00000
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     10     -54.8515      2.00000
     11     -54.8466      2.00000
     12     -54.7882      2.00000
     13     -34.4745      2.00000
     14     -34.2361      2.00000
     15     -34.2180      2.00000
     16     -34.2113      2.00000
     17     -34.1646      2.00000
     18     -33.9595      2.00000
     19     -33.2738      2.00000
     20     -33.1536      2.00000
     21     -32.7009      2.00000
     22     -32.5638      2.00000
     23     -32.5412      2.00000
     24     -32.5055      2.00000
     25     -32.4856      2.00000
     26     -32.4804      2.00000
     27     -32.4473      2.00000
     28     -32.4305      2.00000
     29     -32.4071      2.00000
     30     -32.4015      2.00000
     31     -32.3854      2.00000
     32     -32.3779      2.00000
     33     -32.3693      2.00000
     34     -32.3671      2.00000
     35     -32.3605      2.00000
     36     -32.3448      2.00000
     37     -32.3420      2.00000
     38     -32.3311      2.00000
     39     -32.3225      2.00000
     40     -32.3215      2.00000
     41     -32.3204      2.00000
     42     -32.3160      2.00000
     43     -32.3036      2.00000
     44     -30.6218      2.00000
     45     -30.6208      2.00000
     46     -30.5134      2.00000
     47     -30.4987      2.00000
     48     -30.4957      2.00000
     49     -30.4878      2.00000
     50     -30.4550      2.00000
     51     -30.4543      2.00000
     52     -30.4431      2.00000
     53     -30.3902      2.00000
     54     -30.3435      2.00000
     55     -30.3347      2.00000
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     57     -30.3180      2.00000
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     60     -30.2308      2.00000
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     65     -18.4632      2.00000
     66     -18.4081      2.00000
     67     -18.2125      2.00000
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     69     -17.6996      2.00000
     70     -17.6647      2.00000
     71     -17.5924      2.00000
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 k-point     9 :       0.3333    0.0000    0.0000
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      2     -57.2405      2.00000
      3     -57.2144      2.00000
      4     -57.1945      2.00000
      5     -57.1898      2.00000
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      7     -55.0377      2.00000
      8     -54.9708      2.00000
      9     -54.8618      2.00000
     10     -54.8509      2.00000
     11     -54.8460      2.00000
     12     -54.7876      2.00000
     13     -34.4724      2.00000
     14     -34.2338      2.00000
     15     -34.2158      2.00000
     16     -34.2088      2.00000
     17     -34.1622      2.00000
     18     -33.9571      2.00000
     19     -33.2720      2.00000
     20     -33.1513      2.00000
     21     -32.6986      2.00000
     22     -32.5621      2.00000
     23     -32.5418      2.00000
     24     -32.5056      2.00000
     25     -32.4887      2.00000
     26     -32.4757      2.00000
     27     -32.4545      2.00000
     28     -32.4353      2.00000
     29     -32.4132      2.00000
     30     -32.4011      2.00000
     31     -32.3911      2.00000
     32     -32.3843      2.00000
     33     -32.3759      2.00000
     34     -32.3668      2.00000
     35     -32.3622      2.00000
     36     -32.3503      2.00000
     37     -32.3417      2.00000
     38     -32.3343      2.00000
     39     -32.3221      2.00000
     40     -32.3211      2.00000
     41     -32.3201      2.00000
     42     -32.3158      2.00000
     43     -32.3048      2.00000
     44     -30.6538      2.00000
     45     -30.6507      2.00000
     46     -30.5455      2.00000
     47     -30.5307      2.00000
     48     -30.5271      2.00000
     49     -30.4877      2.00000
     50     -30.4873      2.00000
     51     -30.4533      2.00000
     52     -30.4421      2.00000
     53     -30.3899      2.00000
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     60     -30.2299      2.00000
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     64     -18.4979      2.00000
     65     -18.4390      2.00000
     66     -18.3868      2.00000
     67     -18.1990      2.00000
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     70     -17.5552      2.00000
     71     -17.5385      2.00000
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     78     -17.2076      2.00000
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     80     -17.0990      2.00000
     81     -17.0475      2.00000
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     83     -16.8022      2.00000
     84     -16.6755      2.00000
     85     -16.6753      2.00000
     86     -16.5828      2.00000
     87     -16.3103      2.00000
     88     -16.3091      2.00000
     89     -16.2380      2.00000
     90     -16.1036      2.00000
     91     -16.0590      2.00000
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    247       1.0014      2.00000
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    250       3.4201      2.00000
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    302       7.5255      0.00000
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    304       7.7158      0.00000

 k-point    10 :       0.3750    0.0000    0.0000
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      2     -57.2403      2.00000
      3     -57.2142      2.00000
      4     -57.1943      2.00000
      5     -57.1896      2.00000
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     10     -54.8504      2.00000
     11     -54.8455      2.00000
     12     -54.7871      2.00000
     13     -34.4706      2.00000
     14     -34.2318      2.00000
     15     -34.2140      2.00000
     16     -34.2065      2.00000
     17     -34.1602      2.00000
     18     -33.9550      2.00000
     19     -33.2704      2.00000
     20     -33.1494      2.00000
     21     -32.6970      2.00000
     22     -32.5613      2.00000
     23     -32.5434      2.00000
     24     -32.5057      2.00000
     25     -32.4919      2.00000
     26     -32.4693      2.00000
     27     -32.4605      2.00000
     28     -32.4397      2.00000
     29     -32.4177      2.00000
     30     -32.4008      2.00000
     31     -32.3975      2.00000
     32     -32.3879      2.00000
     33     -32.3818      2.00000
     34     -32.3665      2.00000
     35     -32.3635      2.00000
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     37     -32.3414      2.00000
     38     -32.3378      2.00000
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     40     -32.3208      2.00000
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     44     -30.6809      2.00000
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     47     -30.5580      2.00000
     48     -30.5539      2.00000
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     50     -30.4875      2.00000
     51     -30.4525      2.00000
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    144      -4.5948      2.00000
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    150      -3.5270      2.00000
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    156      -3.0451      2.00000
    157      -2.9870      2.00000
    158      -2.9546      2.00000
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    162      -2.8676      2.00000
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    197      -1.5518      2.00000
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    200      -1.4454      2.00000
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    205      -1.2156      2.00000
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    208      -1.1499      2.00000
    209      -1.0686      2.00000
    210      -1.0381      2.00000
    211      -1.0355      2.00000
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    215      -0.8905      2.00000
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    236      -0.0525      2.00000
    237       0.0281      2.00000
    238       0.0864      2.00000
    239       0.2141      2.00000
    240       0.2290      2.00000
    241       0.3622      2.00000
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    243       0.5743      2.00000
    244       0.6631      2.00000
    245       0.7104      2.00000
    246       0.8595      2.00000
    247       1.0668      2.00000
    248       1.2334      2.00000
    249       3.0755      2.00000
    250       3.4530      2.00000
    251       3.8741      1.84096
    252       4.1102      0.05365
    253       4.2887      0.00001
    254       4.4748      0.00000
    255       4.6934      0.00000
    256       4.8796      0.00000
    257       5.0401      0.00000
    258       5.0582      0.00000
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    260       5.2092      0.00000
    261       5.2605      0.00000
    262       5.2884      0.00000
    263       5.3091      0.00000
    264       5.3238      0.00000
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    266       5.3477      0.00000
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    273       5.4682      0.00000
    274       5.4941      0.00000
    275       5.5011      0.00000
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    278       5.5365      0.00000
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    280       5.6913      0.00000
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    284       5.9565      0.00000
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    287       6.3081      0.00000
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    290       6.7785      0.00000
    291       6.8347      0.00000
    292       6.9878      0.00000
    293       7.0986      0.00000
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    295       7.1769      0.00000
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    297       7.3189      0.00000
    298       7.4004      0.00000
    299       7.4832      0.00000
    300       7.5737      0.00000
    301       7.6351      0.00000
    302       7.7106      0.00000
    303       7.7362      0.00000
    304       7.7655      0.00000

 k-point    11 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -57.2401      2.00000
      3     -57.2141      2.00000
      4     -57.1942      2.00000
      5     -57.1894      2.00000
      6     -57.1597      2.00000
      7     -55.0369      2.00000
      8     -54.9699      2.00000
      9     -54.8609      2.00000
     10     -54.8500      2.00000
     11     -54.8451      2.00000
     12     -54.7867      2.00000
     13     -34.4692      2.00000
     14     -34.2303      2.00000
     15     -34.2125      2.00000
     16     -34.2048      2.00000
     17     -34.1586      2.00000
     18     -33.9534      2.00000
     19     -33.2692      2.00000
     20     -33.1479      2.00000
     21     -32.6959      2.00000
     22     -32.5612      2.00000
     23     -32.5450      2.00000
     24     -32.5053      2.00000
     25     -32.4950      2.00000
     26     -32.4652      2.00000
     27     -32.4624      2.00000
     28     -32.4436      2.00000
     29     -32.4198      2.00000
     30     -32.4041      2.00000
     31     -32.4006      2.00000
     32     -32.3887      2.00000
     33     -32.3870      2.00000
     34     -32.3664      2.00000
     35     -32.3663      2.00000
     36     -32.3572      2.00000
     37     -32.3413      2.00000
     38     -32.3412      2.00000
     39     -32.3216      2.00000
     40     -32.3206      2.00000
     41     -32.3196      2.00000
     42     -32.3139      2.00000
     43     -32.3076      2.00000
     44     -30.7016      2.00000
     45     -30.6954      2.00000
     46     -30.5934      2.00000
     47     -30.5787      2.00000
     48     -30.5743      2.00000
     49     -30.5356      2.00000
     50     -30.4873      2.00000
     51     -30.4518      2.00000
     52     -30.4405      2.00000
     53     -30.3896      2.00000
     54     -30.3435      2.00000
     55     -30.3321      2.00000
     56     -30.3178      2.00000
     57     -30.3154      2.00000
     58     -30.2890      2.00000
     59     -30.2716      2.00000
     60     -30.2287      2.00000
     61     -30.1828      2.00000
     62     -18.6656      2.00000
     63     -18.6006      2.00000
     64     -18.5034      2.00000
     65     -18.4175      2.00000
     66     -18.3511      2.00000
     67     -18.1790      2.00000
     68     -17.8097      2.00000
     69     -17.6942      2.00000
     70     -17.5686      2.00000
     71     -17.4266      2.00000
     72     -17.3494      2.00000
     73     -17.3244      2.00000
     74     -17.2480      2.00000
     75     -17.2281      2.00000
     76     -17.1461      2.00000
     77     -17.1371      2.00000
     78     -17.0706      2.00000
     79     -17.0621      2.00000
     80     -16.9933      2.00000
     81     -16.9275      2.00000
     82     -16.8428      2.00000
     83     -16.7544      2.00000
     84     -16.7544      2.00000
     85     -16.5659      2.00000
     86     -16.5193      2.00000
     87     -16.3101      2.00000
     88     -16.2999      2.00000
     89     -16.2183      2.00000
     90     -16.0947      2.00000
     91     -16.0472      2.00000
     92     -16.0096      2.00000
     93     -15.9915      2.00000
     94     -15.9732      2.00000
     95     -15.9212      2.00000
     96     -15.8775      2.00000
     97     -15.7883      2.00000
     98     -15.7751      2.00000
     99     -15.6981      2.00000
    100     -15.6270      2.00000
    101     -15.5096      2.00000
    102     -15.4821      2.00000
    103     -15.4670      2.00000
    104     -15.4498      2.00000
    105     -15.4273      2.00000
    106     -15.4096      2.00000
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    108     -15.2783      2.00000
    109     -15.2116      2.00000
    110     -15.1718      2.00000
    111     -15.1627      2.00000
    112     -15.1306      2.00000
    113     -15.1096      2.00000
    114     -15.0879      2.00000
    115     -14.9523      2.00000
    116     -14.9003      2.00000
    117     -14.4904      2.00000
    118     -14.4485      2.00000
    119     -14.4060      2.00000
    120     -14.2947      2.00000
    121     -14.0825      2.00000
    122     -13.9373      2.00000
    123     -13.8754      2.00000
    124     -13.8455      2.00000
    125     -13.7822      2.00000
    126     -13.7571      2.00000
    127     -13.7294      2.00000
    128     -13.7095      2.00000
    129     -13.6852      2.00000
    130     -13.6692      2.00000
    131     -13.6505      2.00000
    132     -13.5876      2.00000
    133     -13.5081      2.00000
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    138      -5.0861      2.00000
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    142      -4.9182      2.00000
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    144      -4.7840      2.00000
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    148      -3.9930      2.00000
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    150      -3.5938      2.00000
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    160      -3.0022      2.00000
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    200      -1.4546      2.00000
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    203      -1.3747      2.00000
    204      -1.3011      2.00000
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    206      -1.2275      2.00000
    207      -1.2194      2.00000
    208      -1.1635      2.00000
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    232      -0.1650      2.00000
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    235      -0.1160      2.00000
    236      -0.0638      2.00000
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    238       0.0804      2.00000
    239       0.1804      2.00000
    240       0.2204      2.00000
    241       0.3577      2.00000
    242       0.4072      2.00000
    243       0.5743      2.00000
    244       0.6409      2.00000
    245       0.6906      2.00000
    246       0.8772      2.00000
    247       1.1119      2.00000
    248       1.2979      2.00000
    249       3.1047      2.00000
    250       3.4788      2.00000
    251       3.8951      1.73373
    252       4.1246      0.03288
    253       4.3041      0.00000
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    255       4.7057      0.00000
    256       4.8903      0.00000
    257       5.0483      0.00000
    258       5.2181      0.00000
    259       5.2931      0.00000
    260       5.4004      0.00000
    261       5.4415      0.00000
    262       5.4743      0.00000
    263       5.5074      0.00000
    264       5.5150      0.00000
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    266       5.5279      0.00000
    267       5.5531      0.00000
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    271       5.5819      0.00000
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    273       5.6248      0.00000
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    275       5.6462      0.00000
    276       5.6498      0.00000
    277       5.6593      0.00000
    278       5.6880      0.00000
    279       5.6979      0.00000
    280       5.7673      0.00000
    281       5.8486      0.00000
    282       5.9395      0.00000
    283       6.0335      0.00000
    284       6.1130      0.00000
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    286       6.1902      0.00000
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    288       6.5560      0.00000
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    292       7.1122      0.00000
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    297       7.4836      0.00000
    298       7.5269      0.00000
    299       7.6471      0.00000
    300       7.6722      0.00000
    301       7.7423      0.00000
    302       7.7718      0.00000
    303       7.8977      0.00000
    304       7.9458      0.00000

 k-point    12 :       0.4583    0.0000    0.0000
  band No.  band energies     occupation 
      1     -57.2648      2.00000
      2     -57.2401      2.00000
      3     -57.2140      2.00000
      4     -57.1941      2.00000
      5     -57.1894      2.00000
      6     -57.1597      2.00000
      7     -55.0366      2.00000
      8     -54.9697      2.00000
      9     -54.8607      2.00000
     10     -54.8498      2.00000
     11     -54.8449      2.00000
     12     -54.7864      2.00000
     13     -34.4684      2.00000
     14     -34.2294      2.00000
     15     -34.2116      2.00000
     16     -34.2038      2.00000
     17     -34.1576      2.00000
     18     -33.9524      2.00000
     19     -33.2684      2.00000
     20     -33.1470      2.00000
     21     -32.6953      2.00000
     22     -32.5614      2.00000
     23     -32.5463      2.00000
     24     -32.5042      2.00000
     25     -32.4978      2.00000
     26     -32.4679      2.00000
     27     -32.4566      2.00000
     28     -32.4475      2.00000
     29     -32.4189      2.00000
     30     -32.4102      2.00000
     31     -32.4004      2.00000
     32     -32.3908      2.00000
     33     -32.3878      2.00000
     34     -32.3703      2.00000
     35     -32.3661      2.00000
     36     -32.3565      2.00000
     37     -32.3443      2.00000
     38     -32.3410      2.00000
     39     -32.3214      2.00000
     40     -32.3204      2.00000
     41     -32.3194      2.00000
     42     -32.3126      2.00000
     43     -32.3090      2.00000
     44     -30.7145      2.00000
     45     -30.7075      2.00000
     46     -30.6064      2.00000
     47     -30.5917      2.00000
     48     -30.5870      2.00000
     49     -30.5486      2.00000
     50     -30.4872      2.00000
     51     -30.4514      2.00000
     52     -30.4400      2.00000
     53     -30.3895      2.00000
     54     -30.3435      2.00000
     55     -30.3317      2.00000
     56     -30.3174      2.00000
     57     -30.3150      2.00000
     58     -30.2888      2.00000
     59     -30.2711      2.00000
     60     -30.2283      2.00000
     61     -30.1825      2.00000
     62     -18.6757      2.00000
     63     -18.6083      2.00000
     64     -18.5063      2.00000
     65     -18.4140      2.00000
     66     -18.3414      2.00000
     67     -18.1734      2.00000
     68     -17.8111      2.00000
     69     -17.6978      2.00000
     70     -17.5745      2.00000
     71     -17.4358      2.00000
     72     -17.3621      2.00000
     73     -17.2628      2.00000
     74     -17.2602      2.00000
     75     -17.1662      2.00000
     76     -17.1424      2.00000
     77     -17.0791      2.00000
     78     -17.0771      2.00000
     79     -16.9900      2.00000
     80     -16.9283      2.00000
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     83     -16.7685      2.00000
     84     -16.7451      2.00000
     85     -16.5421      2.00000
     86     -16.4830      2.00000
     87     -16.3164      2.00000
     88     -16.2966      2.00000
     89     -16.2062      2.00000
     90     -16.0898      2.00000
     91     -16.0480      2.00000
     92     -16.0120      2.00000
     93     -15.9852      2.00000
     94     -15.9662      2.00000
     95     -15.9370      2.00000
     96     -15.8640      2.00000
     97     -15.7841      2.00000
     98     -15.7492      2.00000
     99     -15.7056      2.00000
    100     -15.6250      2.00000
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    115     -14.9293      2.00000
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    128     -13.7070      2.00000
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    238       0.0771      2.00000
    239       0.1602      2.00000
    240       0.2139      2.00000
    241       0.3546      2.00000
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    243       0.5755      2.00000
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    245       0.6752      2.00000
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    247       1.1380      2.00000
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    249       3.1233      2.00000
    250       3.4953      2.00000
    251       3.9084      1.64408
    252       4.1337      0.02364
    253       4.3138      0.00000
    254       4.4975      0.00000
    255       4.7133      0.00000
    256       4.8968      0.00000
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    258       5.2227      0.00000
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    260       5.4797      0.00000
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    262       5.5483      0.00000
    263       5.5968      0.00000
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    265       5.6489      0.00000
    266       5.6763      0.00000
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    274       5.7289      0.00000
    275       5.7344      0.00000
    276       5.7386      0.00000
    277       5.7406      0.00000
    278       5.7663      0.00000
    279       5.8335      0.00000
    280       5.8656      0.00000
    281       5.9701      0.00000
    282       6.0200      0.00000
    283       6.1406      0.00000
    284       6.1759      0.00000
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    286       6.2860      0.00000
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    289       6.5932      0.00000
    290       6.7976      0.00000
    291       6.9757      0.00000
    292       7.1171      0.00000
    293       7.2111      0.00000
    294       7.2837      0.00000
    295       7.3194      0.00000
    296       7.4833      0.00000
    297       7.6022      0.00000
    298       7.7432      0.00000
    299       7.7784      0.00000
    300       7.8114      0.00000
    301       7.8197      0.00000
    302       7.8632      0.00000
    303       7.9764      0.00000
    304       8.0249      0.00000

 k-point    13 :       0.5000    0.0000    0.0000
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      2     -57.2400      2.00000
      3     -57.2140      2.00000
      4     -57.1941      2.00000
      5     -57.1893      2.00000
      6     -57.1596      2.00000
      7     -55.0366      2.00000
      8     -54.9696      2.00000
      9     -54.8606      2.00000
     10     -54.8497      2.00000
     11     -54.8448      2.00000
     12     -54.7864      2.00000
     13     -34.4681      2.00000
     14     -34.2291      2.00000
     15     -34.2113      2.00000
     16     -34.2034      2.00000
     17     -34.1573      2.00000
     18     -33.9521      2.00000
     19     -33.2681      2.00000
     20     -33.1467      2.00000
     21     -32.6951      2.00000
     22     -32.5615      2.00000
     23     -32.5467      2.00000
     24     -32.5034      2.00000
     25     -32.4992      2.00000
     26     -32.4688      2.00000
     27     -32.4518      2.00000
     28     -32.4515      2.00000
     29     -32.4154      2.00000
     30     -32.4154      2.00000
     31     -32.4004      2.00000
     32     -32.3922      2.00000
     33     -32.3872      2.00000
     34     -32.3721      2.00000
     35     -32.3661      2.00000
     36     -32.3559      2.00000
     37     -32.3457      2.00000
     38     -32.3410      2.00000
     39     -32.3214      2.00000
     40     -32.3204      2.00000
     41     -32.3194      2.00000
     42     -32.3117      2.00000
     43     -32.3099      2.00000
     44     -30.7189      2.00000
     45     -30.7116      2.00000
     46     -30.6108      2.00000
     47     -30.5961      2.00000
     48     -30.5913      2.00000
     49     -30.5530      2.00000
     50     -30.4872      2.00000
     51     -30.4513      2.00000
     52     -30.4399      2.00000
     53     -30.3894      2.00000
     54     -30.3435      2.00000
     55     -30.3315      2.00000
     56     -30.3172      2.00000
     57     -30.3148      2.00000
     58     -30.2888      2.00000
     59     -30.2710      2.00000
     60     -30.2282      2.00000
     61     -30.1824      2.00000
     62     -18.6793      2.00000
     63     -18.6110      2.00000
     64     -18.5074      2.00000
     65     -18.4129      2.00000
     66     -18.3382      2.00000
     67     -18.1715      2.00000
     68     -17.8115      2.00000
     69     -17.6990      2.00000
     70     -17.5765      2.00000
     71     -17.4390      2.00000
     72     -17.3665      2.00000
     73     -17.2644      2.00000
     74     -17.2417      2.00000
     75     -17.1451      2.00000
     76     -17.1446      2.00000
     77     -17.0794      2.00000
     78     -17.0561      2.00000
     79     -16.9652      2.00000
     80     -16.9289      2.00000
     81     -16.8904      2.00000
     82     -16.7808      2.00000
     83     -16.7425      2.00000
     84     -16.7424      2.00000
     85     -16.5348      2.00000
     86     -16.4680      2.00000
     87     -16.3201      2.00000
     88     -16.2953      2.00000
     89     -16.2010      2.00000
     90     -16.0879      2.00000
     91     -16.0470      2.00000
     92     -16.0182      2.00000
     93     -15.9755      2.00000
     94     -15.9586      2.00000
     95     -15.9522      2.00000
     96     -15.8588      2.00000
     97     -15.7824      2.00000
     98     -15.7401      2.00000
     99     -15.7082      2.00000
    100     -15.6244      2.00000
    101     -15.5052      2.00000
    102     -15.4792      2.00000
    103     -15.4640      2.00000
    104     -15.4463      2.00000
    105     -15.4201      2.00000
    106     -15.4064      2.00000
    107     -15.3328      2.00000
    108     -15.2701      2.00000
    109     -15.2084      2.00000
    110     -15.1531      2.00000
    111     -15.1439      2.00000
    112     -15.1078      2.00000
    113     -15.0969      2.00000
    114     -15.0736      2.00000
    115     -14.9215      2.00000
    116     -14.8784      2.00000
    117     -14.4922      2.00000
    118     -14.4457      2.00000
    119     -14.4028      2.00000
    120     -14.2963      2.00000
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    122     -13.9340      2.00000
    123     -13.8478      2.00000
    124     -13.8426      2.00000
    125     -13.7788      2.00000
    126     -13.7538      2.00000
    127     -13.7302      2.00000
    128     -13.7061      2.00000
    129     -13.6845      2.00000
    130     -13.6656      2.00000
    131     -13.6314      2.00000
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    138      -5.3051      2.00000
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    140      -5.1814      2.00000
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    143      -5.0178      2.00000
    144      -4.8735      2.00000
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    149      -3.9978      2.00000
    150      -3.6551      2.00000
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    200      -1.4643      2.00000
    201      -1.4209      2.00000
    202      -1.3852      2.00000
    203      -1.3794      2.00000
    204      -1.3633      2.00000
    205      -1.3356      2.00000
    206      -1.2846      2.00000
    207      -1.2300      2.00000
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    210      -1.1575      2.00000
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    232      -0.1898      2.00000
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    236      -0.0714      2.00000
    237      -0.0499      2.00000
    238       0.0761      2.00000
    239       0.1534      2.00000
    240       0.2114      2.00000
    241       0.3535      2.00000
    242       0.3858      2.00000
    243       0.5763      2.00000
    244       0.6229      2.00000
    245       0.6693      2.00000
    246       0.8907      2.00000
    247       1.1465      2.00000
    248       1.3477      2.00000
    249       3.1298      2.00000
    250       3.5010      2.00000
    251       3.9130      1.60937
    252       4.1368      0.02104
    253       4.3171      0.00000
    254       4.5005      0.00000
    255       4.7159      0.00000
    256       4.8990      0.00000
    257       5.0549      0.00000
    258       5.2242      0.00000
    259       5.4789      0.00000
    260       5.5522      0.00000
    261       5.5537      0.00000
    262       5.5992      0.00000
    263       5.6270      0.00000
    264       5.6406      0.00000
    265       5.6765      0.00000
    266       5.6981      0.00000
    267       5.7281      0.00000
    268       5.7382      0.00000
    269       5.7384      0.00000
    270       5.7420      0.00000
    271       5.7492      0.00000
    272       5.7567      0.00000
    273       5.7628      0.00000
    274       5.7647      0.00000
    275       5.7657      0.00000
    276       5.7674      0.00000
    277       5.7880      0.00000
    278       5.8351      0.00000
    279       5.8681      0.00000
    280       5.9442      0.00000
    281       6.0139      0.00000
    282       6.0789      0.00000
    283       6.1824      0.00000
    284       6.1841      0.00000
    285       6.2201      0.00000
    286       6.2924      0.00000
    287       6.3240      0.00000
    288       6.5096      0.00000
    289       6.6510      0.00000
    290       6.7413      0.00000
    291       6.9545      0.00000
    292       7.1119      0.00000
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    294       7.2848      0.00000
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    296       7.6438      0.00000
    297       7.7494      0.00000
    298       7.8169      0.00000
    299       7.8416      0.00000
    300       7.8480      0.00000
    301       7.8599      0.00000
    302       7.8677      0.00000
    303       8.0350      0.00000
    304       8.0720      0.00000

 k-point    14 :       0.0417    0.0417    0.0000
  band No.  band energies     occupation 
      1     -57.2664      2.00000
      2     -57.2417      2.00000
      3     -57.2156      2.00000
      4     -57.1957      2.00000
      5     -57.1910      2.00000
      6     -57.1613      2.00000
      7     -55.0410      2.00000
      8     -54.9743      2.00000
      9     -54.8653      2.00000
     10     -54.8544      2.00000
     11     -54.8495      2.00000
     12     -54.7911      2.00000
     13     -34.4850      2.00000
     14     -34.2474      2.00000
     15     -34.2289      2.00000
     16     -34.2240      2.00000
     17     -34.1764      2.00000
     18     -33.9714      2.00000
     19     -33.2835      2.00000
     20     -33.1653      2.00000
     21     -32.7153      2.00000
     22     -32.5792      2.00000
     23     -32.5522      2.00000
     24     -32.5174      2.00000
     25     -32.4727      2.00000
     26     -32.4717      2.00000
     27     -32.4124      2.00000
     28     -32.4047      2.00000
     29     -32.4038      2.00000
     30     -32.3703      2.00000
     31     -32.3702      2.00000
     32     -32.3612      2.00000
     33     -32.3452      2.00000
     34     -32.3451      2.00000
     35     -32.3362      2.00000
     36     -32.3262      2.00000
     37     -32.3256      2.00000
     38     -32.3247      2.00000
     39     -32.3236      2.00000
     40     -32.3236      2.00000
     41     -32.3220      2.00000
     42     -32.3143      2.00000
     43     -32.3009      2.00000
     44     -30.4896      2.00000
     45     -30.4637      2.00000
     46     -30.4636      2.00000
     47     -30.4533      2.00000
     48     -30.4533      2.00000
     49     -30.3915      2.00000
     50     -30.3448      2.00000
     51     -30.3448      2.00000
     52     -30.3436      2.00000
     53     -30.3305      2.00000
     54     -30.3304      2.00000
     55     -30.3280      2.00000
     56     -30.3279      2.00000
     57     -30.2921      2.00000
     58     -30.2844      2.00000
     59     -30.2843      2.00000
     60     -30.2349      2.00000
     61     -30.1889      2.00000
     62     -18.8433      2.00000
     63     -18.7527      2.00000
     64     -18.6724      2.00000
     65     -18.5973      2.00000
     66     -18.5417      2.00000
     67     -18.3542      2.00000
     68     -18.2576      2.00000
     69     -18.1483      2.00000
     70     -18.1368      2.00000
     71     -18.1206      2.00000
     72     -18.0598      2.00000
     73     -17.8697      2.00000
     74     -17.7093      2.00000
     75     -17.5530      2.00000
     76     -17.4411      2.00000
     77     -17.3563      2.00000
     78     -17.3431      2.00000
     79     -17.1553      2.00000
     80     -17.1164      2.00000
     81     -17.0623      2.00000
     82     -17.0120      2.00000
     83     -16.9656      2.00000
     84     -16.9638      2.00000
     85     -16.5163      2.00000
     86     -16.3741      2.00000
     87     -16.3084      2.00000
     88     -16.1922      2.00000
     89     -16.1500      2.00000
     90     -16.1228      2.00000
     91     -16.0646      2.00000
     92     -16.0327      2.00000
     93     -16.0167      2.00000
     94     -16.0015      2.00000
     95     -15.9852      2.00000
     96     -15.8957      2.00000
     97     -15.7916      2.00000
     98     -15.7663      2.00000
     99     -15.6654      2.00000
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    120     -14.4358      2.00000
    121     -14.4289      2.00000
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    128     -13.8024      2.00000
    129     -13.7859      2.00000
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    143      -2.8962      2.00000
    144      -2.8025      2.00000
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    153      -2.4651      2.00000
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    155      -2.4475      2.00000
    156      -2.4145      2.00000
    157      -2.4104      2.00000
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    159      -2.3822      2.00000
    160      -2.3331      2.00000
    161      -2.2886      2.00000
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    165      -2.1307      2.00000
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    195      -1.2084      2.00000
    196      -1.1379      2.00000
    197      -1.1213      2.00000
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    199      -1.0520      2.00000
    200      -0.9711      2.00000
    201      -0.9441      2.00000
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    203      -0.9243      2.00000
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    209      -0.8058      2.00000
    210      -0.7680      2.00000
    211      -0.7543      2.00000
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    213      -0.6526      2.00000
    214      -0.6120      2.00000
    215      -0.5858      2.00000
    216      -0.5764      2.00000
    217      -0.5305      2.00000
    218      -0.5251      2.00000
    219      -0.5222      2.00000
    220      -0.4780      2.00000
    221      -0.4207      2.00000
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    223      -0.2651      2.00000
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    225      -0.2341      2.00000
    226      -0.2012      2.00000
    227      -0.0699      2.00000
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    229      -0.0141      2.00000
    230       0.0992      2.00000
    231       0.1037      2.00000
    232       0.1187      2.00000
    233       0.1782      2.00000
    234       0.2277      2.00000
    235       0.3866      2.00000
    236       0.4375      2.00000
    237       0.4861      2.00000
    238       0.6304      2.00000
    239       0.6481      2.00000
    240       0.6665      2.00000
    241       0.6919      2.00000
    242       0.7388      2.00000
    243       0.7860      2.00000
    244       0.8303      2.00000
    245       0.8819      2.00000
    246       0.9049      2.00000
    247       0.9977      2.00000
    248       1.0058      2.00000
    249       2.7985      2.00000
    250       2.8476      2.00000
    251       2.8613      2.00000
    252       2.8977      2.00000
    253       2.9648      2.00000
    254       3.0230      2.00000
    255       3.0747      2.00000
    256       3.1231      2.00000
    257       3.2561      2.00000
    258       3.2598      2.00000
    259       3.7090      1.99982
    260       3.7138      1.99976
    261       3.8182      1.97213
    262       3.8464      1.92831
    263       3.8490      1.92222
    264       3.9222      1.53344
    265       3.9663      1.08386
    266       3.9984      0.72657
    267       4.0025      0.68366
    268       4.0148      0.56157
    269       4.0688      0.17846
    270       4.1682      0.00595
    271       4.1696      0.00560
    272       4.3656      0.00000
    273       4.3673      0.00000
    274       4.5957      0.00000
    275       4.5980      0.00000
    276       4.7273      0.00000
    277       4.7982      0.00000
    278       4.8052      0.00000
    279       4.9782      0.00000
    280       4.9810      0.00000
    281       5.1629      0.00000
    282       5.1665      0.00000
    283       5.4380      0.00000
    284       5.4408      0.00000
    285       5.4546      0.00000
    286       5.5400      0.00000
    287       5.6767      0.00000
    288       5.6787      0.00000
    289       5.7718      0.00000
    290       5.8074      0.00000
    291       5.9502      0.00000
    292       5.9877      0.00000
    293       6.1163      0.00000
    294       6.2181      0.00000
    295       6.2572      0.00000
    296       6.2836      0.00000
    297       6.2942      0.00000
    298       6.3121      0.00000
    299       6.3153      0.00000
    300       6.3230      0.00000
    301       6.3331      0.00000
    302       6.3391      0.00000
    303       6.4451      0.00000
    304       6.4959      0.00000

 k-point    15 :       0.0833    0.0417    0.0000
  band No.  band energies     occupation 
      1     -57.2664      2.00000
      2     -57.2416      2.00000
      3     -57.2155      2.00000
      4     -57.1956      2.00000
      5     -57.1909      2.00000
      6     -57.1612      2.00000
      7     -55.0408      2.00000
      8     -54.9740      2.00000
      9     -54.8650      2.00000
     10     -54.8541      2.00000
     11     -54.8493      2.00000
     12     -54.7908      2.00000
     13     -34.4841      2.00000
     14     -34.2464      2.00000
     15     -34.2280      2.00000
     16     -34.2230      2.00000
     17     -34.1754      2.00000
     18     -33.9704      2.00000
     19     -33.2826      2.00000
     20     -33.1643      2.00000
     21     -32.7139      2.00000
     22     -32.5776      2.00000
     23     -32.5506      2.00000
     24     -32.5162      2.00000
     25     -32.4738      2.00000
     26     -32.4729      2.00000
     27     -32.4146      2.00000
     28     -32.4073      2.00000
     29     -32.4040      2.00000
     30     -32.3739      2.00000
     31     -32.3703      2.00000
     32     -32.3620      2.00000
     33     -32.3487      2.00000
     34     -32.3452      2.00000
     35     -32.3381      2.00000
     36     -32.3301      2.00000
     37     -32.3272      2.00000
     38     -32.3256      2.00000
     39     -32.3250      2.00000
     40     -32.3234      2.00000
     41     -32.3214      2.00000
     42     -32.3131      2.00000
     43     -32.3009      2.00000
     44     -30.4897      2.00000
     45     -30.4766      2.00000
     46     -30.4674      2.00000
     47     -30.4632      2.00000
     48     -30.4529      2.00000
     49     -30.3914      2.00000
     50     -30.3589      2.00000
     51     -30.3446      2.00000
     52     -30.3443      2.00000
     53     -30.3436      2.00000
     54     -30.3420      2.00000
     55     -30.3301      2.00000
     56     -30.3275      2.00000
     57     -30.2987      2.00000
     58     -30.2919      2.00000
     59     -30.2839      2.00000
     60     -30.2346      2.00000
     61     -30.1885      2.00000
     62     -18.8067      2.00000
     63     -18.7151      2.00000
     64     -18.6383      2.00000
     65     -18.5683      2.00000
     66     -18.5155      2.00000
     67     -18.3258      2.00000
     68     -18.2291      2.00000
     69     -18.1193      2.00000
     70     -18.1075      2.00000
     71     -18.0911      2.00000
     72     -18.0303      2.00000
     73     -17.8411      2.00000
     74     -17.7166      2.00000
     75     -17.5631      2.00000
     76     -17.4374      2.00000
     77     -17.3465      2.00000
     78     -17.3348      2.00000
     79     -17.1493      2.00000
     80     -17.1202      2.00000
     81     -17.0417      2.00000
     82     -16.9961      2.00000
     83     -16.9849      2.00000
     84     -16.9570      2.00000
     85     -16.5275      2.00000
     86     -16.3728      2.00000
     87     -16.3085      2.00000
     88     -16.2141      2.00000
     89     -16.1980      2.00000
     90     -16.1198      2.00000
     91     -16.0689      2.00000
     92     -16.0296      2.00000
     93     -16.0171      2.00000
     94     -16.0049      2.00000
     95     -15.9799      2.00000
     96     -15.9083      2.00000
     97     -15.7945      2.00000
     98     -15.7830      2.00000
     99     -15.6655      2.00000
    100     -15.5479      2.00000
    101     -15.5252      2.00000
    102     -15.5233      2.00000
    103     -15.5083      2.00000
    104     -15.5026      2.00000
    105     -15.4794      2.00000
    106     -15.4706      2.00000
    107     -15.4579      2.00000
    108     -15.4558      2.00000
    109     -15.4167      2.00000
    110     -15.4032      2.00000
    111     -15.3968      2.00000
    112     -15.3051      2.00000
    113     -15.2573      2.00000
    114     -15.2258      2.00000
    115     -15.2078      2.00000
    116     -15.0665      2.00000
    117     -14.4837      2.00000
    118     -14.4475      2.00000
    119     -14.4355      2.00000
    120     -14.4142      2.00000
    121     -14.4049      2.00000
    122     -14.2356      2.00000
    123     -13.9820      2.00000
    124     -13.9471      2.00000
    125     -13.8271      2.00000
    126     -13.8219      2.00000
    127     -13.8010      2.00000
    128     -13.7925      2.00000
    129     -13.7651      2.00000
    130     -13.7536      2.00000
    131     -13.7301      2.00000
    132     -13.7203      2.00000
    133     -13.7012      2.00000
    134     -13.6885      2.00000
    135     -13.5971      2.00000
    136     -13.4662      2.00000
    137     -13.3387      2.00000
    138      -4.3838      2.00000
    139      -4.0279      2.00000
    140      -3.5966      2.00000
    141      -3.1675      2.00000
    142      -3.1317      2.00000
    143      -2.9855      2.00000
    144      -2.9104      2.00000
    145      -2.8167      2.00000
    146      -2.7657      2.00000
    147      -2.6983      2.00000
    148      -2.6602      2.00000
    149      -2.6571      2.00000
    150      -2.6100      2.00000
    151      -2.5914      2.00000
    152      -2.5657      2.00000
    153      -2.5282      2.00000
    154      -2.5184      2.00000
    155      -2.5006      2.00000
    156      -2.4636      2.00000
    157      -2.4554      2.00000
    158      -2.4200      2.00000
    159      -2.4189      2.00000
    160      -2.3634      2.00000
    161      -2.3570      2.00000
    162      -2.3152      2.00000
    163      -2.2133      2.00000
    164      -2.1926      2.00000
    165      -2.1402      2.00000
    166      -2.0838      2.00000
    167      -2.0542      2.00000
    168      -1.9903      2.00000
    169      -1.9398      2.00000
    170      -1.8792      2.00000
    171      -1.8607      2.00000
    172      -1.8253      2.00000
    173      -1.8045      2.00000
    174      -1.7406      2.00000
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    176      -1.7238      2.00000
    177      -1.6950      2.00000
    178      -1.6683      2.00000
    179      -1.6365      2.00000
    180      -1.6271      2.00000
    181      -1.6222      2.00000
    182      -1.5769      2.00000
    183      -1.5496      2.00000
    184      -1.5421      2.00000
    185      -1.5277      2.00000
    186      -1.4896      2.00000
    187      -1.4728      2.00000
    188      -1.4628      2.00000
    189      -1.4494      2.00000
    190      -1.4455      2.00000
    191      -1.4086      2.00000
    192      -1.3996      2.00000
    193      -1.3932      2.00000
    194      -1.3372      2.00000
    195      -1.2748      2.00000
    196      -1.2694      2.00000
    197      -1.1826      2.00000
    198      -1.1694      2.00000
    199      -1.1254      2.00000
    200      -1.1172      2.00000
    201      -1.0653      2.00000
    202      -1.0061      2.00000
    203      -1.0036      2.00000
    204      -0.9747      2.00000
    205      -0.9683      2.00000
    206      -0.9337      2.00000
    207      -0.9227      2.00000
    208      -0.9196      2.00000
    209      -0.8615      2.00000
    210      -0.8505      2.00000
    211      -0.7951      2.00000
    212      -0.7835      2.00000
    213      -0.7273      2.00000
    214      -0.7041      2.00000
    215      -0.6242      2.00000
    216      -0.5961      2.00000
    217      -0.5652      2.00000
    218      -0.5363      2.00000
    219      -0.5094      2.00000
    220      -0.4582      2.00000
    221      -0.3746      2.00000
    222      -0.3661      2.00000
    223      -0.2958      2.00000
    224      -0.2151      2.00000
    225      -0.1811      2.00000
    226      -0.1096      2.00000
    227      -0.0715      2.00000
    228      -0.0071      2.00000
    229       0.0073      2.00000
    230       0.0364      2.00000
    231       0.0812      2.00000
    232       0.1612      2.00000
    233       0.2171      2.00000
    234       0.2418      2.00000
    235       0.2743      2.00000
    236       0.3825      2.00000
    237       0.4172      2.00000
    238       0.5239      2.00000
    239       0.5742      2.00000
    240       0.6186      2.00000
    241       0.6310      2.00000
    242       0.6352      2.00000
    243       0.7191      2.00000
    244       0.7303      2.00000
    245       0.8172      2.00000
    246       0.8317      2.00000
    247       0.9482      2.00000
    248       0.9740      2.00000
    249       2.8637      2.00000
    250       2.9541      2.00000
    251       3.0000      2.00000
    252       3.0478      2.00000
    253       3.1136      2.00000
    254       3.1682      2.00000
    255       3.2188      2.00000
    256       3.2647      2.00000
    257       3.2836      2.00000
    258       3.3610      2.00000
    259       3.7235      1.99960
    260       3.7765      1.99471
    261       3.9033      1.68058
    262       3.9218      1.53687
    263       3.9510      1.25201
    264       4.0036      0.67238
    265       4.0314      0.41464
    266       4.0718      0.16543
    267       4.0805      0.13085
    268       4.1168      0.04304
    269       4.1694      0.00566
    270       4.1798      0.00357
    271       4.2240      0.00040
    272       4.3754      0.00000
    273       4.4105      0.00000
    274       4.6044      0.00000
    275       4.6254      0.00000
    276       4.7686      0.00000
    277       4.8065      0.00000
    278       4.8337      0.00000
    279       4.9842      0.00000
    280       5.0010      0.00000
    281       5.1676      0.00000
    282       5.1778      0.00000
    283       5.4392      0.00000
    284       5.4457      0.00000
    285       5.5052      0.00000
    286       5.6316      0.00000
    287       5.6780      0.00000
    288       5.6809      0.00000
    289       5.8590      0.00000
    290       5.8620      0.00000
    291       6.0140      0.00000
    292       6.0806      0.00000
    293       6.2037      0.00000
    294       6.3083      0.00000
    295       6.3295      0.00000
    296       6.3780      0.00000
    297       6.3880      0.00000
    298       6.4022      0.00000
    299       6.4233      0.00000
    300       6.4404      0.00000
    301       6.4523      0.00000
    302       6.4708      0.00000
    303       6.5260      0.00000
    304       6.5782      0.00000

 k-point    16 :       0.1250    0.0417    0.0000
  band No.  band energies     occupation 
      1     -57.2662      2.00000
      2     -57.2415      2.00000
      3     -57.2154      2.00000
      4     -57.1955      2.00000
      5     -57.1908      2.00000
      6     -57.1611      2.00000
      7     -55.0404      2.00000
      8     -54.9737      2.00000
      9     -54.8646      2.00000
     10     -54.8537      2.00000
     11     -54.8489      2.00000
     12     -54.7904      2.00000
     13     -34.4827      2.00000
     14     -34.2449      2.00000
     15     -34.2265      2.00000
     16     -34.2213      2.00000
     17     -34.1738      2.00000
     18     -33.9688      2.00000
     19     -33.2813      2.00000
     20     -33.1627      2.00000
     21     -32.7118      2.00000
     22     -32.5751      2.00000
     23     -32.5483      2.00000
     24     -32.5143      2.00000
     25     -32.4756      2.00000
     26     -32.4747      2.00000
     27     -32.4185      2.00000
     28     -32.4113      2.00000
     29     -32.4039      2.00000
     30     -32.3793      2.00000
     31     -32.3704      2.00000
     32     -32.3640      2.00000
     33     -32.3536      2.00000
     34     -32.3455      2.00000
     35     -32.3420      2.00000
     36     -32.3362      2.00000
     37     -32.3298      2.00000
     38     -32.3263      2.00000
     39     -32.3254      2.00000
     40     -32.3233      2.00000
     41     -32.3212      2.00000
     42     -32.3127      2.00000
     43     -32.3010      2.00000
     44     -30.4982      2.00000
     45     -30.4898      2.00000
     46     -30.4887      2.00000
     47     -30.4626      2.00000
     48     -30.4522      2.00000
     49     -30.3912      2.00000
     50     -30.3813      2.00000
     51     -30.3667      2.00000
     52     -30.3644      2.00000
     53     -30.3438      2.00000
     54     -30.3435      2.00000
     55     -30.3294      2.00000
     56     -30.3268      2.00000
     57     -30.3213      2.00000
     58     -30.2917      2.00000
     59     -30.2833      2.00000
     60     -30.2340      2.00000
     61     -30.1880      2.00000
     62     -18.7543      2.00000
     63     -18.6604      2.00000
     64     -18.5917      2.00000
     65     -18.5338      2.00000
     66     -18.4841      2.00000
     67     -18.2901      2.00000
     68     -18.1754      2.00000
     69     -18.0617      2.00000
     70     -18.0530      2.00000
     71     -18.0363      2.00000
     72     -17.9743      2.00000
     73     -17.7875      2.00000
     74     -17.7257      2.00000
     75     -17.5781      2.00000
     76     -17.4398      2.00000
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     80     -17.1017      2.00000
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     88     -16.2963      2.00000
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     90     -16.1131      2.00000
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    233       0.2031      2.00000
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    235       0.2825      2.00000
    236       0.2969      2.00000
    237       0.3114      2.00000
    238       0.3731      2.00000
    239       0.4662      2.00000
    240       0.5273      2.00000
    241       0.5371      2.00000
    242       0.5558      2.00000
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    245       0.7023      2.00000
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    248       0.9442      2.00000
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    250       3.1865      2.00000
    251       3.2263      2.00000
    252       3.2495      2.00000
    253       3.3102      2.00000
    254       3.3563      2.00000
    255       3.4079      2.00000
    256       3.4489      2.00000
    257       3.4933      2.00000
    258       3.5315      2.00000
    259       3.7468      1.99867
    260       3.8897      1.76495
    261       3.9959      0.75413
    262       4.0193      0.51914
    263       4.0752      0.15135
    264       4.1150      0.04562
    265       4.1804      0.00347
    266       4.1961      0.00166
    267       4.2129      0.00072
    268       4.2338      0.00023
    269       4.2739      0.00002
    270       4.3235      0.00000
    271       4.3257      0.00000
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    273       4.4912      0.00000
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    275       4.6827      0.00000
    276       4.8144      0.00000
    277       4.8359      0.00000
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    279       4.9926      0.00000
    280       5.0447      0.00000
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    282       5.2070      0.00000
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    284       5.4584      0.00000
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    286       5.6814      0.00000
    287       5.6912      0.00000
    288       5.7792      0.00000
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    290       6.0075      0.00000
    291       6.1176      0.00000
    292       6.2269      0.00000
    293       6.3392      0.00000
    294       6.3442      0.00000
    295       6.4506      0.00000
    296       6.4755      0.00000
    297       6.5153      0.00000
    298       6.5490      0.00000
    299       6.5731      0.00000
    300       6.5964      0.00000
    301       6.6162      0.00000
    302       6.6236      0.00000
    303       6.7098      0.00000
    304       6.7337      0.00000

 k-point    17 :       0.1667    0.0417    0.0000
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      2     -57.2413      2.00000
      3     -57.2152      2.00000
      4     -57.1953      2.00000
      5     -57.1906      2.00000
      6     -57.1609      2.00000
      7     -55.0399      2.00000
      8     -54.9732      2.00000
      9     -54.8641      2.00000
     10     -54.8532      2.00000
     11     -54.8484      2.00000
     12     -54.7899      2.00000
     13     -34.4809      2.00000
     14     -34.2429      2.00000
     15     -34.2246      2.00000
     16     -34.2191      2.00000
     17     -34.1718      2.00000
     18     -33.9667      2.00000
     19     -33.2796      2.00000
     20     -33.1606      2.00000
     21     -32.7091      2.00000
     22     -32.5721      2.00000
     23     -32.5455      2.00000
     24     -32.5117      2.00000
     25     -32.4780      2.00000
     26     -32.4770      2.00000
     27     -32.4242      2.00000
     28     -32.4159      2.00000
     29     -32.4037      2.00000
     30     -32.3858      2.00000
     31     -32.3710      2.00000
     32     -32.3669      2.00000
     33     -32.3590      2.00000
     34     -32.3484      2.00000
     35     -32.3453      2.00000
     36     -32.3432      2.00000
     37     -32.3326      2.00000
     38     -32.3269      2.00000
     39     -32.3257      2.00000
     40     -32.3230      2.00000
     41     -32.3213      2.00000
     42     -32.3130      2.00000
     43     -32.3013      2.00000
     44     -30.5247      2.00000
     45     -30.5186      2.00000
     46     -30.4888      2.00000
     47     -30.4618      2.00000
     48     -30.4513      2.00000
     49     -30.4101      2.00000
     50     -30.3954      2.00000
     51     -30.3932      2.00000
     52     -30.3909      2.00000
     53     -30.3506      2.00000
     54     -30.3434      2.00000
     55     -30.3428      2.00000
     56     -30.3285      2.00000
     57     -30.3260      2.00000
     58     -30.2913      2.00000
     59     -30.2824      2.00000
     60     -30.2333      2.00000
     61     -30.1873      2.00000
     62     -18.6981      2.00000
     63     -18.5986      2.00000
     64     -18.5454      2.00000
     65     -18.5101      2.00000
     66     -18.4557      2.00000
     67     -18.2569      2.00000
     68     -18.0913      2.00000
     69     -17.9727      2.00000
     70     -17.9676      2.00000
     71     -17.9505      2.00000
     72     -17.8873      2.00000
     73     -17.7336      2.00000
     74     -17.7011      2.00000
     75     -17.5946      2.00000
     76     -17.4530      2.00000
     77     -17.3379      2.00000
     78     -17.2598      2.00000
     79     -17.1907      2.00000
     80     -17.0765      2.00000
     81     -17.0535      2.00000
     82     -16.9764      2.00000
     83     -16.9341      2.00000
     84     -16.9253      2.00000
     85     -16.5647      2.00000
     86     -16.3834      2.00000
     87     -16.3599      2.00000
     88     -16.3103      2.00000
     89     -16.2177      2.00000
     90     -16.1030      2.00000
     91     -16.0840      2.00000
     92     -16.0307      2.00000
     93     -16.0101      2.00000
     94     -15.9940      2.00000
     95     -15.9728      2.00000
     96     -15.9297      2.00000
     97     -15.8383      2.00000
     98     -15.8005      2.00000
     99     -15.6588      2.00000
    100     -15.5343      2.00000
    101     -15.5166      2.00000
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    105     -15.4621      2.00000
    106     -15.4490      2.00000
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    110     -15.3496      2.00000
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    118     -14.4485      2.00000
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    120     -14.3415      2.00000
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    122     -14.2484      2.00000
    123     -13.9733      2.00000
    124     -13.8819      2.00000
    125     -13.8248      2.00000
    126     -13.8136      2.00000
    127     -13.7925      2.00000
    128     -13.7547      2.00000
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    130     -13.7178      2.00000
    131     -13.7149      2.00000
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    140      -3.6865      2.00000
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    143      -3.3455      2.00000
    144      -3.1588      2.00000
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    146      -2.9807      2.00000
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    150      -2.8055      2.00000
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    160      -2.5386      2.00000
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    162      -2.4840      2.00000
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    180      -1.7682      2.00000
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    184      -1.6359      2.00000
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    193      -1.4561      2.00000
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    196      -1.4087      2.00000
    197      -1.4027      2.00000
    198      -1.3427      2.00000
    199      -1.3213      2.00000
    200      -1.2816      2.00000
    201      -1.2325      2.00000
    202      -1.2215      2.00000
    203      -1.1984      2.00000
    204      -1.1401      2.00000
    205      -1.0832      2.00000
    206      -1.0628      2.00000
    207      -1.0318      2.00000
    208      -1.0294      2.00000
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    210      -0.9597      2.00000
    211      -0.9367      2.00000
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    215      -0.7558      2.00000
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    220      -0.4957      2.00000
    221      -0.4191      2.00000
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    223      -0.3585      2.00000
    224      -0.2883      2.00000
    225      -0.2551      2.00000
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    228      -0.1043      2.00000
    229      -0.0279      2.00000
    230      -0.0087      2.00000
    231       0.0626      2.00000
    232       0.1807      2.00000
    233       0.2002      2.00000
    234       0.2161      2.00000
    235       0.2277      2.00000
    236       0.2499      2.00000
    237       0.2738      2.00000
    238       0.3769      2.00000
    239       0.4014      2.00000
    240       0.4301      2.00000
    241       0.4626      2.00000
    242       0.4817      2.00000
    243       0.5544      2.00000
    244       0.5605      2.00000
    245       0.6602      2.00000
    246       0.6933      2.00000
    247       0.8423      2.00000
    248       0.9145      2.00000
    249       2.9210      2.00000
    250       3.3033      2.00000
    251       3.4872      2.00000
    252       3.5177      2.00000
    253       3.5905      2.00000
    254       3.6329      2.00000
    255       3.6857      1.99995
    256       3.7293      1.99945
    257       3.7600      1.99749
    258       3.7652      1.99681
    259       3.8145      1.97566
    260       4.0348      0.38780
    261       4.0487      0.28858
    262       4.1371      0.02081
    263       4.1965      0.00163
    264       4.2872      0.00001
    265       4.3197      0.00000
    266       4.3579      0.00000
    267       4.3756      0.00000
    268       4.4137      0.00000
    269       4.4463      0.00000
    270       4.4712      0.00000
    271       4.4789      0.00000
    272       4.5163      0.00000
    273       4.6116      0.00000
    274       4.6369      0.00000
    275       4.7758      0.00000
    276       4.8304      0.00000
    277       4.9228      0.00000
    278       4.9921      0.00000
    279       5.0055      0.00000
    280       5.1187      0.00000
    281       5.1839      0.00000
    282       5.2627      0.00000
    283       5.4517      0.00000
    284       5.4909      0.00000
    285       5.6845      0.00000
    286       5.7059      0.00000
    287       5.7201      0.00000
    288       5.9757      0.00000
    289       6.0626      0.00000
    290       6.2010      0.00000
    291       6.2562      0.00000
    292       6.3451      0.00000
    293       6.4139      0.00000
    294       6.5300      0.00000
    295       6.5561      0.00000
    296       6.6292      0.00000
    297       6.6342      0.00000
    298       6.6800      0.00000
    299       6.7247      0.00000
    300       6.7568      0.00000
    301       6.7850      0.00000
    302       6.7910      0.00000
    303       6.8818      0.00000
    304       6.9343      0.00000

 k-point    18 :       0.2083    0.0417    0.0000
  band No.  band energies     occupation 
      1     -57.2658      2.00000
      2     -57.2411      2.00000
      3     -57.2150      2.00000
      4     -57.1951      2.00000
      5     -57.1904      2.00000
      6     -57.1607      2.00000
      7     -55.0394      2.00000
      8     -54.9726      2.00000
      9     -54.8636      2.00000
     10     -54.8527      2.00000
     11     -54.8478      2.00000
     12     -54.7894      2.00000
     13     -34.4788      2.00000
     14     -34.2406      2.00000
     15     -34.2224      2.00000
     16     -34.2165      2.00000
     17     -34.1694      2.00000
     18     -33.9643      2.00000
     19     -33.2776      2.00000
     20     -33.1582      2.00000
     21     -32.7061      2.00000
     22     -32.5688      2.00000
     23     -32.5430      2.00000
     24     -32.5088      2.00000
     25     -32.4805      2.00000
     26     -32.4795      2.00000
     27     -32.4314      2.00000
     28     -32.4207      2.00000
     29     -32.4034      2.00000
     30     -32.3930      2.00000
     31     -32.3741      2.00000
     32     -32.3692      2.00000
     33     -32.3644      2.00000
     34     -32.3536      2.00000
     35     -32.3528      2.00000
     36     -32.3445      2.00000
     37     -32.3357      2.00000
     38     -32.3279      2.00000
     39     -32.3258      2.00000
     40     -32.3228      2.00000
     41     -32.3215      2.00000
     42     -32.3137      2.00000
     43     -32.3017      2.00000
     44     -30.5555      2.00000
     45     -30.5518      2.00000
     46     -30.4885      2.00000
     47     -30.4608      2.00000
     48     -30.4503      2.00000
     49     -30.4433      2.00000
     50     -30.4285      2.00000
     51     -30.4262      2.00000
     52     -30.3908      2.00000
     53     -30.3840      2.00000
     54     -30.3434      2.00000
     55     -30.3418      2.00000
     56     -30.3275      2.00000
     57     -30.3250      2.00000
     58     -30.2908      2.00000
     59     -30.2813      2.00000
     60     -30.2324      2.00000
     61     -30.1865      2.00000
     62     -18.6511      2.00000
     63     -18.5402      2.00000
     64     -18.5143      2.00000
     65     -18.4999      2.00000
     66     -18.4311      2.00000
     67     -18.2303      2.00000
     68     -17.9775      2.00000
     69     -17.8622      2.00000
     70     -17.8526      2.00000
     71     -17.8384      2.00000
     72     -17.7781      2.00000
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     76     -17.4717      2.00000
     77     -17.3354      2.00000
     78     -17.2157      2.00000
     79     -17.2152      2.00000
     80     -17.0969      2.00000
     81     -17.0495      2.00000
     82     -16.9528      2.00000
     83     -16.9050      2.00000
     84     -16.8748      2.00000
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     88     -16.3118      2.00000
     89     -16.2274      2.00000
     90     -16.0971      2.00000
     91     -16.0845      2.00000
     92     -16.0274      2.00000
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     98     -15.8026      2.00000
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    120     -14.3028      2.00000
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    128     -13.7446      2.00000
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    158      -2.6942      2.00000
    159      -2.6484      2.00000
    160      -2.6137      2.00000
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    162      -2.5572      2.00000
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    176      -2.0002      2.00000
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    180      -1.8633      2.00000
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    194      -1.4970      2.00000
    195      -1.4791      2.00000
    196      -1.4640      2.00000
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    198      -1.4123      2.00000
    199      -1.3986      2.00000
    200      -1.3748      2.00000
    201      -1.3107      2.00000
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    203      -1.1393      2.00000
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    205      -1.1053      2.00000
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    207      -1.0420      2.00000
    208      -1.0339      2.00000
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    210      -0.9825      2.00000
    211      -0.9399      2.00000
    212      -0.9085      2.00000
    213      -0.8906      2.00000
    214      -0.8372      2.00000
    215      -0.7929      2.00000
    216      -0.7277      2.00000
    217      -0.6928      2.00000
    218      -0.6261      2.00000
    219      -0.5806      2.00000
    220      -0.5061      2.00000
    221      -0.4992      2.00000
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    229      -0.1709      2.00000
    230      -0.0827      2.00000
    231      -0.0168      2.00000
    232       0.0692      2.00000
    233       0.0936      2.00000
    234       0.1008      2.00000
    235       0.1424      2.00000
    236       0.2085      2.00000
    237       0.2707      2.00000
    238       0.2962      2.00000
    239       0.3210      2.00000
    240       0.3688      2.00000
    241       0.4709      2.00000
    242       0.5040      2.00000
    243       0.6145      2.00000
    244       0.6241      2.00000
    245       0.6721      2.00000
    246       0.6839      2.00000
    247       0.7922      2.00000
    248       0.8873      2.00000
    249       2.9593      2.00000
    250       3.3418      2.00000
    251       3.7676      1.99644
    252       3.8252      1.96428
    253       3.8532      1.91176
    254       3.9295      1.46805
    255       3.9928      0.78764
    256       4.0156      0.55321
    257       4.0397      0.35100
    258       4.0602      0.22110
    259       4.0750      0.15212
    260       4.1082      0.05719
    261       4.2288      0.00031
    262       4.2380      0.00019
    263       4.3352      0.00000
    264       4.4162      0.00000
    265       4.4979      0.00000
    266       4.5473      0.00000
    267       4.5531      0.00000
    268       4.6093      0.00000
    269       4.6344      0.00000
    270       4.6717      0.00000
    271       4.6854      0.00000
    272       4.6916      0.00000
    273       4.7318      0.00000
    274       4.7708      0.00000
    275       4.8505      0.00000
    276       4.9058      0.00000
    277       5.0150      0.00000
    278       5.0426      0.00000
    279       5.1252      0.00000
    280       5.1932      0.00000
    281       5.2285      0.00000
    282       5.3504      0.00000
    283       5.4584      0.00000
    284       5.5466      0.00000
    285       5.6881      0.00000
    286       5.7593      0.00000
    287       5.8624      0.00000
    288       6.2090      0.00000
    289       6.2130      0.00000
    290       6.3493      0.00000
    291       6.4287      0.00000
    292       6.4321      0.00000
    293       6.5925      0.00000
    294       6.6250      0.00000
    295       6.7488      0.00000
    296       6.7585      0.00000
    297       6.8000      0.00000
    298       6.8404      0.00000
    299       6.8506      0.00000
    300       6.8962      0.00000
    301       6.9348      0.00000
    302       6.9739      0.00000
    303       7.0799      0.00000
    304       7.1220      0.00000

 k-point    19 :       0.2500    0.0417    0.0000
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      1     -57.2656      2.00000
      2     -57.2409      2.00000
      3     -57.2148      2.00000
      4     -57.1949      2.00000
      5     -57.1902      2.00000
      6     -57.1605      2.00000
      7     -55.0388      2.00000
      8     -54.9719      2.00000
      9     -54.8629      2.00000
     10     -54.8520      2.00000
     11     -54.8472      2.00000
     12     -54.7887      2.00000
     13     -34.4765      2.00000
     14     -34.2382      2.00000
     15     -34.2200      2.00000
     16     -34.2138      2.00000
     17     -34.1668      2.00000
     18     -33.9617      2.00000
     19     -33.2755      2.00000
     20     -33.1557      2.00000
     21     -32.7031      2.00000
     22     -32.5656      2.00000
     23     -32.5412      2.00000
     24     -32.5061      2.00000
     25     -32.4828      2.00000
     26     -32.4812      2.00000
     27     -32.4394      2.00000
     28     -32.4257      2.00000
     29     -32.4032      2.00000
     30     -32.4002      2.00000
     31     -32.3797      2.00000
     32     -32.3721      2.00000
     33     -32.3678      2.00000
     34     -32.3616      2.00000
     35     -32.3575      2.00000
     36     -32.3449      2.00000
     37     -32.3393      2.00000
     38     -32.3294      2.00000
     39     -32.3258      2.00000
     40     -32.3225      2.00000
     41     -32.3217      2.00000
     42     -32.3144      2.00000
     43     -32.3025      2.00000
     44     -30.5883      2.00000
     45     -30.5870      2.00000
     46     -30.4883      2.00000
     47     -30.4786      2.00000
     48     -30.4637      2.00000
     49     -30.4611      2.00000
     50     -30.4598      2.00000
     51     -30.4491      2.00000
     52     -30.4198      2.00000
     53     -30.3903      2.00000
     54     -30.3434      2.00000
     55     -30.3407      2.00000
     56     -30.3264      2.00000
     57     -30.3239      2.00000
     58     -30.2904      2.00000
     59     -30.2802      2.00000
     60     -30.2315      2.00000
     61     -30.1856      2.00000
     62     -18.6219      2.00000
     63     -18.5212      2.00000
     64     -18.4951      2.00000
     65     -18.4758      2.00000
     66     -18.4092      2.00000
     67     -18.2095      2.00000
     68     -17.8426      2.00000
     69     -17.7977      2.00000
     70     -17.7316      2.00000
     71     -17.7074      2.00000
     72     -17.6644      2.00000
     73     -17.6219      2.00000
     74     -17.5807      2.00000
     75     -17.4995      2.00000
     76     -17.4294      2.00000
     77     -17.3451      2.00000
     78     -17.2387      2.00000
     79     -17.1741      2.00000
     80     -17.1330      2.00000
     81     -17.0359      2.00000
     82     -16.9398      2.00000
     83     -16.8697      2.00000
     84     -16.8089      2.00000
     85     -16.5927      2.00000
     86     -16.5458      2.00000
     87     -16.3340      2.00000
     88     -16.3124      2.00000
     89     -16.2343      2.00000
     90     -16.1005      2.00000
     91     -16.0719      2.00000
     92     -16.0192      2.00000
     93     -16.0166      2.00000
     94     -15.9666      2.00000
     95     -15.9487      2.00000
     96     -15.9178      2.00000
     97     -15.8928      2.00000
     98     -15.8037      2.00000
     99     -15.6483      2.00000
    100     -15.6038      2.00000
    101     -15.5289      2.00000
    102     -15.5040      2.00000
    103     -15.4903      2.00000
    104     -15.4816      2.00000
    105     -15.4520      2.00000
    106     -15.4360      2.00000
    107     -15.3730      2.00000
    108     -15.3150      2.00000
    109     -15.2906      2.00000
    110     -15.2743      2.00000
    111     -15.2725      2.00000
    112     -15.2406      2.00000
    113     -15.2289      2.00000
    114     -15.1769      2.00000
    115     -15.0999      2.00000
    116     -15.0463      2.00000
    117     -14.4864      2.00000
    118     -14.4503      2.00000
    119     -14.4283      2.00000
    120     -14.2853      2.00000
    121     -14.2275      2.00000
    122     -14.1039      2.00000
    123     -13.9605      2.00000
    124     -13.8404      2.00000
    125     -13.8114      2.00000
    126     -13.7801      2.00000
    127     -13.7784      2.00000
    128     -13.7384      2.00000
    129     -13.7299      2.00000
    130     -13.7039      2.00000
    131     -13.6833      2.00000
    132     -13.6146      2.00000
    133     -13.5968      2.00000
    134     -13.5919      2.00000
    135     -13.5053      2.00000
    136     -13.4831      2.00000
    137     -13.4202      2.00000
    138      -4.4118      2.00000
    139      -4.1839      2.00000
    140      -4.0719      2.00000
    141      -4.0080      2.00000
    142      -3.8016      2.00000
    143      -3.7156      2.00000
    144      -3.6314      2.00000
    145      -3.5971      2.00000
    146      -3.5678      2.00000
    147      -3.5071      2.00000
    148      -3.4494      2.00000
    149      -3.3271      2.00000
    150      -3.2678      2.00000
    151      -3.1663      2.00000
    152      -3.0114      2.00000
    153      -2.9514      2.00000
    154      -2.9317      2.00000
    155      -2.9186      2.00000
    156      -2.8475      2.00000
    157      -2.8081      2.00000
    158      -2.7691      2.00000
    159      -2.7241      2.00000
    160      -2.7128      2.00000
    161      -2.6732      2.00000
    162      -2.6157      2.00000
    163      -2.5648      2.00000
    164      -2.5475      2.00000
    165      -2.4911      2.00000
    166      -2.4504      2.00000
    167      -2.4206      2.00000
    168      -2.3747      2.00000
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    170      -2.3108      2.00000
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    172      -2.2194      2.00000
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    176      -2.0867      2.00000
    177      -2.0824      2.00000
    178      -2.0388      2.00000
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    180      -2.0006      2.00000
    181      -1.9579      2.00000
    182      -1.9357      2.00000
    183      -1.8897      2.00000
    184      -1.8813      2.00000
    185      -1.8391      2.00000
    186      -1.8205      2.00000
    187      -1.8143      2.00000
    188      -1.7777      2.00000
    189      -1.7103      2.00000
    190      -1.6492      2.00000
    191      -1.6323      2.00000
    192      -1.5996      2.00000
    193      -1.5885      2.00000
    194      -1.5418      2.00000
    195      -1.5193      2.00000
    196      -1.4780      2.00000
    197      -1.4690      2.00000
    198      -1.4656      2.00000
    199      -1.4211      2.00000
    200      -1.4167      2.00000
    201      -1.3748      2.00000
    202      -1.2888      2.00000
    203      -1.1880      2.00000
    204      -1.1658      2.00000
    205      -1.1549      2.00000
    206      -1.1310      2.00000
    207      -1.0526      2.00000
    208      -1.0358      2.00000
    209      -1.0210      2.00000
    210      -0.9925      2.00000
    211      -0.9410      2.00000
    212      -0.9138      2.00000
    213      -0.8959      2.00000
    214      -0.8211      2.00000
    215      -0.8007      2.00000
    216      -0.7873      2.00000
    217      -0.7537      2.00000
    218      -0.6742      2.00000
    219      -0.6484      2.00000
    220      -0.6243      2.00000
    221      -0.5281      2.00000
    222      -0.5152      2.00000
    223      -0.4974      2.00000
    224      -0.4073      2.00000
    225      -0.4040      2.00000
    226      -0.3466      2.00000
    227      -0.3321      2.00000
    228      -0.3190      2.00000
    229      -0.2443      2.00000
    230      -0.1616      2.00000
    231      -0.1048      2.00000
    232      -0.0582      2.00000
    233      -0.0015      2.00000
    234       0.0134      2.00000
    235       0.0691      2.00000
    236       0.1616      2.00000
    237       0.2012      2.00000
    238       0.2279      2.00000
    239       0.2796      2.00000
    240       0.3378      2.00000
    241       0.3932      2.00000
    242       0.5485      2.00000
    243       0.5634      2.00000
    244       0.6693      2.00000
    245       0.7393      2.00000
    246       0.7785      2.00000
    247       0.8458      2.00000
    248       0.8829      2.00000
    249       3.0016      2.00000
    250       3.3810      2.00000
    251       3.8086      1.98043
    252       4.0731      0.15988
    253       4.1826      0.00314
    254       4.2109      0.00079
    255       4.2344      0.00023
    256       4.2910      0.00001
    257       4.3395      0.00000
    258       4.3461      0.00000
    259       4.3892      0.00000
    260       4.3969      0.00000
    261       4.4348      0.00000
    262       4.4525      0.00000
    263       4.4829      0.00000
    264       4.5862      0.00000
    265       4.6490      0.00000
    266       4.7392      0.00000
    267       4.7680      0.00000
    268       4.7815      0.00000
    269       4.8226      0.00000
    270       4.8701      0.00000
    271       4.8867      0.00000
    272       4.9029      0.00000
    273       4.9284      0.00000
    274       4.9538      0.00000
    275       4.9575      0.00000
    276       5.0335      0.00000
    277       5.0653      0.00000
    278       5.1917      0.00000
    279       5.2056      0.00000
    280       5.2834      0.00000
    281       5.3671      0.00000
    282       5.4641      0.00000
    283       5.4746      0.00000
    284       5.6264      0.00000
    285       5.6920      0.00000
    286       5.8212      0.00000
    287       6.0478      0.00000
    288       6.3426      0.00000
    289       6.4043      0.00000
    290       6.4634      0.00000
    291       6.6098      0.00000
    292       6.6362      0.00000
    293       6.6797      0.00000
    294       6.8194      0.00000
    295       6.8394      0.00000
    296       6.9330      0.00000
    297       6.9774      0.00000
    298       6.9964      0.00000
    299       7.0042      0.00000
    300       7.0533      0.00000
    301       7.0579      0.00000
    302       7.1355      0.00000
    303       7.2797      0.00000
    304       7.3268      0.00000

 k-point    20 :       0.2917    0.0417    0.0000
  band No.  band energies     occupation 
      1     -57.2654      2.00000
      2     -57.2406      2.00000
      3     -57.2146      2.00000
      4     -57.1947      2.00000
      5     -57.1899      2.00000
      6     -57.1602      2.00000
      7     -55.0382      2.00000
      8     -54.9713      2.00000
      9     -54.8623      2.00000
     10     -54.8514      2.00000
     11     -54.8465      2.00000
     12     -54.7881      2.00000
     13     -34.4742      2.00000
     14     -34.2357      2.00000
     15     -34.2177      2.00000
     16     -34.2110      2.00000
     17     -34.1643      2.00000
     18     -33.9592      2.00000
     19     -33.2735      2.00000
     20     -33.1532      2.00000
     21     -32.7003      2.00000
     22     -32.5631      2.00000
     23     -32.5406      2.00000
     24     -32.5048      2.00000
     25     -32.4857      2.00000
     26     -32.4797      2.00000
     27     -32.4473      2.00000
     28     -32.4307      2.00000
     29     -32.4073      2.00000
     30     -32.4027      2.00000
     31     -32.3855      2.00000
     32     -32.3782      2.00000
     33     -32.3705      2.00000
     34     -32.3672      2.00000
     35     -32.3605      2.00000
     36     -32.3466      2.00000
     37     -32.3423      2.00000
     38     -32.3317      2.00000
     39     -32.3254      2.00000
     40     -32.3224      2.00000
     41     -32.3216      2.00000
     42     -32.3148      2.00000
     43     -32.3035      2.00000
     44     -30.6217      2.00000
     45     -30.6207      2.00000
     46     -30.5133      2.00000
     47     -30.4985      2.00000
     48     -30.4956      2.00000
     49     -30.4877      2.00000
     50     -30.4588      2.00000
     51     -30.4549      2.00000
     52     -30.4480      2.00000
     53     -30.3900      2.00000
     54     -30.3434      2.00000
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     60     -30.2306      2.00000
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     80     -17.1431      2.00000
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     88     -16.3112      2.00000
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    239       0.2388      2.00000
    240       0.3179      2.00000
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    247       0.9184      2.00000
    248       1.0159      2.00000
    249       3.0450      2.00000
    250       3.4205      2.00000
    251       3.8434      1.93469
    252       4.0969      0.08156
    253       4.2662      0.00004
    254       4.4520      0.00000
    255       4.5340      0.00000
    256       4.5601      0.00000
    257       4.6302      0.00000
    258       4.6516      0.00000
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    260       4.7034      0.00000
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    266       4.8758      0.00000
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    280       5.4575      0.00000
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    284       5.6958      0.00000
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    286       5.8984      0.00000
    287       6.2643      0.00000
    288       6.3521      0.00000
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    290       6.6543      0.00000
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    292       6.8496      0.00000
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    294       6.9008      0.00000
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    300       7.2149      0.00000
    301       7.2463      0.00000
    302       7.3083      0.00000
    303       7.4698      0.00000
    304       7.5395      0.00000

 k-point    21 :       0.3333    0.0417    0.0000
  band No.  band energies     occupation 
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      2     -57.2404      2.00000
      3     -57.2144      2.00000
      4     -57.1945      2.00000
      5     -57.1897      2.00000
      6     -57.1600      2.00000
      7     -55.0376      2.00000
      8     -54.9707      2.00000
      9     -54.8617      2.00000
     10     -54.8508      2.00000
     11     -54.8459      2.00000
     12     -54.7875      2.00000
     13     -34.4721      2.00000
     14     -34.2334      2.00000
     15     -34.2155      2.00000
     16     -34.2084      2.00000
     17     -34.1619      2.00000
     18     -33.9567      2.00000
     19     -33.2716      2.00000
     20     -33.1509      2.00000
     21     -32.6980      2.00000
     22     -32.5614      2.00000
     23     -32.5411      2.00000
     24     -32.5048      2.00000
     25     -32.4887      2.00000
     26     -32.4751      2.00000
     27     -32.4546      2.00000
     28     -32.4354      2.00000
     29     -32.4133      2.00000
     30     -32.4024      2.00000
     31     -32.3912      2.00000
     32     -32.3844      2.00000
     33     -32.3764      2.00000
     34     -32.3678      2.00000
     35     -32.3623      2.00000
     36     -32.3511      2.00000
     37     -32.3430      2.00000
     38     -32.3346      2.00000
     39     -32.3248      2.00000
     40     -32.3222      2.00000
     41     -32.3214      2.00000
     42     -32.3149      2.00000
     43     -32.3047      2.00000
     44     -30.6537      2.00000
     45     -30.6506      2.00000
     46     -30.5454      2.00000
     47     -30.5306      2.00000
     48     -30.5270      2.00000
     49     -30.4876      2.00000
     50     -30.4872      2.00000
     51     -30.4578      2.00000
     52     -30.4470      2.00000
     53     -30.3898      2.00000
     54     -30.3433      2.00000
     55     -30.3385      2.00000
     56     -30.3243      2.00000
     57     -30.3218      2.00000
     58     -30.2895      2.00000
     59     -30.2781      2.00000
     60     -30.2298      2.00000
     61     -30.1839      2.00000
     62     -18.6182      2.00000
     63     -18.5546      2.00000
     64     -18.4778      2.00000
     65     -18.4182      2.00000
     66     -18.3660      2.00000
     67     -18.1789      2.00000
     68     -17.7991      2.00000
     69     -17.6765      2.00000
     70     -17.5529      2.00000
     71     -17.5349      2.00000
     72     -17.4480      2.00000
     73     -17.3910      2.00000
     74     -17.3804      2.00000
     75     -17.3192      2.00000
     76     -17.2983      2.00000
     77     -17.2628      2.00000
     78     -17.2030      2.00000
     79     -17.1265      2.00000
     80     -17.0988      2.00000
     81     -17.0396      2.00000
     82     -16.9224      2.00000
     83     -16.7931      2.00000
     84     -16.6711      2.00000
     85     -16.6657      2.00000
     86     -16.5789      2.00000
     87     -16.3115      2.00000
     88     -16.3080      2.00000
     89     -16.2346      2.00000
     90     -16.1003      2.00000
     91     -16.0571      2.00000
     92     -16.0072      2.00000
     93     -15.9974      2.00000
     94     -15.9689      2.00000
     95     -15.9160      2.00000
     96     -15.9026      2.00000
     97     -15.8622      2.00000
     98     -15.8010      2.00000
     99     -15.6646      2.00000
    100     -15.6377      2.00000
    101     -15.5216      2.00000
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    105     -15.4393      2.00000
    106     -15.4212      2.00000
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    110     -15.2228      2.00000
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    114     -15.1035      2.00000
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    118     -14.4397      2.00000
    119     -14.4192      2.00000
    120     -14.2892      2.00000
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    122     -13.9714      2.00000
    123     -13.9480      2.00000
    124     -13.8450      2.00000
    125     -13.7926      2.00000
    126     -13.7680      2.00000
    127     -13.7320      2.00000
    128     -13.7272      2.00000
    129     -13.7082      2.00000
    130     -13.6937      2.00000
    131     -13.6677      2.00000
    132     -13.5878      2.00000
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    138      -4.5615      2.00000
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    140      -4.4753      2.00000
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    144      -4.3188      2.00000
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    148      -3.9279      2.00000
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    150      -3.4874      2.00000
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    160      -2.8756      2.00000
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    180      -2.1631      2.00000
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    184      -1.9775      2.00000
    185      -1.9457      2.00000
    186      -1.9086      2.00000
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    190      -1.7753      2.00000
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    192      -1.7122      2.00000
    193      -1.6212      2.00000
    194      -1.5989      2.00000
    195      -1.5823      2.00000
    196      -1.5441      2.00000
    197      -1.5092      2.00000
    198      -1.4982      2.00000
    199      -1.4748      2.00000
    200      -1.4403      2.00000
    201      -1.4212      2.00000
    202      -1.4130      2.00000
    203      -1.3372      2.00000
    204      -1.2637      2.00000
    205      -1.2575      2.00000
    206      -1.1987      2.00000
    207      -1.1579      2.00000
    208      -1.1363      2.00000
    209      -1.1115      2.00000
    210      -1.0377      2.00000
    211      -1.0253      2.00000
    212      -0.9921      2.00000
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    214      -0.9419      2.00000
    215      -0.9013      2.00000
    216      -0.8419      2.00000
    217      -0.8313      2.00000
    218      -0.8002      2.00000
    219      -0.7654      2.00000
    220      -0.6788      2.00000
    221      -0.6668      2.00000
    222      -0.6223      2.00000
    223      -0.5892      2.00000
    224      -0.5251      2.00000
    225      -0.4751      2.00000
    226      -0.4097      2.00000
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    228      -0.3593      2.00000
    229      -0.2870      2.00000
    230      -0.2650      2.00000
    231      -0.2448      2.00000
    232      -0.1668      2.00000
    233      -0.1097      2.00000
    234      -0.0723      2.00000
    235      -0.0302      2.00000
    236       0.0326      2.00000
    237       0.0754      2.00000
    238       0.1092      2.00000
    239       0.2101      2.00000
    240       0.2754      2.00000
    241       0.3471      2.00000
    242       0.4662      2.00000
    243       0.5618      2.00000
    244       0.6507      2.00000
    245       0.7366      2.00000
    246       0.8353      2.00000
    247       1.0010      2.00000
    248       1.1401      2.00000
    249       3.0868      2.00000
    250       3.4581      2.00000
    251       3.8751      1.83679
    252       4.1185      0.04061
    253       4.2907      0.00001
    254       4.4759      0.00000
    255       4.6926      0.00000
    256       4.8165      0.00000
    257       4.8740      0.00000
    258       4.8917      0.00000
    259       4.9541      0.00000
    260       4.9944      0.00000
    261       5.0369      0.00000
    262       5.0390      0.00000
    263       5.0469      0.00000
    264       5.0699      0.00000
    265       5.0860      0.00000
    266       5.1182      0.00000
    267       5.1469      0.00000
    268       5.1613      0.00000
    269       5.2040      0.00000
    270       5.2220      0.00000
    271       5.2233      0.00000
    272       5.2797      0.00000
    273       5.3201      0.00000
    274       5.3342      0.00000
    275       5.3502      0.00000
    276       5.3603      0.00000
    277       5.3693      0.00000
    278       5.4321      0.00000
    279       5.4818      0.00000
    280       5.5373      0.00000
    281       5.6454      0.00000
    282       5.6979      0.00000
    283       5.7176      0.00000
    284       5.7925      0.00000
    285       5.8632      0.00000
    286       5.9851      0.00000
    287       6.3502      0.00000
    288       6.5151      0.00000
    289       6.6236      0.00000
    290       6.7982      0.00000
    291       6.8409      0.00000
    292       6.9088      0.00000
    293       7.0341      0.00000
    294       7.0838      0.00000
    295       7.1301      0.00000
    296       7.1347      0.00000
    297       7.2009      0.00000
    298       7.2797      0.00000
    299       7.2846      0.00000
    300       7.4043      0.00000
    301       7.4702      0.00000
    302       7.5431      0.00000
    303       7.6610      0.00000
    304       7.7545      0.00000

 k-point    22 :       0.3750    0.0417    0.0000
  band No.  band energies     occupation 
      1     -57.2650      2.00000
      2     -57.2403      2.00000
      3     -57.2142      2.00000
      4     -57.1943      2.00000
      5     -57.1896      2.00000
      6     -57.1598      2.00000
      7     -55.0372      2.00000
      8     -54.9702      2.00000
      9     -54.8612      2.00000
     10     -54.8503      2.00000
     11     -54.8454      2.00000
     12     -54.7870      2.00000
     13     -34.4703      2.00000
     14     -34.2315      2.00000
     15     -34.2136      2.00000
     16     -34.2062      2.00000
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    301       7.7710      0.00000
    302       7.8085      0.00000
    303       7.8992      0.00000
    304       8.0260      0.00000

 k-point    24 :       0.4583    0.0417    0.0000
  band No.  band energies     occupation 
      1     -57.2648      2.00000
      2     -57.2400      2.00000
      3     -57.2140      2.00000
      4     -57.1941      2.00000
      5     -57.1893      2.00000
      6     -57.1596      2.00000
      7     -55.0366      2.00000
      8     -54.9696      2.00000
      9     -54.8606      2.00000
     10     -54.8497      2.00000
     11     -54.8448      2.00000
     12     -54.7864      2.00000
     13     -34.4680      2.00000
     14     -34.2291      2.00000
     15     -34.2113      2.00000
     16     -34.2034      2.00000
     17     -34.1573      2.00000
     18     -33.9521      2.00000
     19     -33.2680      2.00000
     20     -33.1466      2.00000
     21     -32.6946      2.00000
     22     -32.5605      2.00000
     23     -32.5454      2.00000
     24     -32.5035      2.00000
     25     -32.4976      2.00000
     26     -32.4680      2.00000
     27     -32.4562      2.00000
     28     -32.4474      2.00000
     29     -32.4190      2.00000
     30     -32.4102      2.00000
     31     -32.4019      2.00000
     32     -32.3911      2.00000
     33     -32.3878      2.00000
     34     -32.3707      2.00000
     35     -32.3675      2.00000
     36     -32.3565      2.00000
     37     -32.3450      2.00000
     38     -32.3422      2.00000
     39     -32.3230      2.00000
     40     -32.3218      2.00000
     41     -32.3208      2.00000
     42     -32.3130      2.00000
     43     -32.3091      2.00000
     44     -30.7144      2.00000
     45     -30.7074      2.00000
     46     -30.6063      2.00000
     47     -30.5915      2.00000
     48     -30.5869      2.00000
     49     -30.5485      2.00000
     50     -30.4871      2.00000
     51     -30.4559      2.00000
     52     -30.4450      2.00000
     53     -30.3893      2.00000
     54     -30.3433      2.00000
     55     -30.3366      2.00000
     56     -30.3223      2.00000
     57     -30.3198      2.00000
     58     -30.2887      2.00000
     59     -30.2761      2.00000
     60     -30.2282      2.00000
     61     -30.1824      2.00000
     62     -18.6566      2.00000
     63     -18.5890      2.00000
     64     -18.4862      2.00000
     65     -18.3931      2.00000
     66     -18.3199      2.00000
     67     -18.1528      2.00000
     68     -17.8041      2.00000
     69     -17.6914      2.00000
     70     -17.5684      2.00000
     71     -17.4294      2.00000
     72     -17.3553      2.00000
     73     -17.2603      2.00000
     74     -17.2529      2.00000
     75     -17.1630      2.00000
     76     -17.1321      2.00000
     77     -17.0776      2.00000
     78     -17.0675      2.00000
     79     -16.9907      2.00000
     80     -16.9198      2.00000
     81     -16.9187      2.00000
     82     -16.7704      2.00000
     83     -16.7673      2.00000
     84     -16.7356      2.00000
     85     -16.5336      2.00000
     86     -16.4768      2.00000
     87     -16.3162      2.00000
     88     -16.2954      2.00000
     89     -16.2016      2.00000
     90     -16.0858      2.00000
     91     -16.0452      2.00000
     92     -16.0083      2.00000
     93     -15.9820      2.00000
     94     -15.9631      2.00000
     95     -15.9343      2.00000
     96     -15.8658      2.00000
     97     -15.7890      2.00000
     98     -15.7540      2.00000
     99     -15.7002      2.00000
    100     -15.6278      2.00000
    101     -15.5120      2.00000
    102     -15.4793      2.00000
    103     -15.4708      2.00000
    104     -15.4562      2.00000
    105     -15.4201      2.00000
    106     -15.4038      2.00000
    107     -15.3358      2.00000
    108     -15.2779      2.00000
    109     -15.2083      2.00000
    110     -15.1652      2.00000
    111     -15.1556      2.00000
    112     -15.1196      2.00000
    113     -15.1037      2.00000
    114     -15.0836      2.00000
    115     -14.9382      2.00000
    116     -14.8903      2.00000
    117     -14.5172      2.00000
    118     -14.4269      2.00000
    119     -14.4126      2.00000
    120     -14.2927      2.00000
    121     -14.0709      2.00000
    122     -13.9369      2.00000
    123     -13.8590      2.00000
    124     -13.8538      2.00000
    125     -13.7786      2.00000
    126     -13.7576      2.00000
    127     -13.7328      2.00000
    128     -13.7192      2.00000
    129     -13.6850      2.00000
    130     -13.6622      2.00000
    131     -13.6419      2.00000
    132     -13.5863      2.00000
    133     -13.5053      2.00000
    134     -13.4964      2.00000
    135     -13.4608      2.00000
    136     -13.3955      2.00000
    137     -13.3086      2.00000
    138      -5.2494      2.00000
    139      -5.1512      2.00000
    140      -5.1259      2.00000
    141      -5.1206      2.00000
    142      -5.0800      2.00000
    143      -4.9662      2.00000
    144      -4.8396      2.00000
    145      -4.6438      2.00000
    146      -4.3818      2.00000
    147      -4.3642      2.00000
    148      -4.0310      2.00000
    149      -3.9950      2.00000
    150      -3.6449      2.00000
    151      -3.5476      2.00000
    152      -3.4004      2.00000
    153      -3.3050      2.00000
    154      -3.2681      2.00000
    155      -3.2171      2.00000
    156      -3.1971      2.00000
    157      -3.1496      2.00000
    158      -3.1181      2.00000
    159      -3.1040      2.00000
    160      -3.0840      2.00000
    161      -3.0699      2.00000
    162      -3.0057      2.00000
    163      -2.9709      2.00000
    164      -2.9351      2.00000
    165      -2.9141      2.00000
    166      -2.9119      2.00000
    167      -2.9008      2.00000
    168      -2.8750      2.00000
    169      -2.8087      2.00000
    170      -2.7806      2.00000
    171      -2.7428      2.00000
    172      -2.6902      2.00000
    173      -2.6576      2.00000
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    175      -2.4973      2.00000
    176      -2.4140      2.00000
    177      -2.4017      2.00000
    178      -2.3610      2.00000
    179      -2.3202      2.00000
    180      -2.2904      2.00000
    181      -2.2708      2.00000
    182      -2.1652      2.00000
    183      -2.0766      2.00000
    184      -2.0282      2.00000
    185      -2.0175      2.00000
    186      -1.9668      2.00000
    187      -1.9293      2.00000
    188      -1.9163      2.00000
    189      -1.9001      2.00000
    190      -1.8678      2.00000
    191      -1.8044      2.00000
    192      -1.7338      2.00000
    193      -1.6950      2.00000
    194      -1.6713      2.00000
    195      -1.6152      2.00000
    196      -1.5895      2.00000
    197      -1.5574      2.00000
    198      -1.5408      2.00000
    199      -1.4875      2.00000
    200      -1.4682      2.00000
    201      -1.4247      2.00000
    202      -1.4031      2.00000
    203      -1.3861      2.00000
    204      -1.3611      2.00000
    205      -1.3555      2.00000
    206      -1.3139      2.00000
    207      -1.3035      2.00000
    208      -1.2577      2.00000
    209      -1.2433      2.00000
    210      -1.1573      2.00000
    211      -1.1535      2.00000
    212      -1.1386      2.00000
    213      -1.0670      2.00000
    214      -1.0506      2.00000
    215      -1.0128      2.00000
    216      -0.9815      2.00000
    217      -0.8775      2.00000
    218      -0.8611      2.00000
    219      -0.8459      2.00000
    220      -0.8113      2.00000
    221      -0.6910      2.00000
    222      -0.6831      2.00000
    223      -0.6192      2.00000
    224      -0.5910      2.00000
    225      -0.4953      2.00000
    226      -0.4252      2.00000
    227      -0.4057      2.00000
    228      -0.3939      2.00000
    229      -0.3639      2.00000
    230      -0.3324      2.00000
    231      -0.2557      2.00000
    232      -0.2160      2.00000
    233      -0.1664      2.00000
    234      -0.1176      2.00000
    235      -0.0934      2.00000
    236      -0.0614      2.00000
    237      -0.0323      2.00000
    238       0.0710      2.00000
    239       0.1529      2.00000
    240       0.2164      2.00000
    241       0.3147      2.00000
    242       0.3978      2.00000
    243       0.5655      2.00000
    244       0.5854      2.00000
    245       0.6877      2.00000
    246       0.8870      2.00000
    247       1.1382      2.00000
    248       1.3363      2.00000
    249       3.1712      2.00000
    250       3.5337      2.00000
    251       3.9373      1.39376
    252       4.1608      0.00816
    253       4.3368      0.00000
    254       4.5182      0.00000
    255       4.7308      0.00000
    256       4.9129      0.00000
    257       5.0697      0.00000
    258       5.2340      0.00000
    259       5.4769      0.00000
    260       5.4845      0.00000
    261       5.5308      0.00000
    262       5.5676      0.00000
    263       5.5984      0.00000
    264       5.6148      0.00000
    265       5.6546      0.00000
    266       5.6824      0.00000
    267       5.6853      0.00000
    268       5.7043      0.00000
    269       5.7080      0.00000
    270       5.7119      0.00000
    271       5.7163      0.00000
    272       5.7256      0.00000
    273       5.7282      0.00000
    274       5.7334      0.00000
    275       5.7377      0.00000
    276       5.7462      0.00000
    277       5.7540      0.00000
    278       5.7713      0.00000
    279       5.8376      0.00000
    280       5.8710      0.00000
    281       5.9751      0.00000
    282       6.0248      0.00000
    283       6.1468      0.00000
    284       6.1804      0.00000
    285       6.2835      0.00000
    286       6.3278      0.00000
    287       6.3754      0.00000
    288       6.4515      0.00000
    289       6.6336      0.00000
    290       6.8449      0.00000
    291       7.0292      0.00000
    292       7.1764      0.00000
    293       7.2723      0.00000
    294       7.3265      0.00000
    295       7.3559      0.00000
    296       7.5023      0.00000
    297       7.6265      0.00000
    298       7.7865      0.00000
    299       7.8016      0.00000
    300       7.8299      0.00000
    301       7.8378      0.00000
    302       7.8651      0.00000
    303       7.9897      0.00000
    304       8.0371      0.00000

 k-point    25 :       0.5000    0.0417    0.0000
  band No.  band energies     occupation 
      1     -57.2647      2.00000
      2     -57.2400      2.00000
      3     -57.2139      2.00000
      4     -57.1941      2.00000
      5     -57.1893      2.00000
      6     -57.1596      2.00000
      7     -55.0365      2.00000
      8     -54.9695      2.00000
      9     -54.8605      2.00000
     10     -54.8496      2.00000
     11     -54.8447      2.00000
     12     -54.7863      2.00000
     13     -34.4677      2.00000
     14     -34.2287      2.00000
     15     -34.2109      2.00000
     16     -34.2031      2.00000
     17     -34.1569      2.00000
     18     -33.9518      2.00000
     19     -33.2677      2.00000
     20     -33.1462      2.00000
     21     -32.6944      2.00000
     22     -32.5606      2.00000
     23     -32.5459      2.00000
     24     -32.5026      2.00000
     25     -32.4991      2.00000
     26     -32.4689      2.00000
     27     -32.4518      2.00000
     28     -32.4511      2.00000
     29     -32.4155      2.00000
     30     -32.4153      2.00000
     31     -32.4018      2.00000
     32     -32.3925      2.00000
     33     -32.3871      2.00000
     34     -32.3724      2.00000
     35     -32.3675      2.00000
     36     -32.3558      2.00000
     37     -32.3462      2.00000
     38     -32.3424      2.00000
     39     -32.3228      2.00000
     40     -32.3218      2.00000
     41     -32.3208      2.00000
     42     -32.3124      2.00000
     43     -32.3099      2.00000
     44     -30.7188      2.00000
     45     -30.7115      2.00000
     46     -30.6107      2.00000
     47     -30.5960      2.00000
     48     -30.5913      2.00000
     49     -30.5530      2.00000
     50     -30.4870      2.00000
     51     -30.4558      2.00000
     52     -30.4448      2.00000
     53     -30.3892      2.00000
     54     -30.3433      2.00000
     55     -30.3364      2.00000
     56     -30.3221      2.00000
     57     -30.3197      2.00000
     58     -30.2886      2.00000
     59     -30.2759      2.00000
     60     -30.2281      2.00000
     61     -30.1822      2.00000
     62     -18.6603      2.00000
     63     -18.5917      2.00000
     64     -18.4873      2.00000
     65     -18.3921      2.00000
     66     -18.3166      2.00000
     67     -18.1508      2.00000
     68     -17.8045      2.00000
     69     -17.6925      2.00000
     70     -17.5702      2.00000
     71     -17.4324      2.00000
     72     -17.3595      2.00000
     73     -17.2570      2.00000
     74     -17.2392      2.00000
     75     -17.1418      2.00000
     76     -17.1342      2.00000
     77     -17.0698      2.00000
     78     -17.0546      2.00000
     79     -16.9659      2.00000
     80     -16.9192      2.00000
     81     -16.8934      2.00000
     82     -16.7738      2.00000
     83     -16.7446      2.00000
     84     -16.7329      2.00000
     85     -16.5263      2.00000
     86     -16.4615      2.00000
     87     -16.3199      2.00000
     88     -16.2942      2.00000
     89     -16.1963      2.00000
     90     -16.0837      2.00000
     91     -16.0446      2.00000
     92     -16.0140      2.00000
     93     -15.9716      2.00000
     94     -15.9572      2.00000
     95     -15.9484      2.00000
     96     -15.8607      2.00000
     97     -15.7875      2.00000
     98     -15.7450      2.00000
     99     -15.7026      2.00000
    100     -15.6271      2.00000
    101     -15.5112      2.00000
    102     -15.4785      2.00000
    103     -15.4699      2.00000
    104     -15.4552      2.00000
    105     -15.4185      2.00000
    106     -15.4020      2.00000
    107     -15.3331      2.00000
    108     -15.2756      2.00000
    109     -15.2072      2.00000
    110     -15.1610      2.00000
    111     -15.1513      2.00000
    112     -15.1140      2.00000
    113     -15.1007      2.00000
    114     -15.0801      2.00000
    115     -14.9308      2.00000
    116     -14.8851      2.00000
    117     -14.5180      2.00000
    118     -14.4259      2.00000
    119     -14.4122      2.00000
    120     -14.2927      2.00000
    121     -14.0652      2.00000
    122     -13.9361      2.00000
    123     -13.8546      2.00000
    124     -13.8508      2.00000
    125     -13.7776      2.00000
    126     -13.7569      2.00000
    127     -13.7333      2.00000
    128     -13.7188      2.00000
    129     -13.6843      2.00000
    130     -13.6607      2.00000
    131     -13.6378      2.00000
    132     -13.5867      2.00000
    133     -13.5034      2.00000
    134     -13.4949      2.00000
    135     -13.4582      2.00000
    136     -13.3909      2.00000
    137     -13.3023      2.00000
    138      -5.3052      2.00000
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    140      -5.1816      2.00000
    141      -5.1764      2.00000
    142      -5.1355      2.00000
    143      -5.0181      2.00000
    144      -4.8604      2.00000
    145      -4.6645      2.00000
    146      -4.4012      2.00000
    147      -4.3668      2.00000
    148      -4.0484      2.00000
    149      -3.9972      2.00000
    150      -3.6603      2.00000
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    152      -3.4131      2.00000
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    167      -2.9079      2.00000
    168      -2.9022      2.00000
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    180      -2.2950      2.00000
    181      -2.2835      2.00000
    182      -2.1717      2.00000
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    184      -2.0313      2.00000
    185      -2.0268      2.00000
    186      -1.9650      2.00000
    187      -1.9310      2.00000
    188      -1.9148      2.00000
    189      -1.9108      2.00000
    190      -1.8673      2.00000
    191      -1.8106      2.00000
    192      -1.7360      2.00000
    193      -1.7052      2.00000
    194      -1.6774      2.00000
    195      -1.6166      2.00000
    196      -1.5900      2.00000
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    198      -1.5477      2.00000
    199      -1.4884      2.00000
    200      -1.4629      2.00000
    201      -1.4198      2.00000
    202      -1.4001      2.00000
    203      -1.3854      2.00000
    204      -1.3795      2.00000
    205      -1.3631      2.00000
    206      -1.3333      2.00000
    207      -1.3064      2.00000
    208      -1.2779      2.00000
    209      -1.2460      2.00000
    210      -1.1755      2.00000
    211      -1.1574      2.00000
    212      -1.1564      2.00000
    213      -1.0690      2.00000
    214      -1.0639      2.00000
    215      -1.0144      2.00000
    216      -0.9850      2.00000
    217      -0.8806      2.00000
    218      -0.8670      2.00000
    219      -0.8509      2.00000
    220      -0.8192      2.00000
    221      -0.7008      2.00000
    222      -0.6869      2.00000
    223      -0.6217      2.00000
    224      -0.5911      2.00000
    225      -0.4973      2.00000
    226      -0.4285      2.00000
    227      -0.4125      2.00000
    228      -0.3962      2.00000
    229      -0.3663      2.00000
    230      -0.3269      2.00000
    231      -0.2461      2.00000
    232      -0.2331      2.00000
    233      -0.1715      2.00000
    234      -0.1183      2.00000
    235      -0.0999      2.00000
    236      -0.0722      2.00000
    237      -0.0293      2.00000
    238       0.0685      2.00000
    239       0.1495      2.00000
    240       0.2119      2.00000
    241       0.3119      2.00000
    242       0.3934      2.00000
    243       0.5712      2.00000
    244       0.5758      2.00000
    245       0.6826      2.00000
    246       0.8903      2.00000
    247       1.1468      2.00000
    248       1.3486      2.00000
    249       3.1776      2.00000
    250       3.5394      2.00000
    251       3.9419      1.34733
    252       4.1639      0.00715
    253       4.3402      0.00000
    254       4.5213      0.00000
    255       4.7335      0.00000
    256       4.9152      0.00000
    257       5.0715      0.00000
    258       5.2356      0.00000
    259       5.4862      0.00000
    260       5.5450      0.00000
    261       5.5580      0.00000
    262       5.6230      0.00000
    263       5.6285      0.00000
    264       5.6436      0.00000
    265       5.6822      0.00000
    266       5.7052      0.00000
    267       5.7344      0.00000
    268       5.7407      0.00000
    269       5.7435      0.00000
    270       5.7440      0.00000
    271       5.7582      0.00000
    272       5.7610      0.00000
    273       5.7658      0.00000
    274       5.7733      0.00000
    275       5.7750      0.00000
    276       5.7769      0.00000
    277       5.8012      0.00000
    278       5.8392      0.00000
    279       5.8717      0.00000
    280       5.9504      0.00000
    281       6.0183      0.00000
    282       6.0853      0.00000
    283       6.1866      0.00000
    284       6.1944      0.00000
    285       6.2268      0.00000
    286       6.3321      0.00000
    287       6.3365      0.00000
    288       6.5534      0.00000
    289       6.6650      0.00000
    290       6.7866      0.00000
    291       7.0075      0.00000
    292       7.1704      0.00000
    293       7.2704      0.00000
    294       7.3299      0.00000
    295       7.3334      0.00000
    296       7.6677      0.00000
    297       7.8007      0.00000
    298       7.8333      0.00000
    299       7.8461      0.00000
    300       7.8586      0.00000
    301       7.8799      0.00000
    302       7.8845      0.00000
    303       8.0499      0.00000
    304       8.0564      0.00000

 k-point    26 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -57.2663      2.00000
      2     -57.2415      2.00000
      3     -57.2154      2.00000
      4     -57.1956      2.00000
      5     -57.1908      2.00000
      6     -57.1612      2.00000
      7     -55.0406      2.00000
      8     -54.9738      2.00000
      9     -54.8648      2.00000
     10     -54.8539      2.00000
     11     -54.8490      2.00000
     12     -54.7906      2.00000
     13     -34.4832      2.00000
     14     -34.2455      2.00000
     15     -34.2270      2.00000
     16     -34.2219      2.00000
     17     -34.1744      2.00000
     18     -33.9694      2.00000
     19     -33.2818      2.00000
     20     -33.1633      2.00000
     21     -32.7125      2.00000
     22     -32.5760      2.00000
     23     -32.5491      2.00000
     24     -32.5149      2.00000
     25     -32.4746      2.00000
     26     -32.4738      2.00000
     27     -32.4163      2.00000
     28     -32.4087      2.00000
     29     -32.4057      2.00000
     30     -32.3742      2.00000
     31     -32.3741      2.00000
     32     -32.3624      2.00000
     33     -32.3490      2.00000
     34     -32.3489      2.00000
     35     -32.3391      2.00000
     36     -32.3311      2.00000
     37     -32.3295      2.00000
     38     -32.3287      2.00000
     39     -32.3275      2.00000
     40     -32.3244      2.00000
     41     -32.3205      2.00000
     42     -32.3119      2.00000
     43     -32.3008      2.00000
     44     -30.4897      2.00000
     45     -30.4765      2.00000
     46     -30.4759      2.00000
     47     -30.4672      2.00000
     48     -30.4669      2.00000
     49     -30.3912      2.00000
     50     -30.3586      2.00000
     51     -30.3584      2.00000
     52     -30.3443      2.00000
     53     -30.3439      2.00000
     54     -30.3436      2.00000
     55     -30.3417      2.00000
     56     -30.3416      2.00000
     57     -30.2983      2.00000
     58     -30.2982      2.00000
     59     -30.2917      2.00000
     60     -30.2342      2.00000
     61     -30.1882      2.00000
     62     -18.7673      2.00000
     63     -18.6749      2.00000
     64     -18.6007      2.00000
     65     -18.5347      2.00000
     66     -18.4838      2.00000
     67     -18.2926      2.00000
     68     -18.2045      2.00000
     69     -18.0961      2.00000
     70     -18.0817      2.00000
     71     -18.0650      2.00000
     72     -18.0050      2.00000
     73     -17.8163      2.00000
     74     -17.7216      2.00000
     75     -17.5713      2.00000
     76     -17.4364      2.00000
     77     -17.3450      2.00000
     78     -17.3130      2.00000
     79     -17.1563      2.00000
     80     -17.1084      2.00000
     81     -17.0209      2.00000
     82     -17.0025      2.00000
     83     -16.9786      2.00000
     84     -16.9468      2.00000
     85     -16.5356      2.00000
     86     -16.3731      2.00000
     87     -16.3083      2.00000
     88     -16.2612      2.00000
     89     -16.2016      2.00000
     90     -16.1179      2.00000
     91     -16.0714      2.00000
     92     -16.0280      2.00000
     93     -16.0131      2.00000
     94     -16.0112      2.00000
     95     -15.9738      2.00000
     96     -15.9200      2.00000
     97     -15.7977      2.00000
     98     -15.7966      2.00000
     99     -15.6717      2.00000
    100     -15.5382      2.00000
    101     -15.5296      2.00000
    102     -15.5124      2.00000
    103     -15.5105      2.00000
    104     -15.4905      2.00000
    105     -15.4656      2.00000
    106     -15.4622      2.00000
    107     -15.4435      2.00000
    108     -15.4301      2.00000
    109     -15.4280      2.00000
    110     -15.3988      2.00000
    111     -15.3838      2.00000
    112     -15.3051      2.00000
    113     -15.2626      2.00000
    114     -15.2297      2.00000
    115     -15.1837      2.00000
    116     -15.0720      2.00000
    117     -14.4811      2.00000
    118     -14.4454      2.00000
    119     -14.4409      2.00000
    120     -14.3958      2.00000
    121     -14.3658      2.00000
    122     -14.2397      2.00000
    123     -13.9829      2.00000
    124     -13.9268      2.00000
    125     -13.8281      2.00000
    126     -13.8234      2.00000
    127     -13.8023      2.00000
    128     -13.7783      2.00000
    129     -13.7545      2.00000
    130     -13.7452      2.00000
    131     -13.7250      2.00000
    132     -13.7191      2.00000
    133     -13.6899      2.00000
    134     -13.6711      2.00000
    135     -13.5929      2.00000
    136     -13.4711      2.00000
    137     -13.3494      2.00000
    138      -4.3861      2.00000
    139      -4.0317      2.00000
    140      -3.6061      2.00000
    141      -3.2348      2.00000
    142      -3.1984      2.00000
    143      -3.0749      2.00000
    144      -2.9406      2.00000
    145      -2.8631      2.00000
    146      -2.8390      2.00000
    147      -2.8231      2.00000
    148      -2.7840      2.00000
    149      -2.7272      2.00000
    150      -2.6857      2.00000
    151      -2.6785      2.00000
    152      -2.6403      2.00000
    153      -2.6001      2.00000
    154      -2.5852      2.00000
    155      -2.5547      2.00000
    156      -2.5425      2.00000
    157      -2.4740      2.00000
    158      -2.4559      2.00000
    159      -2.4444      2.00000
    160      -2.4093      2.00000
    161      -2.3906      2.00000
    162      -2.3822      2.00000
    163      -2.2797      2.00000
    164      -2.2734      2.00000
    165      -2.1570      2.00000
    166      -2.1276      2.00000
    167      -2.0163      2.00000
    168      -2.0015      2.00000
    169      -1.9021      2.00000
    170      -1.8893      2.00000
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    177      -1.7021      2.00000
    178      -1.6575      2.00000
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    180      -1.6418      2.00000
    181      -1.6146      2.00000
    182      -1.5996      2.00000
    183      -1.5654      2.00000
    184      -1.5629      2.00000
    185      -1.5252      2.00000
    186      -1.5049      2.00000
    187      -1.4828      2.00000
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    189      -1.4581      2.00000
    190      -1.4476      2.00000
    191      -1.4229      2.00000
    192      -1.4188      2.00000
    193      -1.4065      2.00000
    194      -1.3520      2.00000
    195      -1.3100      2.00000
    196      -1.2811      2.00000
    197      -1.2646      2.00000
    198      -1.2378      2.00000
    199      -1.1937      2.00000
    200      -1.1794      2.00000
    201      -1.1252      2.00000
    202      -1.1233      2.00000
    203      -1.1116      2.00000
    204      -1.0705      2.00000
    205      -1.0516      2.00000
    206      -1.0219      2.00000
    207      -0.9974      2.00000
    208      -0.9803      2.00000
    209      -0.9640      2.00000
    210      -0.9451      2.00000
    211      -0.9344      2.00000
    212      -0.8205      2.00000
    213      -0.8118      2.00000
    214      -0.7530      2.00000
    215      -0.7463      2.00000
    216      -0.6804      2.00000
    217      -0.5907      2.00000
    218      -0.5311      2.00000
    219      -0.4586      2.00000
    220      -0.3985      2.00000
    221      -0.3954      2.00000
    222      -0.3709      2.00000
    223      -0.2266      2.00000
    224      -0.1905      2.00000
    225      -0.1665      2.00000
    226      -0.1198      2.00000
    227      -0.0798      2.00000
    228      -0.0518      2.00000
    229       0.0153      2.00000
    230       0.0785      2.00000
    231       0.1280      2.00000
    232       0.1495      2.00000
    233       0.1619      2.00000
    234       0.2466      2.00000
    235       0.2935      2.00000
    236       0.3212      2.00000
    237       0.3435      2.00000
    238       0.4084      2.00000
    239       0.4927      2.00000
    240       0.5534      2.00000
    241       0.5799      2.00000
    242       0.5964      2.00000
    243       0.6304      2.00000
    244       0.6838      2.00000
    245       0.7555      2.00000
    246       0.7787      2.00000
    247       0.8903      2.00000
    248       0.9524      2.00000
    249       2.9847      2.00000
    250       3.0371      2.00000
    251       3.0908      2.00000
    252       3.1821      2.00000
    253       3.2469      2.00000
    254       3.2988      2.00000
    255       3.3486      2.00000
    256       3.3806      2.00000
    257       3.3856      2.00000
    258       3.4066      2.00000
    259       3.7852      1.99233
    260       3.7969      1.98761
    261       3.9546      1.21318
    262       4.0119      0.58931
    263       4.0430      0.32718
    264       4.0751      0.15159
    265       4.0969      0.08151
    266       4.1248      0.03261
    267       4.1666      0.00638
    268       4.2085      0.00090
    269       4.2342      0.00023
    270       4.2386      0.00018
    271       4.2609      0.00005
    272       4.4181      0.00000
    273       4.4237      0.00000
    274       4.6304      0.00000
    275       4.6397      0.00000
    276       4.8021      0.00000
    277       4.8251      0.00000
    278       4.8609      0.00000
    279       5.0023      0.00000
    280       5.0132      0.00000
    281       5.1767      0.00000
    282       5.1885      0.00000
    283       5.4411      0.00000
    284       5.4525      0.00000
    285       5.5563      0.00000
    286       5.6806      0.00000
    287       5.6849      0.00000
    288       5.7223      0.00000
    289       5.9105      0.00000
    290       5.9507      0.00000
    291       6.0769      0.00000
    292       6.1702      0.00000
    293       6.2886      0.00000
    294       6.3947      0.00000
    295       6.4277      0.00000
    296       6.4460      0.00000
    297       6.5099      0.00000
    298       6.5308      0.00000
    299       6.5499      0.00000
    300       6.5680      0.00000
    301       6.5785      0.00000
    302       6.5857      0.00000
    303       6.5877      0.00000
    304       6.6579      0.00000

 k-point    27 :       0.1250    0.0833    0.0000
  band No.  band energies     occupation 
      1     -57.2661      2.00000
      2     -57.2414      2.00000
      3     -57.2153      2.00000
      4     -57.1954      2.00000
      5     -57.1907      2.00000
      6     -57.1610      2.00000
      7     -55.0402      2.00000
      8     -54.9734      2.00000
      9     -54.8644      2.00000
     10     -54.8535      2.00000
     11     -54.8486      2.00000
     12     -54.7902      2.00000
     13     -34.4818      2.00000
     14     -34.2440      2.00000
     15     -34.2256      2.00000
     16     -34.2202      2.00000
     17     -34.1728      2.00000
     18     -33.9678      2.00000
     19     -33.2804      2.00000
     20     -33.1616      2.00000
     21     -32.7104      2.00000
     22     -32.5735      2.00000
     23     -32.5467      2.00000
     24     -32.5128      2.00000
     25     -32.4760      2.00000
     26     -32.4754      2.00000
     27     -32.4194      2.00000
     28     -32.4125      2.00000
     29     -32.4065      2.00000
     30     -32.3796      2.00000
     31     -32.3746      2.00000
     32     -32.3640      2.00000
     33     -32.3538      2.00000
     34     -32.3495      2.00000
     35     -32.3422      2.00000
     36     -32.3361      2.00000
     37     -32.3322      2.00000
     38     -32.3305      2.00000
     39     -32.3291      2.00000
     40     -32.3250      2.00000
     41     -32.3202      2.00000
     42     -32.3113      2.00000
     43     -32.3008      2.00000
     44     -30.4978      2.00000
     45     -30.4894      2.00000
     46     -30.4887      2.00000
     47     -30.4756      2.00000
     48     -30.4664      2.00000
     49     -30.3910      2.00000
     50     -30.3809      2.00000
     51     -30.3663      2.00000
     52     -30.3640      2.00000
     53     -30.3578      2.00000
     54     -30.3435      2.00000
     55     -30.3434      2.00000
     56     -30.3410      2.00000
     57     -30.3209      2.00000
     58     -30.2976      2.00000
     59     -30.2914      2.00000
     60     -30.2337      2.00000
     61     -30.1876      2.00000
     62     -18.7104      2.00000
     63     -18.6158      2.00000
     64     -18.5486      2.00000
     65     -18.4935      2.00000
     66     -18.4442      2.00000
     67     -18.2496      2.00000
     68     -18.1569      2.00000
     69     -18.0469      2.00000
     70     -18.0328      2.00000
     71     -18.0159      2.00000
     72     -17.9555      2.00000
     73     -17.7687      2.00000
     74     -17.7272      2.00000
     75     -17.5832      2.00000
     76     -17.4414      2.00000
     77     -17.3382      2.00000
     78     -17.2792      2.00000
     79     -17.1731      2.00000
     80     -17.0850      2.00000
     81     -17.0292      2.00000
     82     -16.9898      2.00000
     83     -16.9499      2.00000
     84     -16.9313      2.00000
     85     -16.5486      2.00000
     86     -16.3708      2.00000
     87     -16.3267      2.00000
     88     -16.3085      2.00000
     89     -16.2079      2.00000
     90     -16.1129      2.00000
     91     -16.0761      2.00000
     92     -16.0234      2.00000
     93     -16.0212      2.00000
     94     -16.0026      2.00000
     95     -15.9668      2.00000
     96     -15.9339      2.00000
     97     -15.8199      2.00000
     98     -15.7995      2.00000
     99     -15.6735      2.00000
    100     -15.5369      2.00000
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    105     -15.4692      2.00000
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    120     -14.3685      2.00000
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    125     -13.8281      2.00000
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    128     -13.7640      2.00000
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    140      -3.6256      2.00000
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    184      -1.5892      2.00000
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    187      -1.4991      2.00000
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    200      -1.2759      2.00000
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    204      -1.1863      2.00000
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    206      -1.1316      2.00000
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    210      -1.0294      2.00000
    211      -0.9823      2.00000
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    220      -0.4497      2.00000
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    222      -0.3533      2.00000
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    224      -0.2432      2.00000
    225      -0.1975      2.00000
    226      -0.1763      2.00000
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    228      -0.0379      2.00000
    229       0.0336      2.00000
    230       0.0600      2.00000
    231       0.1241      2.00000
    232       0.1470      2.00000
    233       0.2073      2.00000
    234       0.2113      2.00000
    235       0.2736      2.00000
    236       0.2768      2.00000
    237       0.3025      2.00000
    238       0.3359      2.00000
    239       0.3930      2.00000
    240       0.4589      2.00000
    241       0.5097      2.00000
    242       0.5233      2.00000
    243       0.5449      2.00000
    244       0.6175      2.00000
    245       0.6837      2.00000
    246       0.7159      2.00000
    247       0.8234      2.00000
    248       0.9291      2.00000
    249       3.0290      2.00000
    250       3.2438      2.00000
    251       3.3024      2.00000
    252       3.3636      2.00000
    253       3.4161      2.00000
    254       3.4697      2.00000
    255       3.5180      2.00000
    256       3.5487      2.00000
    257       3.5704      2.00000
    258       3.6123      2.00000
    259       3.8165      1.97376
    260       3.9087      1.64229
    261       4.0405      0.34478
    262       4.0963      0.08303
    263       4.1526      0.01140
    264       4.1915      0.00207
    265       4.2113      0.00078
    266       4.2527      0.00008
    267       4.2743      0.00002
    268       4.3107      0.00000
    269       4.3382      0.00000
    270       4.3529      0.00000
    271       4.4029      0.00000
    272       4.4395      0.00000
    273       4.5032      0.00000
    274       4.6500      0.00000
    275       4.6956      0.00000
    276       4.8386      0.00000
    277       4.8622      0.00000
    278       4.9259      0.00000
    279       5.0178      0.00000
    280       5.0561      0.00000
    281       5.1896      0.00000
    282       5.2172      0.00000
    283       5.4496      0.00000
    284       5.4671      0.00000
    285       5.6409      0.00000
    286       5.6869      0.00000
    287       5.6967      0.00000
    288       5.8687      0.00000
    289       5.9956      0.00000
    290       6.0938      0.00000
    291       6.1770      0.00000
    292       6.3118      0.00000
    293       6.4253      0.00000
    294       6.4562      0.00000
    295       6.5300      0.00000
    296       6.5427      0.00000
    297       6.6700      0.00000
    298       6.6921      0.00000
    299       6.6978      0.00000
    300       6.7213      0.00000
    301       6.7447      0.00000
    302       6.7592      0.00000
    303       6.7853      0.00000
    304       6.7901      0.00000

 k-point    28 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -57.2659      2.00000
      2     -57.2412      2.00000
      3     -57.2151      2.00000
      4     -57.1952      2.00000
      5     -57.1905      2.00000
      6     -57.1608      2.00000
      7     -55.0397      2.00000
      8     -54.9729      2.00000
      9     -54.8639      2.00000
     10     -54.8530      2.00000
     11     -54.8481      2.00000
     12     -54.7897      2.00000
     13     -34.4800      2.00000
     14     -34.2420      2.00000
     15     -34.2237      2.00000
     16     -34.2181      2.00000
     17     -34.1708      2.00000
     18     -33.9657      2.00000
     19     -33.2787      2.00000
     20     -33.1595      2.00000
     21     -32.7076      2.00000
     22     -32.5704      2.00000
     23     -32.5440      2.00000
     24     -32.5101      2.00000
     25     -32.4777      2.00000
     26     -32.4775      2.00000
     27     -32.4245      2.00000
     28     -32.4171      2.00000
     29     -32.4067      2.00000
     30     -32.3861      2.00000
     31     -32.3754      2.00000
     32     -32.3668      2.00000
     33     -32.3592      2.00000
     34     -32.3508      2.00000
     35     -32.3470      2.00000
     36     -32.3432      2.00000
     37     -32.3349      2.00000
     38     -32.3314      2.00000
     39     -32.3298      2.00000
     40     -32.3256      2.00000
     41     -32.3204      2.00000
     42     -32.3115      2.00000
     43     -32.3009      2.00000
     44     -30.5243      2.00000
     45     -30.5183      2.00000
     46     -30.4887      2.00000
     47     -30.4748      2.00000
     48     -30.4655      2.00000
     49     -30.4097      2.00000
     50     -30.3950      2.00000
     51     -30.3928      2.00000
     52     -30.3907      2.00000
     53     -30.3570      2.00000
     54     -30.3502      2.00000
     55     -30.3433      2.00000
     56     -30.3426      2.00000
     57     -30.3401      2.00000
     58     -30.2967      2.00000
     59     -30.2910      2.00000
     60     -30.2329      2.00000
     61     -30.1869      2.00000
     62     -18.6486      2.00000
     63     -18.5488      2.00000
     64     -18.4960      2.00000
     65     -18.4631      2.00000
     66     -18.4078      2.00000
     67     -18.2095      2.00000
     68     -18.0790      2.00000
     69     -17.9632      2.00000
     70     -17.9547      2.00000
     71     -17.9379      2.00000
     72     -17.8756      2.00000
     73     -17.7300      2.00000
     74     -17.6899      2.00000
     75     -17.5954      2.00000
     76     -17.4539      2.00000
     77     -17.3288      2.00000
     78     -17.2369      2.00000
     79     -17.1934      2.00000
     80     -17.0679      2.00000
     81     -17.0510      2.00000
     82     -16.9574      2.00000
     83     -16.9141      2.00000
     84     -16.9040      2.00000
     85     -16.5640      2.00000
     86     -16.4001      2.00000
     87     -16.3642      2.00000
     88     -16.3093      2.00000
     89     -16.2157      2.00000
     90     -16.1038      2.00000
     91     -16.0823      2.00000
     92     -16.0253      2.00000
     93     -16.0133      2.00000
     94     -15.9936      2.00000
     95     -15.9693      2.00000
     96     -15.9352      2.00000
     97     -15.8464      2.00000
     98     -15.8027      2.00000
     99     -15.6714      2.00000
    100     -15.5358      2.00000
    101     -15.5301      2.00000
    102     -15.5206      2.00000
    103     -15.5152      2.00000
    104     -15.5072      2.00000
    105     -15.4647      2.00000
    106     -15.4617      2.00000
    107     -15.3989      2.00000
    108     -15.3845      2.00000
    109     -15.3436      2.00000
    110     -15.3298      2.00000
    111     -15.3203      2.00000
    112     -15.2873      2.00000
    113     -15.2611      2.00000
    114     -15.2433      2.00000
    115     -15.1143      2.00000
    116     -15.0895      2.00000
    117     -14.4805      2.00000
    118     -14.4515      2.00000
    119     -14.4378      2.00000
    120     -14.3371      2.00000
    121     -14.2482      2.00000
    122     -14.2416      2.00000
    123     -13.9772      2.00000
    124     -13.8701      2.00000
    125     -13.8307      2.00000
    126     -13.8149      2.00000
    127     -13.7982      2.00000
    128     -13.7564      2.00000
    129     -13.7446      2.00000
    130     -13.7231      2.00000
    131     -13.7101      2.00000
    132     -13.6652      2.00000
    133     -13.6463      2.00000
    134     -13.6339      2.00000
    135     -13.5643      2.00000
    136     -13.4833      2.00000
    137     -13.3864      2.00000
    138      -4.3949      2.00000
    139      -4.0492      2.00000
    140      -3.6992      2.00000
    141      -3.6484      2.00000
    142      -3.5100      2.00000
    143      -3.3727      2.00000
    144      -3.1860      2.00000
    145      -3.0912      2.00000
    146      -3.0643      2.00000
    147      -2.9715      2.00000
    148      -2.9595      2.00000
    149      -2.9414      2.00000
    150      -2.8862      2.00000
    151      -2.8699      2.00000
    152      -2.8331      2.00000
    153      -2.8137      2.00000
    154      -2.7516      2.00000
    155      -2.7336      2.00000
    156      -2.7198      2.00000
    157      -2.6854      2.00000
    158      -2.6484      2.00000
    159      -2.6224      2.00000
    160      -2.5925      2.00000
    161      -2.5728      2.00000
    162      -2.5529      2.00000
    163      -2.4912      2.00000
    164      -2.4350      2.00000
    165      -2.3579      2.00000
    166      -2.2666      2.00000
    167      -2.2281      2.00000
    168      -2.1690      2.00000
    169      -2.1106      2.00000
    170      -2.0926      2.00000
    171      -2.0486      2.00000
    172      -2.0294      2.00000
    173      -1.9982      2.00000
    174      -1.9393      2.00000
    175      -1.8860      2.00000
    176      -1.8504      2.00000
    177      -1.8172      2.00000
    178      -1.8057      2.00000
    179      -1.8010      2.00000
    180      -1.7337      2.00000
    181      -1.7306      2.00000
    182      -1.7057      2.00000
    183      -1.6797      2.00000
    184      -1.6643      2.00000
    185      -1.6499      2.00000
    186      -1.6121      2.00000
    187      -1.6079      2.00000
    188      -1.5446      2.00000
    189      -1.5264      2.00000
    190      -1.5173      2.00000
    191      -1.5013      2.00000
    192      -1.4880      2.00000
    193      -1.4558      2.00000
    194      -1.4545      2.00000
    195      -1.4417      2.00000
    196      -1.4253      2.00000
    197      -1.4008      2.00000
    198      -1.3802      2.00000
    199      -1.3144      2.00000
    200      -1.3089      2.00000
    201      -1.2561      2.00000
    202      -1.2521      2.00000
    203      -1.2254      2.00000
    204      -1.2179      2.00000
    205      -1.1890      2.00000
    206      -1.1809      2.00000
    207      -1.1417      2.00000
    208      -1.1010      2.00000
    209      -1.0904      2.00000
    210      -1.0389      2.00000
    211      -1.0226      2.00000
    212      -0.9598      2.00000
    213      -0.9111      2.00000
    214      -0.8888      2.00000
    215      -0.8454      2.00000
    216      -0.7856      2.00000
    217      -0.6748      2.00000
    218      -0.5821      2.00000
    219      -0.5542      2.00000
    220      -0.4820      2.00000
    221      -0.4295      2.00000
    222      -0.4050      2.00000
    223      -0.3923      2.00000
    224      -0.3645      2.00000
    225      -0.2808      2.00000
    226      -0.2119      2.00000
    227      -0.1506      2.00000
    228      -0.1320      2.00000
    229      -0.0426      2.00000
    230      -0.0034      2.00000
    231       0.0495      2.00000
    232       0.1301      2.00000
    233       0.1485      2.00000
    234       0.1987      2.00000
    235       0.2152      2.00000
    236       0.2699      2.00000
    237       0.3224      2.00000
    238       0.3462      2.00000
    239       0.3950      2.00000
    240       0.4267      2.00000
    241       0.4668      2.00000
    242       0.4737      2.00000
    243       0.5374      2.00000
    244       0.5446      2.00000
    245       0.6415      2.00000
    246       0.6518      2.00000
    247       0.7663      2.00000
    248       0.9014      2.00000
    249       3.0626      2.00000
    250       3.4122      2.00000
    251       3.5333      2.00000
    252       3.5803      2.00000
    253       3.6782      1.99997
    254       3.7310      1.99940
    255       3.7642      1.99695
    256       3.7897      1.99075
    257       3.8283      1.96020
    258       3.8558      1.90465
    259       3.9008      1.69777
    260       4.0735      0.15815
    261       4.1085      0.05664
    262       4.1780      0.00386
    263       4.2594      0.00005
    264       4.3432      0.00000
    265       4.3758      0.00000
    266       4.3832      0.00000
    267       4.4307      0.00000
    268       4.4735      0.00000
    269       4.4858      0.00000
    270       4.5069      0.00000
    271       4.5351      0.00000
    272       4.5827      0.00000
    273       4.6241      0.00000
    274       4.6736      0.00000
    275       4.7900      0.00000
    276       4.8596      0.00000
    277       4.9444      0.00000
    278       5.0184      0.00000
    279       5.0407      0.00000
    280       5.1320      0.00000
    281       5.2038      0.00000
    282       5.2743      0.00000
    283       5.4600      0.00000
    284       5.5001      0.00000
    285       5.6927      0.00000
    286       5.7220      0.00000
    287       5.7617      0.00000
    288       6.0636      0.00000
    289       6.1139      0.00000
    290       6.2843      0.00000
    291       6.3128      0.00000
    292       6.4660      0.00000
    293       6.4940      0.00000
    294       6.6067      0.00000
    295       6.6611      0.00000
    296       6.7088      0.00000
    297       6.7426      0.00000
    298       6.8318      0.00000
    299       6.8595      0.00000
    300       6.8859      0.00000
    301       6.9169      0.00000
    302       6.9418      0.00000
    303       6.9519      0.00000
    304       6.9919      0.00000

 k-point    29 :       0.2083    0.0833    0.0000
  band No.  band energies     occupation 
      1     -57.2657      2.00000
      2     -57.2410      2.00000
      3     -57.2149      2.00000
      4     -57.1950      2.00000
      5     -57.1903      2.00000
      6     -57.1606      2.00000
      7     -55.0392      2.00000
      8     -54.9723      2.00000
      9     -54.8633      2.00000
     10     -54.8524      2.00000
     11     -54.8475      2.00000
     12     -54.7891      2.00000
     13     -34.4779      2.00000
     14     -34.2397      2.00000
     15     -34.2214      2.00000
     16     -34.2155      2.00000
     17     -34.1684      2.00000
     18     -33.9633      2.00000
     19     -33.2766      2.00000
     20     -33.1571      2.00000
     21     -32.7045      2.00000
     22     -32.5670      2.00000
     23     -32.5414      2.00000
     24     -32.5070      2.00000
     25     -32.4803      2.00000
     26     -32.4791      2.00000
     27     -32.4315      2.00000
     28     -32.4218      2.00000
     29     -32.4068      2.00000
     30     -32.3932      2.00000
     31     -32.3771      2.00000
     32     -32.3708      2.00000
     33     -32.3642      2.00000
     34     -32.3544      2.00000
     35     -32.3529      2.00000
     36     -32.3482      2.00000
     37     -32.3374      2.00000
     38     -32.3318      2.00000
     39     -32.3309      2.00000
     40     -32.3260      2.00000
     41     -32.3212      2.00000
     42     -32.3121      2.00000
     43     -32.3013      2.00000
     44     -30.5552      2.00000
     45     -30.5515      2.00000
     46     -30.4885      2.00000
     47     -30.4738      2.00000
     48     -30.4645      2.00000
     49     -30.4430      2.00000
     50     -30.4282      2.00000
     51     -30.4258      2.00000
     52     -30.3905      2.00000
     53     -30.3837      2.00000
     54     -30.3560      2.00000
     55     -30.3432      2.00000
     56     -30.3416      2.00000
     57     -30.3391      2.00000
     58     -30.2957      2.00000
     59     -30.2905      2.00000
     60     -30.2321      2.00000
     61     -30.1861      2.00000
     62     -18.5964      2.00000
     63     -18.4856      2.00000
     64     -18.4616      2.00000
     65     -18.4472      2.00000
     66     -18.3776      2.00000
     67     -18.1779      2.00000
     68     -17.9696      2.00000
     69     -17.8536      2.00000
     70     -17.8489      2.00000
     71     -17.8311      2.00000
     72     -17.7708      2.00000
     73     -17.7072      2.00000
     74     -17.6128      2.00000
     75     -17.5711      2.00000
     76     -17.4688      2.00000
     77     -17.3265      2.00000
     78     -17.2125      2.00000
     79     -17.1913      2.00000
     80     -17.0975      2.00000
     81     -17.0304      2.00000
     82     -16.9336      2.00000
     83     -16.8831      2.00000
     84     -16.8486      2.00000
     85     -16.5777      2.00000
     86     -16.4742      2.00000
     87     -16.3533      2.00000
     88     -16.3102      2.00000
     89     -16.2229      2.00000
     90     -16.0936      2.00000
     91     -16.0856      2.00000
     92     -16.0210      2.00000
     93     -15.9997      2.00000
     94     -15.9958      2.00000
     95     -15.9664      2.00000
     96     -15.9242      2.00000
     97     -15.8735      2.00000
     98     -15.8057      2.00000
     99     -15.6667      2.00000
    100     -15.5673      2.00000
    101     -15.5347      2.00000
    102     -15.5244      2.00000
    103     -15.5103      2.00000
    104     -15.5028      2.00000
    105     -15.4617      2.00000
    106     -15.4567      2.00000
    107     -15.3880      2.00000
    108     -15.3420      2.00000
    109     -15.3136      2.00000
    110     -15.2986      2.00000
    111     -15.2863      2.00000
    112     -15.2585      2.00000
    113     -15.2454      2.00000
    114     -15.2300      2.00000
    115     -15.0987      2.00000
    116     -15.0754      2.00000
    117     -14.4905      2.00000
    118     -14.4476      2.00000
    119     -14.4338      2.00000
    120     -14.3104      2.00000
    121     -14.2427      2.00000
    122     -14.1714      2.00000
    123     -13.9715      2.00000
    124     -13.8477      2.00000
    125     -13.8319      2.00000
    126     -13.7983      2.00000
    127     -13.7928      2.00000
    128     -13.7517      2.00000
    129     -13.7357      2.00000
    130     -13.7215      2.00000
    131     -13.6965      2.00000
    132     -13.6354      2.00000
    133     -13.6197      2.00000
    134     -13.6114      2.00000
    135     -13.5361      2.00000
    136     -13.4844      2.00000
    137     -13.4082      2.00000
    138      -4.4018      2.00000
    139      -4.0699      2.00000
    140      -3.9246      2.00000
    141      -3.7986      2.00000
    142      -3.6527      2.00000
    143      -3.5627      2.00000
    144      -3.3544      2.00000
    145      -3.3079      2.00000
    146      -3.2734      2.00000
    147      -3.1802      2.00000
    148      -3.1557      2.00000
    149      -3.1092      2.00000
    150      -3.0119      2.00000
    151      -2.9785      2.00000
    152      -2.9754      2.00000
    153      -2.9290      2.00000
    154      -2.8853      2.00000
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    157      -2.8206      2.00000
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    159      -2.7613      2.00000
    160      -2.7417      2.00000
    161      -2.7117      2.00000
    162      -2.6577      2.00000
    163      -2.5777      2.00000
    164      -2.5321      2.00000
    165      -2.4721      2.00000
    166      -2.3824      2.00000
    167      -2.3221      2.00000
    168      -2.3032      2.00000
    169      -2.2574      2.00000
    170      -2.1989      2.00000
    171      -2.1901      2.00000
    172      -2.1549      2.00000
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    174      -2.0702      2.00000
    175      -2.0237      2.00000
    176      -1.9414      2.00000
    177      -1.9337      2.00000
    178      -1.8890      2.00000
    179      -1.8688      2.00000
    180      -1.8632      2.00000
    181      -1.8336      2.00000
    182      -1.7765      2.00000
    183      -1.7732      2.00000
    184      -1.7354      2.00000
    185      -1.7144      2.00000
    186      -1.6875      2.00000
    187      -1.6742      2.00000
    188      -1.6449      2.00000
    189      -1.6158      2.00000
    190      -1.6082      2.00000
    191      -1.5821      2.00000
    192      -1.5392      2.00000
    193      -1.5092      2.00000
    194      -1.4958      2.00000
    195      -1.4836      2.00000
    196      -1.4788      2.00000
    197      -1.4658      2.00000
    198      -1.4614      2.00000
    199      -1.4085      2.00000
    200      -1.3561      2.00000
    201      -1.3325      2.00000
    202      -1.3091      2.00000
    203      -1.2452      2.00000
    204      -1.2334      2.00000
    205      -1.2228      2.00000
    206      -1.1517      2.00000
    207      -1.1325      2.00000
    208      -1.0929      2.00000
    209      -1.0758      2.00000
    210      -1.0352      2.00000
    211      -1.0068      2.00000
    212      -0.9615      2.00000
    213      -0.9588      2.00000
    214      -0.9054      2.00000
    215      -0.8894      2.00000
    216      -0.8347      2.00000
    217      -0.7724      2.00000
    218      -0.6898      2.00000
    219      -0.5779      2.00000
    220      -0.5543      2.00000
    221      -0.5216      2.00000
    222      -0.4822      2.00000
    223      -0.4757      2.00000
    224      -0.4168      2.00000
    225      -0.3609      2.00000
    226      -0.3182      2.00000
    227      -0.2343      2.00000
    228      -0.2161      2.00000
    229      -0.1257      2.00000
    230      -0.1121      2.00000
    231      -0.0172      2.00000
    232       0.0649      2.00000
    233       0.0788      2.00000
    234       0.1214      2.00000
    235       0.1673      2.00000
    236       0.2486      2.00000
    237       0.2804      2.00000
    238       0.3185      2.00000
    239       0.3388      2.00000
    240       0.3960      2.00000
    241       0.4613      2.00000
    242       0.4950      2.00000
    243       0.5863      2.00000
    244       0.6023      2.00000
    245       0.6569      2.00000
    246       0.6767      2.00000
    247       0.7262      2.00000
    248       0.8748      2.00000
    249       3.1011      2.00000
    250       3.4515      2.00000
    251       3.8481      1.92434
    252       3.8679      1.86529
    253       3.8973      1.71992
    254       3.9965      0.74736
    255       4.0553      0.24857
    256       4.0651      0.19622
    257       4.0978      0.07925
    258       4.1443      0.01582
    259       4.1494      0.01296
    260       4.1911      0.00211
    261       4.2712      0.00003
    262       4.2890      0.00001
    263       4.3671      0.00000
    264       4.4685      0.00000
    265       4.5404      0.00000
    266       4.5736      0.00000
    267       4.5956      0.00000
    268       4.6600      0.00000
    269       4.6674      0.00000
    270       4.6904      0.00000
    271       4.7314      0.00000
    272       4.7378      0.00000
    273       4.7850      0.00000
    274       4.7863      0.00000
    275       4.8830      0.00000
    276       4.9215      0.00000
    277       5.0446      0.00000
    278       5.0647      0.00000
    279       5.1558      0.00000
    280       5.2130      0.00000
    281       5.2503      0.00000
    282       5.3639      0.00000
    283       5.4706      0.00000
    284       5.5569      0.00000
    285       5.6992      0.00000
    286       5.7674      0.00000
    287       5.9133      0.00000
    288       6.2645      0.00000
    289       6.2959      0.00000
    290       6.4684      0.00000
    291       6.4865      0.00000
    292       6.5113      0.00000
    293       6.6996      0.00000
    294       6.7407      0.00000
    295       6.8211      0.00000
    296       6.8477      0.00000
    297       6.9095      0.00000
    298       6.9400      0.00000
    299       7.0225      0.00000
    300       7.0245      0.00000
    301       7.0670      0.00000
    302       7.1029      0.00000
    303       7.1427      0.00000
    304       7.1733      0.00000

 k-point    30 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
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      2     -57.2408      2.00000
      3     -57.2147      2.00000
      4     -57.1948      2.00000
      5     -57.1901      2.00000
      6     -57.1604      2.00000
      7     -55.0386      2.00000
      8     -54.9717      2.00000
      9     -54.8627      2.00000
     10     -54.8518      2.00000
     11     -54.8469      2.00000
     12     -54.7885      2.00000
     13     -34.4756      2.00000
     14     -34.2372      2.00000
     15     -34.2191      2.00000
     16     -34.2128      2.00000
     17     -34.1658      2.00000
     18     -33.9607      2.00000
     19     -33.2745      2.00000
     20     -33.1545      2.00000
     21     -32.7014      2.00000
     22     -32.5637      2.00000
     23     -32.5395      2.00000
     24     -32.5042      2.00000
     25     -32.4831      2.00000
     26     -32.4795      2.00000
     27     -32.4395      2.00000
     28     -32.4265      2.00000
     29     -32.4069      2.00000
     30     -32.4003      2.00000
     31     -32.3807      2.00000
     32     -32.3750      2.00000
     33     -32.3686      2.00000
     34     -32.3619      2.00000
     35     -32.3575      2.00000
     36     -32.3498      2.00000
     37     -32.3403      2.00000
     38     -32.3323      2.00000
     39     -32.3319      2.00000
     40     -32.3260      2.00000
     41     -32.3223      2.00000
     42     -32.3129      2.00000
     43     -32.3021      2.00000
     44     -30.5880      2.00000
     45     -30.5867      2.00000
     46     -30.4882      2.00000
     47     -30.4782      2.00000
     48     -30.4728      2.00000
     49     -30.4634      2.00000
     50     -30.4634      2.00000
     51     -30.4607      2.00000
     52     -30.4194      2.00000
     53     -30.3900      2.00000
     54     -30.3549      2.00000
     55     -30.3431      2.00000
     56     -30.3405      2.00000
     57     -30.3381      2.00000
     58     -30.2946      2.00000
     59     -30.2900      2.00000
     60     -30.2311      2.00000
     61     -30.1852      2.00000
     62     -18.5640      2.00000
     63     -18.4678      2.00000
     64     -18.4378      2.00000
     65     -18.4182      2.00000
     66     -18.3522      2.00000
     67     -18.1540      2.00000
     68     -17.8376      2.00000
     69     -17.7923      2.00000
     70     -17.7211      2.00000
     71     -17.7048      2.00000
     72     -17.6584      2.00000
     73     -17.6190      2.00000
     74     -17.5761      2.00000
     75     -17.4946      2.00000
     76     -17.4246      2.00000
     77     -17.3363      2.00000
     78     -17.2308      2.00000
     79     -17.1490      2.00000
     80     -17.1272      2.00000
     81     -17.0153      2.00000
     82     -16.9183      2.00000
     83     -16.8452      2.00000
     84     -16.7815      2.00000
     85     -16.5850      2.00000
     86     -16.5438      2.00000
     87     -16.3398      2.00000
     88     -16.3102      2.00000
     89     -16.2277      2.00000
     90     -16.0937      2.00000
     91     -16.0736      2.00000
     92     -16.0131      2.00000
     93     -16.0092      2.00000
     94     -15.9706      2.00000
     95     -15.9529      2.00000
     96     -15.9164      2.00000
     97     -15.8936      2.00000
     98     -15.8080      2.00000
     99     -15.6607      2.00000
    100     -15.6070      2.00000
    101     -15.5334      2.00000
    102     -15.5159      2.00000
    103     -15.5030      2.00000
    104     -15.4991      2.00000
    105     -15.4573      2.00000
    106     -15.4490      2.00000
    107     -15.3822      2.00000
    108     -15.3156      2.00000
    109     -15.2870      2.00000
    110     -15.2669      2.00000
    111     -15.2618      2.00000
    112     -15.2505      2.00000
    113     -15.2243      2.00000
    114     -15.1689      2.00000
    115     -15.1057      2.00000
    116     -15.0369      2.00000
    117     -14.5045      2.00000
    118     -14.4396      2.00000
    119     -14.4307      2.00000
    120     -14.2980      2.00000
    121     -14.2205      2.00000
    122     -14.1031      2.00000
    123     -13.9649      2.00000
    124     -13.8452      2.00000
    125     -13.8219      2.00000
    126     -13.7864      2.00000
    127     -13.7735      2.00000
    128     -13.7470      2.00000
    129     -13.7285      2.00000
    130     -13.7214      2.00000
    131     -13.6834      2.00000
    132     -13.6166      2.00000
    133     -13.5948      2.00000
    134     -13.5837      2.00000
    135     -13.5032      2.00000
    136     -13.4748      2.00000
    137     -13.4284      2.00000
    138      -4.4122      2.00000
    139      -4.1745      2.00000
    140      -4.0721      2.00000
    141      -4.0036      2.00000
    142      -3.8104      2.00000
    143      -3.7245      2.00000
    144      -3.6459      2.00000
    145      -3.6073      2.00000
    146      -3.5814      2.00000
    147      -3.5157      2.00000
    148      -3.4546      2.00000
    149      -3.3408      2.00000
    150      -3.2704      2.00000
    151      -3.1983      2.00000
    152      -3.1249      2.00000
    153      -3.0339      2.00000
    154      -2.9946      2.00000
    155      -2.9746      2.00000
    156      -2.9499      2.00000
    157      -2.9361      2.00000
    158      -2.9119      2.00000
    159      -2.8720      2.00000
    160      -2.8229      2.00000
    161      -2.8178      2.00000
    162      -2.7236      2.00000
    163      -2.6787      2.00000
    164      -2.6021      2.00000
    165      -2.5729      2.00000
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    167      -2.4652      2.00000
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    177      -1.9984      2.00000
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    182      -1.8835      2.00000
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    184      -1.8116      2.00000
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    186      -1.7803      2.00000
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    190      -1.6482      2.00000
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    194      -1.5565      2.00000
    195      -1.5418      2.00000
    196      -1.5131      2.00000
    197      -1.5023      2.00000
    198      -1.4789      2.00000
    199      -1.4719      2.00000
    200      -1.4330      2.00000
    201      -1.3739      2.00000
    202      -1.3615      2.00000
    203      -1.2938      2.00000
    204      -1.2915      2.00000
    205      -1.2696      2.00000
    206      -1.1952      2.00000
    207      -1.1817      2.00000
    208      -1.1410      2.00000
    209      -1.0948      2.00000
    210      -1.0341      2.00000
    211      -1.0144      2.00000
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    213      -0.9266      2.00000
    214      -0.9044      2.00000
    215      -0.8804      2.00000
    216      -0.8656      2.00000
    217      -0.8230      2.00000
    218      -0.8137      2.00000
    219      -0.7064      2.00000
    220      -0.6403      2.00000
    221      -0.5969      2.00000
    222      -0.5719      2.00000
    223      -0.5351      2.00000
    224      -0.4176      2.00000
    225      -0.4102      2.00000
    226      -0.3973      2.00000
    227      -0.3077      2.00000
    228      -0.2882      2.00000
    229      -0.2128      2.00000
    230      -0.1546      2.00000
    231      -0.0748      2.00000
    232      -0.0236      2.00000
    233       0.0321      2.00000
    234       0.0615      2.00000
    235       0.1249      2.00000
    236       0.2189      2.00000
    237       0.2271      2.00000
    238       0.2608      2.00000
    239       0.2985      2.00000
    240       0.3428      2.00000
    241       0.3976      2.00000
    242       0.5219      2.00000
    243       0.5345      2.00000
    244       0.6309      2.00000
    245       0.6978      2.00000
    246       0.7706      2.00000
    247       0.8424      2.00000
    248       0.8751      2.00000
    249       3.1431      2.00000
    250       3.4918      2.00000
    251       3.8897      1.76492
    252       4.1518      0.01177
    253       4.2228      0.00043
    254       4.2379      0.00019
    255       4.2996      0.00000
    256       4.3400      0.00000
    257       4.3634      0.00000
    258       4.4004      0.00000
    259       4.4543      0.00000
    260       4.4553      0.00000
    261       4.4897      0.00000
    262       4.5026      0.00000
    263       4.5446      0.00000
    264       4.6085      0.00000
    265       4.6913      0.00000
    266       4.7750      0.00000
    267       4.7869      0.00000
    268       4.8173      0.00000
    269       4.8598      0.00000
    270       4.8973      0.00000
    271       4.9074      0.00000
    272       4.9393      0.00000
    273       4.9639      0.00000
    274       4.9715      0.00000
    275       4.9982      0.00000
    276       5.0691      0.00000
    277       5.0807      0.00000
    278       5.2108      0.00000
    279       5.2284      0.00000
    280       5.3127      0.00000
    281       5.3894      0.00000
    282       5.4763      0.00000
    283       5.4941      0.00000
    284       5.6378      0.00000
    285       5.7059      0.00000
    286       5.8302      0.00000
    287       6.0988      0.00000
    288       6.4378      0.00000
    289       6.4845      0.00000
    290       6.5468      0.00000
    291       6.6855      0.00000
    292       6.7533      0.00000
    293       6.7612      0.00000
    294       6.9072      0.00000
    295       6.9841      0.00000
    296       7.0372      0.00000
    297       7.0567      0.00000
    298       7.1180      0.00000
    299       7.1239      0.00000
    300       7.1803      0.00000
    301       7.1895      0.00000
    302       7.2298      0.00000
    303       7.3359      0.00000
    304       7.3760      0.00000

 k-point    31 :       0.2917    0.0833    0.0000
  band No.  band energies     occupation 
      1     -57.2653      2.00000
      2     -57.2406      2.00000
      3     -57.2145      2.00000
      4     -57.1946      2.00000
      5     -57.1899      2.00000
      6     -57.1602      2.00000
      7     -55.0380      2.00000
      8     -54.9711      2.00000
      9     -54.8621      2.00000
     10     -54.8512      2.00000
     11     -54.8463      2.00000
     12     -54.7878      2.00000
     13     -34.4733      2.00000
     14     -34.2347      2.00000
     15     -34.2167      2.00000
     16     -34.2100      2.00000
     17     -34.1633      2.00000
     18     -33.9581      2.00000
     19     -33.2723      2.00000
     20     -33.1520      2.00000
     21     -32.6986      2.00000
     22     -32.5611      2.00000
     23     -32.5387      2.00000
     24     -32.5028      2.00000
     25     -32.4859      2.00000
     26     -32.4776      2.00000
     27     -32.4474      2.00000
     28     -32.4313      2.00000
     29     -32.4083      2.00000
     30     -32.4056      2.00000
     31     -32.3859      2.00000
     32     -32.3796      2.00000
     33     -32.3729      2.00000
     34     -32.3680      2.00000
     35     -32.3606      2.00000
     36     -32.3512      2.00000
     37     -32.3436      2.00000
     38     -32.3339      2.00000
     39     -32.3316      2.00000
     40     -32.3259      2.00000
     41     -32.3235      2.00000
     42     -32.3136      2.00000
     43     -32.3032      2.00000
     44     -30.6214      2.00000
     45     -30.6204      2.00000
     46     -30.5130      2.00000
     47     -30.4982      2.00000
     48     -30.4953      2.00000
     49     -30.4876      2.00000
     50     -30.4718      2.00000
     51     -30.4623      2.00000
     52     -30.4545      2.00000
     53     -30.3897      2.00000
     54     -30.3538      2.00000
     55     -30.3430      2.00000
     56     -30.3395      2.00000
     57     -30.3370      2.00000
     58     -30.2936      2.00000
     59     -30.2895      2.00000
     60     -30.2302      2.00000
     61     -30.1843      2.00000
     62     -18.5536      2.00000
     63     -18.4830      2.00000
     64     -18.4222      2.00000
     65     -18.3825      2.00000
     66     -18.3285      2.00000
     67     -18.1353      2.00000
     68     -17.7864      2.00000
     69     -17.6939      2.00000
     70     -17.6533      2.00000
     71     -17.5797      2.00000
     72     -17.5401      2.00000
     73     -17.5092      2.00000
     74     -17.4747      2.00000
     75     -17.4251      2.00000
     76     -17.3538      2.00000
     77     -17.2857      2.00000
     78     -17.2437      2.00000
     79     -17.1494      2.00000
     80     -17.1166      2.00000
     81     -17.0115      2.00000
     82     -16.9063      2.00000
     83     -16.8045      2.00000
     84     -16.7092      2.00000
     85     -16.6058      2.00000
     86     -16.5821      2.00000
     87     -16.3261      2.00000
     88     -16.3084      2.00000
     89     -16.2286      2.00000
     90     -16.0932      2.00000
     91     -16.0612      2.00000
     92     -16.0125      2.00000
     93     -16.0003      2.00000
     94     -15.9515      2.00000
     95     -15.9296      2.00000
     96     -15.9224      2.00000
     97     -15.8915      2.00000
     98     -15.8092      2.00000
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    100     -15.6372      2.00000
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 k-point    32 :       0.3333    0.0833    0.0000
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      2     -57.2403      2.00000
      3     -57.2143      2.00000
      4     -57.1944      2.00000
      5     -57.1896      2.00000
      6     -57.1599      2.00000
      7     -55.0374      2.00000
      8     -54.9705      2.00000
      9     -54.8615      2.00000
     10     -54.8506      2.00000
     11     -54.8457      2.00000
     12     -54.7873      2.00000
     13     -34.4712      2.00000
     14     -34.2324      2.00000
     15     -34.2145      2.00000
     16     -34.2075      2.00000
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     18     -33.9557      2.00000
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     21     -32.6962      2.00000
     22     -32.5592      2.00000
     23     -32.5391      2.00000
     24     -32.5028      2.00000
     25     -32.4887      2.00000
     26     -32.4730      2.00000
     27     -32.4548      2.00000
     28     -32.4358      2.00000
     29     -32.4136      2.00000
     30     -32.4062      2.00000
     31     -32.3914      2.00000
     32     -32.3849      2.00000
     33     -32.3781      2.00000
     34     -32.3704      2.00000
     35     -32.3626      2.00000
     36     -32.3537      2.00000
     37     -32.3461      2.00000
     38     -32.3361      2.00000
     39     -32.3308      2.00000
     40     -32.3258      2.00000
     41     -32.3245      2.00000
     42     -32.3141      2.00000
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     44     -30.6534      2.00000
     45     -30.6503      2.00000
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     47     -30.5303      2.00000
     48     -30.5268      2.00000
     49     -30.4874      2.00000
     50     -30.4869      2.00000
     51     -30.4709      2.00000
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     53     -30.3894      2.00000
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     59     -30.2891      2.00000
     60     -30.2294      2.00000
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     62     -18.5602      2.00000
     63     -18.4990      2.00000
     64     -18.4191      2.00000
     65     -18.3572      2.00000
     66     -18.3048      2.00000
     67     -18.1200      2.00000
     68     -17.7843      2.00000
     69     -17.6647      2.00000
     70     -17.5465      2.00000
     71     -17.5240      2.00000
     72     -17.4384      2.00000
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     75     -17.3206      2.00000
     76     -17.2836      2.00000
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     79     -17.0996      2.00000
     80     -17.0970      2.00000
     81     -17.0160      2.00000
     82     -16.8970      2.00000
     83     -16.7663      2.00000
     84     -16.6580      2.00000
     85     -16.6374      2.00000
     86     -16.5671      2.00000
     87     -16.3153      2.00000
     88     -16.3047      2.00000
     89     -16.2246      2.00000
     90     -16.0907      2.00000
     91     -16.0524      2.00000
     92     -16.0012      2.00000
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    304       7.8173      0.00000

 k-point    33 :       0.3750    0.0833    0.0000
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      3     -57.2141      2.00000
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     10     -54.8501      2.00000
     11     -54.8452      2.00000
     12     -54.7867      2.00000
     13     -34.4694      2.00000
     14     -34.2305      2.00000
     15     -34.2126      2.00000
     16     -34.2053      2.00000
     17     -34.1588      2.00000
     18     -33.9537      2.00000
     19     -33.2687      2.00000
     20     -33.1477      2.00000
     21     -32.6944      2.00000
     22     -32.5581      2.00000
     23     -32.5403      2.00000
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     25     -32.4915      2.00000
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     27     -32.4609      2.00000
     28     -32.4399      2.00000
     29     -32.4180      2.00000
     30     -32.4062      2.00000
     31     -32.3978      2.00000
     32     -32.3881      2.00000
     33     -32.3833      2.00000
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     35     -32.3643      2.00000
     36     -32.3568      2.00000
     37     -32.3472      2.00000
     38     -32.3390      2.00000
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     40     -32.3258      2.00000
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     48     -30.5536      2.00000
     49     -30.5143      2.00000
     50     -30.4871      2.00000
     51     -30.4701      2.00000
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     53     -30.3891      2.00000
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    199      -1.5170      2.00000
    200      -1.4893      2.00000
    201      -1.4787      2.00000
    202      -1.4700      2.00000
    203      -1.4459      2.00000
    204      -1.4085      2.00000
    205      -1.4038      2.00000
    206      -1.3938      2.00000
    207      -1.3441      2.00000
    208      -1.2810      2.00000
    209      -1.2678      2.00000
    210      -1.2297      2.00000
    211      -1.1927      2.00000
    212      -1.1517      2.00000
    213      -1.1500      2.00000
    214      -1.0636      2.00000
    215      -1.0558      2.00000
    216      -1.0129      2.00000
    217      -0.9845      2.00000
    218      -0.9286      2.00000
    219      -0.7963      2.00000
    220      -0.7431      2.00000
    221      -0.6378      2.00000
    222      -0.5863      2.00000
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    224      -0.4956      2.00000
    225      -0.4660      2.00000
    226      -0.4143      2.00000
    227      -0.4063      2.00000
    228      -0.3986      2.00000
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    230      -0.2862      2.00000
    231      -0.1797      2.00000
    232      -0.1031      2.00000
    233      -0.0724      2.00000
    234      -0.0196      2.00000
    235       0.0379      2.00000
    236       0.0443      2.00000
    237       0.0878      2.00000
    238       0.1284      2.00000
    239       0.1538      2.00000
    240       0.2562      2.00000
    241       0.3099      2.00000
    242       0.3940      2.00000
    243       0.5150      2.00000
    244       0.5869      2.00000
    245       0.7106      2.00000
    246       0.8564      2.00000
    247       1.0666      2.00000
    248       1.2355      2.00000
    249       3.2635      2.00000
    250       3.6041      2.00000
    251       3.9878      0.84204
    252       4.2169      0.00058
    253       4.3793      0.00000
    254       4.5555      0.00000
    255       4.7606      0.00000
    256       4.9406      0.00000
    257       5.0872      0.00000
    258       5.1030      0.00000
    259       5.2192      0.00000
    260       5.2529      0.00000
    261       5.2757      0.00000
    262       5.3159      0.00000
    263       5.3349      0.00000
    264       5.3508      0.00000
    265       5.3627      0.00000
    266       5.3750      0.00000
    267       5.3945      0.00000
    268       5.4085      0.00000
    269       5.4109      0.00000
    270       5.4466      0.00000
    271       5.4637      0.00000
    272       5.4719      0.00000
    273       5.4993      0.00000
    274       5.5060      0.00000
    275       5.5217      0.00000
    276       5.5415      0.00000
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    280       5.7105      0.00000
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    282       5.8366      0.00000
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    284       6.0017      0.00000
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    286       6.0899      0.00000
    287       6.4740      0.00000
    288       6.7525      0.00000
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    290       6.8634      0.00000
    291       7.0337      0.00000
    292       7.2004      0.00000
    293       7.2365      0.00000
    294       7.3377      0.00000
    295       7.3518      0.00000
    296       7.4227      0.00000
    297       7.4377      0.00000
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    299       7.5637      0.00000
    300       7.6595      0.00000
    301       7.7473      0.00000
    302       7.7965      0.00000
    303       7.8304      0.00000
    304       7.9068      0.00000

 k-point    34 :       0.4167    0.0833    0.0000
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      2     -57.2400      2.00000
      3     -57.2140      2.00000
      4     -57.1941      2.00000
      5     -57.1893      2.00000
      6     -57.1596      2.00000
      7     -55.0366      2.00000
      8     -54.9696      2.00000
      9     -54.8606      2.00000
     10     -54.8497      2.00000
     11     -54.8448      2.00000
     12     -54.7864      2.00000
     13     -34.4680      2.00000
     14     -34.2290      2.00000
     15     -34.2111      2.00000
     16     -34.2036      2.00000
     17     -34.1573      2.00000
     18     -33.9521      2.00000
     19     -33.2674      2.00000
     20     -33.1461      2.00000
     21     -32.6932      2.00000
     22     -32.5578      2.00000
     23     -32.5417      2.00000
     24     -32.5027      2.00000
     25     -32.4943      2.00000
     26     -32.4655      2.00000
     27     -32.4607      2.00000
     28     -32.4436      2.00000
     29     -32.4201      2.00000
     30     -32.4062      2.00000
     31     -32.4043      2.00000
     32     -32.3889      2.00000
     33     -32.3880      2.00000
     34     -32.3716      2.00000
     35     -32.3676      2.00000
     36     -32.3576      2.00000
     37     -32.3475      2.00000
     38     -32.3423      2.00000
     39     -32.3283      2.00000
     40     -32.3259      2.00000
     41     -32.3250      2.00000
     42     -32.3146      2.00000
     43     -32.3079      2.00000
     44     -30.7013      2.00000
     45     -30.6950      2.00000
     46     -30.5930      2.00000
     47     -30.5783      2.00000
     48     -30.5740      2.00000
     49     -30.5352      2.00000
     50     -30.4869      2.00000
     51     -30.4694      2.00000
     52     -30.4597      2.00000
     53     -30.3889      2.00000
     54     -30.3513      2.00000
     55     -30.3428      2.00000
     56     -30.3370      2.00000
     57     -30.3344      2.00000
     58     -30.2910      2.00000
     59     -30.2884      2.00000
     60     -30.2281      2.00000
     61     -30.1822      2.00000
     62     -18.5903      2.00000
     63     -18.5246      2.00000
     64     -18.4243      2.00000
     65     -18.3354      2.00000
     66     -18.2665      2.00000
     67     -18.0980      2.00000
     68     -17.7835      2.00000
     69     -17.6707      2.00000
     70     -17.5459      2.00000
     71     -17.4028      2.00000
     72     -17.3241      2.00000
     73     -17.3151      2.00000
     74     -17.2204      2.00000
     75     -17.2154      2.00000
     76     -17.1408      2.00000
     77     -17.0969      2.00000
     78     -17.0651      2.00000
     79     -17.0338      2.00000
     80     -17.0035      2.00000
     81     -16.8905      2.00000
     82     -16.8488      2.00000
     83     -16.7289      2.00000
     84     -16.7173      2.00000
     85     -16.5315      2.00000
     86     -16.4972      2.00000
     87     -16.3107      2.00000
     88     -16.2953      2.00000
     89     -16.2017      2.00000
     90     -16.0798      2.00000
     91     -16.0372      2.00000
     92     -15.9957      2.00000
     93     -15.9804      2.00000
     94     -15.9607      2.00000
     95     -15.9119      2.00000
     96     -15.8837      2.00000
     97     -15.8049      2.00000
     98     -15.7933      2.00000
     99     -15.6796      2.00000
    100     -15.6388      2.00000
    101     -15.5270      2.00000
    102     -15.4964      2.00000
    103     -15.4788      2.00000
    104     -15.4742      2.00000
    105     -15.4260      2.00000
    106     -15.4041      2.00000
    107     -15.3472      2.00000
    108     -15.2987      2.00000
    109     -15.2133      2.00000
    110     -15.1951      2.00000
    111     -15.1839      2.00000
    112     -15.1503      2.00000
    113     -15.1294      2.00000
    114     -15.1020      2.00000
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    116     -14.9213      2.00000
    117     -14.5541      2.00000
    118     -14.4335      2.00000
    119     -14.4059      2.00000
    120     -14.2894      2.00000
    121     -14.1019      2.00000
    122     -13.9445      2.00000
    123     -13.9048      2.00000
    124     -13.8674      2.00000
    125     -13.7847      2.00000
    126     -13.7678      2.00000
    127     -13.7468      2.00000
    128     -13.7264      2.00000
    129     -13.7057      2.00000
    130     -13.6739      2.00000
    131     -13.6454      2.00000
    132     -13.5841      2.00000
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    134     -13.5140      2.00000
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    138      -5.0867      2.00000
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    142      -4.9189      2.00000
    143      -4.8181      2.00000
    144      -4.7409      2.00000
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    148      -3.9905      2.00000
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    150      -3.6336      2.00000
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    160      -3.0467      2.00000
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    195      -1.6615      2.00000
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    200      -1.5042      2.00000
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    202      -1.4706      2.00000
    203      -1.4455      2.00000
    204      -1.4412      2.00000
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    206      -1.4135      2.00000
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    235      -0.0137      2.00000
    236       0.0330      2.00000
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    238       0.0973      2.00000
    239       0.1457      2.00000
    240       0.2355      2.00000
    241       0.2952      2.00000
    242       0.3654      2.00000
    243       0.5070      2.00000
    244       0.5791      2.00000
    245       0.6920      2.00000
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    247       1.1124      2.00000
    248       1.3008      2.00000
    249       3.2920      2.00000
    250       3.6302      2.00000
    251       4.0098      0.61014
    252       4.2315      0.00027
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    256       4.9538      0.00000
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    262       5.5035      0.00000
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    280       5.7829      0.00000
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    282       5.9567      0.00000
    283       6.0580      0.00000
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    286       6.2529      0.00000
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    297       7.5838      0.00000
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    299       7.7231      0.00000
    300       7.7491      0.00000
    301       7.8295      0.00000
    302       7.8991      0.00000
    303       7.9260      0.00000
    304       8.0508      0.00000

 k-point    35 :       0.4583    0.0833    0.0000
  band No.  band energies     occupation 
      1     -57.2647      2.00000
      2     -57.2400      2.00000
      3     -57.2139      2.00000
      4     -57.1940      2.00000
      5     -57.1892      2.00000
      6     -57.1595      2.00000
      7     -55.0363      2.00000
      8     -54.9693      2.00000
      9     -54.8603      2.00000
     10     -54.8495      2.00000
     11     -54.8446      2.00000
     12     -54.7861      2.00000
     13     -34.4671      2.00000
     14     -34.2280      2.00000
     15     -34.2102      2.00000
     16     -34.2025      2.00000
     17     -34.1563      2.00000
     18     -33.9511      2.00000
     19     -33.2666      2.00000
     20     -33.1452      2.00000
     21     -32.6925      2.00000
     22     -32.5579      2.00000
     23     -32.5428      2.00000
     24     -32.5016      2.00000
     25     -32.4971      2.00000
     26     -32.4683      2.00000
     27     -32.4553      2.00000
     28     -32.4470      2.00000
     29     -32.4191      2.00000
     30     -32.4104      2.00000
     31     -32.4060      2.00000
     32     -32.3918      2.00000
     33     -32.3877      2.00000
     34     -32.3722      2.00000
     35     -32.3711      2.00000
     36     -32.3565      2.00000
     37     -32.3476      2.00000
     38     -32.3452      2.00000
     39     -32.3273      2.00000
     40     -32.3260      2.00000
     41     -32.3249      2.00000
     42     -32.3146      2.00000
     43     -32.3092      2.00000
     44     -30.7142      2.00000
     45     -30.7071      2.00000
     46     -30.6060      2.00000
     47     -30.5912      2.00000
     48     -30.5868      2.00000
     49     -30.5483      2.00000
     50     -30.4868      2.00000
     51     -30.4690      2.00000
     52     -30.4593      2.00000
     53     -30.3888      2.00000
     54     -30.3509      2.00000
     55     -30.3428      2.00000
     56     -30.3366      2.00000
     57     -30.3340      2.00000
     58     -30.2906      2.00000
     59     -30.2882      2.00000
     60     -30.2277      2.00000
     61     -30.1819      2.00000
     62     -18.6009      2.00000
     63     -18.5322      2.00000
     64     -18.4273      2.00000
     65     -18.3319      2.00000
     66     -18.2564      2.00000
     67     -18.0919      2.00000
     68     -17.7833      2.00000
     69     -17.6725      2.00000
     70     -17.5500      2.00000
     71     -17.4104      2.00000
     72     -17.3352      2.00000
     73     -17.2531      2.00000
     74     -17.2310      2.00000
     75     -17.1534      2.00000
     76     -17.1016      2.00000
     77     -17.0735      2.00000
     78     -17.0393      2.00000
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     80     -16.9282      2.00000
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     84     -16.7077      2.00000
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     86     -16.4579      2.00000
     87     -16.3159      2.00000
     88     -16.2923      2.00000
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     90     -16.0740      2.00000
     91     -16.0375      2.00000
     92     -15.9976      2.00000
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     95     -15.9260      2.00000
     96     -15.8710      2.00000
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    198      -1.5423      2.00000
    199      -1.5334      2.00000
    200      -1.5119      2.00000
    201      -1.4955      2.00000
    202      -1.4724      2.00000
    203      -1.4545      2.00000
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    208      -1.4018      2.00000
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    210      -1.3198      2.00000
    211      -1.2999      2.00000
    212      -1.2753      2.00000
    213      -1.2193      2.00000
    214      -1.0882      2.00000
    215      -1.0830      2.00000
    216      -1.0801      2.00000
    217      -1.0052      2.00000
    218      -0.9603      2.00000
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    220      -0.7895      2.00000
    221      -0.6386      2.00000
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    233      -0.0979      2.00000
    234      -0.0625      2.00000
    235      -0.0568      2.00000
    236       0.0229      2.00000
    237       0.0427      2.00000
    238       0.0914      2.00000
    239       0.1440      2.00000
    240       0.2210      2.00000
    241       0.2860      2.00000
    242       0.3478      2.00000
    243       0.5014      2.00000
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    245       0.6781      2.00000
    246       0.8861      2.00000
    247       1.1390      2.00000
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    249       3.3101      2.00000
    250       3.6469      2.00000
    251       4.0236      0.48013
    252       4.2407      0.00016
    253       4.4060      0.00000
    254       4.5807      0.00000
    255       4.7836      0.00000
    256       4.9618      0.00000
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    260       5.5077      0.00000
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    300       7.8834      0.00000
    301       7.8986      0.00000
    302       7.9332      0.00000
    303       8.0329      0.00000
    304       8.0672      0.00000

 k-point    36 :       0.5000    0.0833    0.0000
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      2     -57.2399      2.00000
      3     -57.2138      2.00000
      4     -57.1940      2.00000
      5     -57.1892      2.00000
      6     -57.1595      2.00000
      7     -55.0363      2.00000
      8     -54.9693      2.00000
      9     -54.8603      2.00000
     10     -54.8494      2.00000
     11     -54.8445      2.00000
     12     -54.7860      2.00000
     13     -34.4668      2.00000
     14     -34.2277      2.00000
     15     -34.2099      2.00000
     16     -34.2021      2.00000
     17     -34.1559      2.00000
     18     -33.9507      2.00000
     19     -33.2664      2.00000
     20     -33.1449      2.00000
     21     -32.6923      2.00000
     22     -32.5579      2.00000
     23     -32.5432      2.00000
     24     -32.5003      2.00000
     25     -32.4990      2.00000
     26     -32.4693      2.00000
     27     -32.4516      2.00000
     28     -32.4500      2.00000
     29     -32.4160      2.00000
     30     -32.4152      2.00000
     31     -32.4060      2.00000
     32     -32.3931      2.00000
     33     -32.3870      2.00000
     34     -32.3736      2.00000
     35     -32.3716      2.00000
     36     -32.3557      2.00000
     37     -32.3479      2.00000
     38     -32.3464      2.00000
     39     -32.3269      2.00000
     40     -32.3260      2.00000
     41     -32.3249      2.00000
     42     -32.3145      2.00000
     43     -32.3097      2.00000
     44     -30.7186      2.00000
     45     -30.7112      2.00000
     46     -30.6104      2.00000
     47     -30.5956      2.00000
     48     -30.5911      2.00000
     49     -30.5527      2.00000
     50     -30.4868      2.00000
     51     -30.4689      2.00000
     52     -30.4592      2.00000
     53     -30.3887      2.00000
     54     -30.3508      2.00000
     55     -30.3428      2.00000
     56     -30.3364      2.00000
     57     -30.3339      2.00000
     58     -30.2904      2.00000
     59     -30.2881      2.00000
     60     -30.2276      2.00000
     61     -30.1818      2.00000
     62     -18.6046      2.00000
     63     -18.5349      2.00000
     64     -18.4284      2.00000
     65     -18.3309      2.00000
     66     -18.2530      2.00000
     67     -18.0898      2.00000
     68     -17.7832      2.00000
     69     -17.6730      2.00000
     70     -17.5514      2.00000
     71     -17.4130      2.00000
     72     -17.3390      2.00000
     73     -17.2347      2.00000
     74     -17.2319      2.00000
     75     -17.1322      2.00000
     76     -17.1036      2.00000
     77     -17.0504      2.00000
     78     -17.0413      2.00000
     79     -16.9683      2.00000
     80     -16.9022      2.00000
     81     -16.8908      2.00000
     82     -16.7526      2.00000
     83     -16.7503      2.00000
     84     -16.7048      2.00000
     85     -16.5022      2.00000
     86     -16.4421      2.00000
     87     -16.3195      2.00000
     88     -16.2913      2.00000
     89     -16.1824      2.00000
     90     -16.0714      2.00000
     91     -16.0379      2.00000
     92     -16.0018      2.00000
     93     -15.9604      2.00000
     94     -15.9525      2.00000
     95     -15.9373      2.00000
     96     -15.8660      2.00000
     97     -15.8017      2.00000
     98     -15.7592      2.00000
     99     -15.6858      2.00000
    100     -15.6354      2.00000
    101     -15.5257      2.00000
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    103     -15.4740      2.00000
    104     -15.4678      2.00000
    105     -15.4199      2.00000
    106     -15.3931      2.00000
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    110     -15.1848      2.00000
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    113     -15.1116      2.00000
    114     -15.0992      2.00000
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    118     -14.4354      2.00000
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    120     -14.2869      2.00000
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    122     -13.9420      2.00000
    123     -13.8750      2.00000
    124     -13.8720      2.00000
    125     -13.7804      2.00000
    126     -13.7672      2.00000
    127     -13.7488      2.00000
    128     -13.7271      2.00000
    129     -13.6993      2.00000
    130     -13.6566      2.00000
    131     -13.6440      2.00000
    132     -13.5787      2.00000
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    140      -5.1820      2.00000
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    142      -5.1362      2.00000
    143      -5.0188      2.00000
    144      -4.8222      2.00000
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    149      -3.9956      2.00000
    150      -3.6928      2.00000
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    160      -3.1157      2.00000
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    200      -1.5203      2.00000
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    206      -1.4233      2.00000
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    235      -0.0605      2.00000
    236       0.0197      2.00000
    237       0.0323      2.00000
    238       0.0922      2.00000
    239       0.1439      2.00000
    240       0.2157      2.00000
    241       0.2828      2.00000
    242       0.3420      2.00000
    243       0.4994      2.00000
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    245       0.6730      2.00000
    246       0.8895      2.00000
    247       1.1476      2.00000
    248       1.3514      2.00000
    249       3.3164      2.00000
    250       3.6526      1.99999
    251       4.0284      0.43940
    252       4.2439      0.00013
    253       4.4095      0.00000
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    256       4.9645      0.00000
    257       5.1208      0.00000
    258       5.2718      0.00000
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    260       5.5446      0.00000
    261       5.5757      0.00000
    262       5.6329      0.00000
    263       5.6538      0.00000
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    275       5.8046      0.00000
    276       5.8113      0.00000
    277       5.8416      0.00000
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    280       5.9687      0.00000
    281       6.0311      0.00000
    282       6.1046      0.00000
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    288       6.6683      0.00000
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    290       6.9064      0.00000
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    297       7.8307      0.00000
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    299       7.9105      0.00000
    300       7.9348      0.00000
    301       7.9357      0.00000
    302       7.9364      0.00000
    303       8.0476      0.00000
    304       8.0899      0.00000

 k-point    37 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -57.2660      2.00000
      2     -57.2412      2.00000
      3     -57.2152      2.00000
      4     -57.1953      2.00000
      5     -57.1905      2.00000
      6     -57.1609      2.00000
      7     -55.0398      2.00000
      8     -54.9730      2.00000
      9     -54.8640      2.00000
     10     -54.8531      2.00000
     11     -54.8482      2.00000
     12     -54.7898      2.00000
     13     -34.4804      2.00000
     14     -34.2424      2.00000
     15     -34.2241      2.00000
     16     -34.2186      2.00000
     17     -34.1713      2.00000
     18     -33.9662      2.00000
     19     -33.2790      2.00000
     20     -33.1600      2.00000
     21     -32.7081      2.00000
     22     -32.5709      2.00000
     23     -32.5444      2.00000
     24     -32.5105      2.00000
     25     -32.4770      2.00000
     26     -32.4762      2.00000
     27     -32.4214      2.00000
     28     -32.4151      2.00000
     29     -32.4093      2.00000
     30     -32.3804      2.00000
     31     -32.3798      2.00000
     32     -32.3651      2.00000
     33     -32.3552      2.00000
     34     -32.3539      2.00000
     35     -32.3438      2.00000
     36     -32.3370      2.00000
     37     -32.3358      2.00000
     38     -32.3351      2.00000
     39     -32.3337      2.00000
     40     -32.3265      2.00000
     41     -32.3199      2.00000
     42     -32.3107      2.00000
     43     -32.3006      2.00000
     44     -30.4977      2.00000
     45     -30.4968      2.00000
     46     -30.4890      2.00000
     47     -30.4885      2.00000
     48     -30.4876      2.00000
     49     -30.3907      2.00000
     50     -30.3804      2.00000
     51     -30.3800      2.00000
     52     -30.3661      2.00000
     53     -30.3653      2.00000
     54     -30.3635      2.00000
     55     -30.3632      2.00000
     56     -30.3433      2.00000
     57     -30.3204      2.00000
     58     -30.3201      2.00000
     59     -30.2911      2.00000
     60     -30.2331      2.00000
     61     -30.1871      2.00000
     62     -18.6459      2.00000
     63     -18.5495      2.00000
     64     -18.4869      2.00000
     65     -18.4406      2.00000
     66     -18.3904      2.00000
     67     -18.1943      2.00000
     68     -18.1198      2.00000
     69     -18.0128      2.00000
     70     -17.9938      2.00000
     71     -17.9754      2.00000
     72     -17.9169      2.00000
     73     -17.7307      2.00000
     74     -17.7278      2.00000
     75     -17.5899      2.00000
     76     -17.4469      2.00000
     77     -17.3270      2.00000
     78     -17.2445      2.00000
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     80     -17.0631      2.00000
     81     -17.0449      2.00000
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     84     -16.9091      2.00000
     85     -16.5552      2.00000
     86     -16.3721      2.00000
     87     -16.3718      2.00000
     88     -16.3081      2.00000
     89     -16.2101      2.00000
     90     -16.1104      2.00000
     91     -16.0772      2.00000
     92     -16.0220      2.00000
     93     -16.0190      2.00000
     94     -16.0012      2.00000
     95     -15.9549      2.00000
     96     -15.9485      2.00000
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     98     -15.8024      2.00000
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    150      -2.9042      2.00000
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    160      -2.5491      2.00000
    161      -2.5440      2.00000
    162      -2.4982      2.00000
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    164      -2.4341      2.00000
    165      -2.3109      2.00000
    166      -2.2357      2.00000
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    177      -1.7488      2.00000
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    179      -1.7003      2.00000
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    182      -1.6445      2.00000
    183      -1.6358      2.00000
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    192      -1.4781      2.00000
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    196      -1.3722      2.00000
    197      -1.3627      2.00000
    198      -1.3552      2.00000
    199      -1.3549      2.00000
    200      -1.3307      2.00000
    201      -1.2934      2.00000
    202      -1.2823      2.00000
    203      -1.2818      2.00000
    204      -1.2597      2.00000
    205      -1.2281      2.00000
    206      -1.1898      2.00000
    207      -1.1507      2.00000
    208      -1.1476      2.00000
    209      -1.1369      2.00000
    210      -1.1222      2.00000
    211      -1.0701      2.00000
    212      -0.9922      2.00000
    213      -0.9576      2.00000
    214      -0.9099      2.00000
    215      -0.8592      2.00000
    216      -0.7994      2.00000
    217      -0.6660      2.00000
    218      -0.5879      2.00000
    219      -0.5055      2.00000
    220      -0.4721      2.00000
    221      -0.4552      2.00000
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    226      -0.1678      2.00000
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    231       0.0639      2.00000
    232       0.1369      2.00000
    233       0.1784      2.00000
    234       0.2128      2.00000
    235       0.2425      2.00000
    236       0.2836      2.00000
    237       0.3239      2.00000
    238       0.3358      2.00000
    239       0.3791      2.00000
    240       0.4000      2.00000
    241       0.4652      2.00000
    242       0.4776      2.00000
    243       0.5137      2.00000
    244       0.5784      2.00000
    245       0.6525      2.00000
    246       0.6627      2.00000
    247       0.7462      2.00000
    248       0.9032      2.00000
    249       3.2158      2.00000
    250       3.3066      2.00000
    251       3.4845      2.00000
    252       3.5279      2.00000
    253       3.5889      2.00000
    254       3.5924      2.00000
    255       3.6543      1.99999
    256       3.7066      1.99984
    257       3.7539      1.99812
    258       3.7977      1.98718
    259       3.9319      1.44558
    260       3.9450      1.31510
    261       4.1201      0.03844
    262       4.2026      0.00121
    263       4.2425      0.00014
    264       4.2741      0.00002
    265       4.3169      0.00000
    266       4.3606      0.00000
    267       4.3636      0.00000
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    269       4.4354      0.00000
    270       4.4767      0.00000
    271       4.5183      0.00000
    272       4.5267      0.00000
    273       4.5309      0.00000
    274       4.7052      0.00000
    275       4.7226      0.00000
    276       4.8866      0.00000
    277       4.8913      0.00000
    278       4.9882      0.00000
    279       5.0584      0.00000
    280       5.0834      0.00000
    281       5.2177      0.00000
    282       5.2384      0.00000
    283       5.4636      0.00000
    284       5.4821      0.00000
    285       5.7007      0.00000
    286       5.7030      0.00000
    287       5.7288      0.00000
    288       6.0133      0.00000
    289       6.0806      0.00000
    290       6.2332      0.00000
    291       6.2743      0.00000
    292       6.4465      0.00000
    293       6.5539      0.00000
    294       6.5563      0.00000
    295       6.6338      0.00000
    296       6.6615      0.00000
    297       6.7983      0.00000
    298       6.8781      0.00000
    299       6.8997      0.00000
    300       6.9070      0.00000
    301       6.9261      0.00000
    302       6.9471      0.00000
    303       6.9579      0.00000
    304       6.9684      0.00000

 k-point    38 :       0.1667    0.1250    0.0000
  band No.  band energies     occupation 
      1     -57.2658      2.00000
      2     -57.2411      2.00000
      3     -57.2150      2.00000
      4     -57.1951      2.00000
      5     -57.1904      2.00000
      6     -57.1607      2.00000
      7     -55.0394      2.00000
      8     -54.9725      2.00000
      9     -54.8635      2.00000
     10     -54.8526      2.00000
     11     -54.8477      2.00000
     12     -54.7893      2.00000
     13     -34.4786      2.00000
     14     -34.2404      2.00000
     15     -34.2222      2.00000
     16     -34.2164      2.00000
     17     -34.1692      2.00000
     18     -33.9641      2.00000
     19     -33.2772      2.00000
     20     -33.1578      2.00000
     21     -32.7053      2.00000
     22     -32.5677      2.00000
     23     -32.5417      2.00000
     24     -32.5075      2.00000
     25     -32.4789      2.00000
     26     -32.4768      2.00000
     27     -32.4253      2.00000
     28     -32.4194      2.00000
     29     -32.4110      2.00000
     30     -32.3866      2.00000
     31     -32.3809      2.00000
     32     -32.3677      2.00000
     33     -32.3602      2.00000
     34     -32.3556      2.00000
     35     -32.3477      2.00000
     36     -32.3432      2.00000
     37     -32.3392      2.00000
     38     -32.3375      2.00000
     39     -32.3353      2.00000
     40     -32.3281      2.00000
     41     -32.3203      2.00000
     42     -32.3108      2.00000
     43     -32.3006      2.00000
     44     -30.5237      2.00000
     45     -30.5177      2.00000
     46     -30.4965      2.00000
     47     -30.4879      2.00000
     48     -30.4875      2.00000
     49     -30.4091      2.00000
     50     -30.3945      2.00000
     51     -30.3922      2.00000
     52     -30.3904      2.00000
     53     -30.3794      2.00000
     54     -30.3648      2.00000
     55     -30.3625      2.00000
     56     -30.3496      2.00000
     57     -30.3431      2.00000
     58     -30.3194      2.00000
     59     -30.2906      2.00000
     60     -30.2323      2.00000
     61     -30.1863      2.00000
     62     -18.5741      2.00000
     63     -18.4731      2.00000
     64     -18.4228      2.00000
     65     -18.3967      2.00000
     66     -18.3382      2.00000
     67     -18.1403      2.00000
     68     -18.0545      2.00000
     69     -17.9459      2.00000
     70     -17.9271      2.00000
     71     -17.9087      2.00000
     72     -17.8497      2.00000
     73     -17.7233      2.00000
     74     -17.6653      2.00000
     75     -17.5956      2.00000
     76     -17.4557      2.00000
     77     -17.3168      2.00000
     78     -17.2010      2.00000
     79     -17.1962      2.00000
     80     -17.0751      2.00000
     81     -17.0272      2.00000
     82     -16.9297      2.00000
     83     -16.8849      2.00000
     84     -16.8664      2.00000
     85     -16.5635      2.00000
     86     -16.4266      2.00000
     87     -16.3686      2.00000
     88     -16.3083      2.00000
     89     -16.2132      2.00000
     90     -16.1040      2.00000
     91     -16.0795      2.00000
     92     -16.0176      2.00000
     93     -16.0161      2.00000
     94     -15.9924      2.00000
     95     -15.9647      2.00000
     96     -15.9383      2.00000
     97     -15.8588      2.00000
     98     -15.8060      2.00000
     99     -15.6854      2.00000
    100     -15.5475      2.00000
    101     -15.5438      2.00000
    102     -15.5374      2.00000
    103     -15.5312      2.00000
    104     -15.5116      2.00000
    105     -15.4722      2.00000
    106     -15.4697      2.00000
    107     -15.3973      2.00000
    108     -15.3595      2.00000
    109     -15.3229      2.00000
    110     -15.3117      2.00000
    111     -15.2938      2.00000
    112     -15.2719      2.00000
    113     -15.2625      2.00000
    114     -15.2416      2.00000
    115     -15.0988      2.00000
    116     -15.0870      2.00000
    117     -14.4796      2.00000
    118     -14.4604      2.00000
    119     -14.4350      2.00000
    120     -14.3353      2.00000
    121     -14.2439      2.00000
    122     -14.2113      2.00000
    123     -13.9813      2.00000
    124     -13.8561      2.00000
    125     -13.8333      2.00000
    126     -13.8206      2.00000
    127     -13.8061      2.00000
    128     -13.7580      2.00000
    129     -13.7469      2.00000
    130     -13.7173      2.00000
    131     -13.7066      2.00000
    132     -13.6554      2.00000
    133     -13.6383      2.00000
    134     -13.6150      2.00000
    135     -13.5489      2.00000
    136     -13.4803      2.00000
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    138      -4.3976      2.00000
    139      -4.0563      2.00000
    140      -3.7336      2.00000
    141      -3.6782      2.00000
    142      -3.5465      2.00000
    143      -3.4252      2.00000
    144      -3.2464      2.00000
    145      -3.1984      2.00000
    146      -3.1584      2.00000
    147      -3.1451      2.00000
    148      -3.0757      2.00000
    149      -3.0347      2.00000
    150      -3.0167      2.00000
    151      -2.9678      2.00000
    152      -2.9180      2.00000
    153      -2.8759      2.00000
    154      -2.8576      2.00000
    155      -2.8062      2.00000
    156      -2.7867      2.00000
    157      -2.7632      2.00000
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    159      -2.6848      2.00000
    160      -2.6824      2.00000
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    163      -2.5654      2.00000
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    165      -2.4434      2.00000
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    194      -1.4824      2.00000
    195      -1.4528      2.00000
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    197      -1.4033      2.00000
    198      -1.3984      2.00000
    199      -1.3785      2.00000
    200      -1.3649      2.00000
    201      -1.3410      2.00000
    202      -1.3015      2.00000
    203      -1.2837      2.00000
    204      -1.2475      2.00000
    205      -1.2306      2.00000
    206      -1.2023      2.00000
    207      -1.1925      2.00000
    208      -1.1858      2.00000
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    210      -1.1405      2.00000
    211      -1.0502      2.00000
    212      -1.0256      2.00000
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    216      -0.8502      2.00000
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    220      -0.5050      2.00000
    221      -0.4866      2.00000
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    225      -0.3297      2.00000
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    229      -0.0697      2.00000
    230       0.0073      2.00000
    231       0.0948      2.00000
    232       0.1101      2.00000
    233       0.1668      2.00000
    234       0.1875      2.00000
    235       0.2106      2.00000
    236       0.2716      2.00000
    237       0.3362      2.00000
    238       0.3927      2.00000
    239       0.4169      2.00000
    240       0.4256      2.00000
    241       0.4717      2.00000
    242       0.4815      2.00000
    243       0.5151      2.00000
    244       0.5413      2.00000
    245       0.6108      2.00000
    246       0.6218      2.00000
    247       0.6892      2.00000
    248       0.8734      2.00000
    249       3.2815      2.00000
    250       3.5608      2.00000
    251       3.5894      2.00000
    252       3.7311      1.99940
    253       3.8034      1.98399
    254       3.8248      1.96484
    255       3.8904      1.76126
    256       3.9236      1.52140
    257       3.9797      0.93285
    258       4.0068      0.63932
    259       4.0513      0.27261
    260       4.1108      0.05261
    261       4.2151      0.00064
    262       4.2657      0.00004
    263       4.3605      0.00000
    264       4.3909      0.00000
    265       4.4569      0.00000
    266       4.4785      0.00000
    267       4.5107      0.00000
    268       4.5274      0.00000
    269       4.5710      0.00000
    270       4.5973      0.00000
    271       4.6371      0.00000
    272       4.6485      0.00000
    273       4.6897      0.00000
    274       4.7393      0.00000
    275       4.8126      0.00000
    276       4.9146      0.00000
    277       4.9723      0.00000
    278       5.0691      0.00000
    279       5.0987      0.00000
    280       5.1579      0.00000
    281       5.2436      0.00000
    282       5.2938      0.00000
    283       5.4811      0.00000
    284       5.5145      0.00000
    285       5.7116      0.00000
    286       5.7328      0.00000
    287       5.8459      0.00000
    288       6.1987      0.00000
    289       6.2059      0.00000
    290       6.4056      0.00000
    291       6.4192      0.00000
    292       6.5994      0.00000
    293       6.6204      0.00000
    294       6.7306      0.00000
    295       6.7565      0.00000
    296       6.8269      0.00000
    297       6.9184      0.00000
    298       6.9582      0.00000
    299       7.0634      0.00000
    300       7.0805      0.00000
    301       7.1032      0.00000
    302       7.1113      0.00000
    303       7.1386      0.00000
    304       7.1590      0.00000

 k-point    39 :       0.2083    0.1250    0.0000
  band No.  band energies     occupation 
      1     -57.2656      2.00000
      2     -57.2409      2.00000
      3     -57.2148      2.00000
      4     -57.1949      2.00000
      5     -57.1902      2.00000
      6     -57.1605      2.00000
      7     -55.0388      2.00000
      8     -54.9719      2.00000
      9     -54.8629      2.00000
     10     -54.8520      2.00000
     11     -54.8472      2.00000
     12     -54.7887      2.00000
     13     -34.4765      2.00000
     14     -34.2381      2.00000
     15     -34.2199      2.00000
     16     -34.2139      2.00000
     17     -34.1668      2.00000
     18     -33.9617      2.00000
     19     -33.2750      2.00000
     20     -33.1553      2.00000
     21     -32.7021      2.00000
     22     -32.5642      2.00000
     23     -32.5391      2.00000
     24     -32.5042      2.00000
     25     -32.4812      2.00000
     26     -32.4772      2.00000
     27     -32.4317      2.00000
     28     -32.4237      2.00000
     29     -32.4119      2.00000
     30     -32.3936      2.00000
     31     -32.3822      2.00000
     32     -32.3720      2.00000
     33     -32.3652      2.00000
     34     -32.3579      2.00000
     35     -32.3530      2.00000
     36     -32.3506      2.00000
     37     -32.3417      2.00000
     38     -32.3386      2.00000
     39     -32.3358      2.00000
     40     -32.3299      2.00000
     41     -32.3215      2.00000
     42     -32.3114      2.00000
     43     -32.3010      2.00000
     44     -30.5547      2.00000
     45     -30.5509      2.00000
     46     -30.4957      2.00000
     47     -30.4871      2.00000
     48     -30.4869      2.00000
     49     -30.4424      2.00000
     50     -30.4276      2.00000
     51     -30.4252      2.00000
     52     -30.3901      2.00000
     53     -30.3831      2.00000
     54     -30.3784      2.00000
     55     -30.3639      2.00000
     56     -30.3615      2.00000
     57     -30.3429      2.00000
     58     -30.3184      2.00000
     59     -30.2901      2.00000
     60     -30.2314      2.00000
     61     -30.1855      2.00000
     62     -18.5118      2.00000
     63     -18.4011      2.00000
     64     -18.3831      2.00000
     65     -18.3661      2.00000
     66     -18.2959      2.00000
     67     -18.0979      2.00000
     68     -17.9552      2.00000
     69     -17.8491      2.00000
     70     -17.8286      2.00000
     71     -17.8128      2.00000
     72     -17.7544      2.00000
     73     -17.6977      2.00000
     74     -17.6027      2.00000
     75     -17.5607      2.00000
     76     -17.4638      2.00000
     77     -17.3150      2.00000
     78     -17.2062      2.00000
     79     -17.1538      2.00000
     80     -17.0976      2.00000
     81     -17.0015      2.00000
     82     -16.9044      2.00000
     83     -16.8484      2.00000
     84     -16.8065      2.00000
     85     -16.5707      2.00000
     86     -16.4845      2.00000
     87     -16.3605      2.00000
     88     -16.3086      2.00000
     89     -16.2161      2.00000
     90     -16.0933      2.00000
     91     -16.0813      2.00000
     92     -16.0112      2.00000
     93     -16.0032      2.00000
     94     -15.9911      2.00000
     95     -15.9673      2.00000
     96     -15.9220      2.00000
     97     -15.8801      2.00000
     98     -15.8100      2.00000
     99     -15.6839      2.00000
    100     -15.5805      2.00000
    101     -15.5486      2.00000
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    105     -15.4700      2.00000
    106     -15.4695      2.00000
    107     -15.3968      2.00000
    108     -15.3311      2.00000
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    110     -15.2841      2.00000
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    113     -15.2376      2.00000
    114     -15.2086      2.00000
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    116     -15.0555      2.00000
    117     -14.4982      2.00000
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    120     -14.3248      2.00000
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    123     -13.9775      2.00000
    124     -13.8474      2.00000
    125     -13.8362      2.00000
    126     -13.8048      2.00000
    127     -13.8017      2.00000
    128     -13.7575      2.00000
    129     -13.7383      2.00000
    130     -13.7202      2.00000
    131     -13.6957      2.00000
    132     -13.6385      2.00000
    133     -13.6154      2.00000
    134     -13.5943      2.00000
    135     -13.5262      2.00000
    136     -13.4754      2.00000
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    200      -1.4027      2.00000
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    239       0.3951      2.00000
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    250       3.6291      2.00000
    251       3.8923      1.75061
    252       3.9817      0.91048
    253       4.0160      0.55000
    254       4.0878      0.10668
    255       4.1125      0.04972
    256       4.1817      0.00327
    257       4.2318      0.00026
    258       4.2620      0.00005
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    260       4.3175      0.00000
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    266       4.6366      0.00000
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    297       7.0183      0.00000
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    299       7.2061      0.00000
    300       7.2458      0.00000
    301       7.2579      0.00000
    302       7.2823      0.00000
    303       7.3160      0.00000
    304       7.3186      0.00000

 k-point    40 :       0.2500    0.1250    0.0000
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      2     -57.2406      2.00000
      3     -57.2146      2.00000
      4     -57.1947      2.00000
      5     -57.1899      2.00000
      6     -57.1602      2.00000
      7     -55.0382      2.00000
      8     -54.9713      2.00000
      9     -54.8623      2.00000
     10     -54.8514      2.00000
     11     -54.8465      2.00000
     12     -54.7881      2.00000
     13     -34.4742      2.00000
     14     -34.2356      2.00000
     15     -34.2175      2.00000
     16     -34.2112      2.00000
     17     -34.1643      2.00000
     18     -33.9591      2.00000
     19     -33.2728      2.00000
     20     -33.1527      2.00000
     21     -32.6989      2.00000
     22     -32.5608      2.00000
     23     -32.5370      2.00000
     24     -32.5013      2.00000
     25     -32.4837      2.00000
     26     -32.4766      2.00000
     27     -32.4396      2.00000
     28     -32.4280      2.00000
     29     -32.4124      2.00000
     30     -32.4007      2.00000
     31     -32.3842      2.00000
     32     -32.3773      2.00000
     33     -32.3698      2.00000
     34     -32.3632      2.00000
     35     -32.3577      2.00000
     36     -32.3554      2.00000
     37     -32.3436      2.00000
     38     -32.3394      2.00000
     39     -32.3368      2.00000
     40     -32.3313      2.00000
     41     -32.3234      2.00000
     42     -32.3123      2.00000
     43     -32.3019      2.00000
     44     -30.5875      2.00000
     45     -30.5862      2.00000
     46     -30.4949      2.00000
     47     -30.4865      2.00000
     48     -30.4859      2.00000
     49     -30.4777      2.00000
     50     -30.4628      2.00000
     51     -30.4602      2.00000
     52     -30.4188      2.00000
     53     -30.3895      2.00000
     54     -30.3774      2.00000
     55     -30.3629      2.00000
     56     -30.3604      2.00000
     57     -30.3427      2.00000
     58     -30.3174      2.00000
     59     -30.2895      2.00000
     60     -30.2305      2.00000
     61     -30.1846      2.00000
     62     -18.4729      2.00000
     63     -18.3862      2.00000
     64     -18.3480      2.00000
     65     -18.3275      2.00000
     66     -18.2628      2.00000
     67     -18.0671      2.00000
     68     -17.8295      2.00000
     69     -17.7805      2.00000
     70     -17.7070      2.00000
     71     -17.6946      2.00000
     72     -17.6461      2.00000
     73     -17.6143      2.00000
     74     -17.5671      2.00000
     75     -17.4851      2.00000
     76     -17.4165      2.00000
     77     -17.3231      2.00000
     78     -17.2183      2.00000
     79     -17.1166      2.00000
     80     -17.1093      2.00000
     81     -16.9837      2.00000
     82     -16.8848      2.00000
     83     -16.8066      2.00000
     84     -16.7375      2.00000
     85     -16.5727      2.00000
     86     -16.5411      2.00000
     87     -16.3483      2.00000
     88     -16.3079      2.00000
     89     -16.2171      2.00000
     90     -16.0840      2.00000
     91     -16.0757      2.00000
     92     -16.0035      2.00000
     93     -15.9984      2.00000
     94     -15.9780      2.00000
     95     -15.9548      2.00000
     96     -15.9123      2.00000
     97     -15.8941      2.00000
     98     -15.8140      2.00000
     99     -15.6788      2.00000
    100     -15.6112      2.00000
    101     -15.5462      2.00000
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    105     -15.4657      2.00000
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    110     -15.2646      2.00000
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    114     -15.1595      2.00000
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    118     -14.4371      2.00000
    119     -14.4323      2.00000
    120     -14.3185      2.00000
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    122     -14.1012      2.00000
    123     -13.9718      2.00000
    124     -13.8529      2.00000
    125     -13.8303      2.00000
    126     -13.7990      2.00000
    127     -13.7795      2.00000
    128     -13.7561      2.00000
    129     -13.7325      2.00000
    130     -13.7235      2.00000
    131     -13.6823      2.00000
    132     -13.6299      2.00000
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    138      -4.4129      2.00000
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    142      -3.8304      2.00000
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    144      -3.6735      2.00000
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    232       0.0441      2.00000
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    234       0.1675      2.00000
    235       0.2295      2.00000
    236       0.2393      2.00000
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    238       0.3249      2.00000
    239       0.3731      2.00000
    240       0.3969      2.00000
    241       0.4256      2.00000
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    245       0.6740      2.00000
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    247       0.8319      2.00000
    248       0.8661      2.00000
    249       3.3646      2.00000
    250       3.6709      1.99998
    251       4.0250      0.46819
    252       4.2474      0.00011
    253       4.2771      0.00002
    254       4.3248      0.00000
    255       4.3935      0.00000
    256       4.4124      0.00000
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    258       4.4945      0.00000
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    260       4.5543      0.00000
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    262       4.6109      0.00000
    263       4.6492      0.00000
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    266       4.8061      0.00000
    267       4.8479      0.00000
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    271       4.9671      0.00000
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    273       5.0027      0.00000
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    275       5.0724      0.00000
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    280       5.3528      0.00000
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    282       5.5008      0.00000
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    284       5.6558      0.00000
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    287       6.1836      0.00000
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    297       7.2116      0.00000
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    299       7.2874      0.00000
    300       7.3787      0.00000
    301       7.4282      0.00000
    302       7.4461      0.00000
    303       7.4576      0.00000
    304       7.4921      0.00000

 k-point    41 :       0.2917    0.1250    0.0000
  band No.  band energies     occupation 
      1     -57.2652      2.00000
      2     -57.2404      2.00000
      3     -57.2143      2.00000
      4     -57.1945      2.00000
      5     -57.1897      2.00000
      6     -57.1600      2.00000
      7     -55.0376      2.00000
      8     -54.9707      2.00000
      9     -54.8617      2.00000
     10     -54.8508      2.00000
     11     -54.8459      2.00000
     12     -54.7875      2.00000
     13     -34.4719      2.00000
     14     -34.2332      2.00000
     15     -34.2151      2.00000
     16     -34.2085      2.00000
     17     -34.1617      2.00000
     18     -33.9565      2.00000
     19     -33.2705      2.00000
     20     -33.1501      2.00000
     21     -32.6959      2.00000
     22     -32.5578      2.00000
     23     -32.5358      2.00000
     24     -32.4997      2.00000
     25     -32.4862      2.00000
     26     -32.4742      2.00000
     27     -32.4477      2.00000
     28     -32.4323      2.00000
     29     -32.4130      2.00000
     30     -32.4073      2.00000
     31     -32.3874      2.00000
     32     -32.3822      2.00000
     33     -32.3752      2.00000
     34     -32.3695      2.00000
     35     -32.3610      2.00000
     36     -32.3576      2.00000
     37     -32.3462      2.00000
     38     -32.3398      2.00000
     39     -32.3379      2.00000
     40     -32.3318      2.00000
     41     -32.3257      2.00000
     42     -32.3132      2.00000
     43     -32.3033      2.00000
     44     -30.6210      2.00000
     45     -30.6199      2.00000
     46     -30.5125      2.00000
     47     -30.4977      2.00000
     48     -30.4953      2.00000
     49     -30.4934      2.00000
     50     -30.4859      2.00000
     51     -30.4849      2.00000
     52     -30.4540      2.00000
     53     -30.3891      2.00000
     54     -30.3763      2.00000
     55     -30.3619      2.00000
     56     -30.3594      2.00000
     57     -30.3425      2.00000
     58     -30.3163      2.00000
     59     -30.2890      2.00000
     60     -30.2296      2.00000
     61     -30.1837      2.00000
     62     -18.4610      2.00000
     63     -18.3981      2.00000
     64     -18.3302      2.00000
     65     -18.2868      2.00000
     66     -18.2341      2.00000
     67     -18.0441      2.00000
     68     -17.7671      2.00000
     69     -17.6874      2.00000
     70     -17.6385      2.00000
     71     -17.5643      2.00000
     72     -17.5293      2.00000
     73     -17.5002      2.00000
     74     -17.4722      2.00000
     75     -17.4222      2.00000
     76     -17.3373      2.00000
     77     -17.2760      2.00000
     78     -17.2327      2.00000
     79     -17.1299      2.00000
     80     -17.0743      2.00000
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     84     -16.6643      2.00000
     85     -16.5927      2.00000
     86     -16.5658      2.00000
     87     -16.3344      2.00000
     88     -16.3053      2.00000
     89     -16.2149      2.00000
     90     -16.0804      2.00000
     91     -16.0608      2.00000
     92     -16.0022      2.00000
     93     -15.9896      2.00000
     94     -15.9467      2.00000
     95     -15.9411      2.00000
     96     -15.9199      2.00000
     97     -15.8878      2.00000
     98     -15.8177      2.00000
     99     -15.6719      2.00000
    100     -15.6334      2.00000
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    116     -14.9994      2.00000
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 k-point    42 :       0.3333    0.1250    0.0000
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      2     -57.2402      2.00000
      3     -57.2141      2.00000
      4     -57.1943      2.00000
      5     -57.1895      2.00000
      6     -57.1598      2.00000
      7     -55.0370      2.00000
      8     -54.9701      2.00000
      9     -54.8611      2.00000
     10     -54.8502      2.00000
     11     -54.8453      2.00000
     12     -54.7869      2.00000
     13     -34.4698      2.00000
     14     -34.2309      2.00000
     15     -34.2129      2.00000
     16     -34.2059      2.00000
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     20     -33.1476      2.00000
     21     -32.6933      2.00000
     22     -32.5556      2.00000
     23     -32.5358      2.00000
     24     -32.4996      2.00000
     25     -32.4885      2.00000
     26     -32.4697      2.00000
     27     -32.4552      2.00000
     28     -32.4364      2.00000
     29     -32.4150      2.00000
     30     -32.4115      2.00000
     31     -32.3922      2.00000
     32     -32.3861      2.00000
     33     -32.3807      2.00000
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     35     -32.3633      2.00000
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     37     -32.3493      2.00000
     38     -32.3400      2.00000
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     40     -32.3320      2.00000
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     42     -32.3142      2.00000
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     44     -30.6530      2.00000
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     47     -30.5297      2.00000
     48     -30.5264      2.00000
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     50     -30.4865      2.00000
     51     -30.4855      2.00000
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     60     -30.2287      2.00000
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     63     -18.4112      2.00000
     64     -18.3259      2.00000
     65     -18.2598      2.00000
     66     -18.2068      2.00000
     67     -18.0261      2.00000
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     69     -17.6450      2.00000
     70     -17.5370      2.00000
     71     -17.5055      2.00000
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     78     -17.1678      2.00000
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     83     -16.7236      2.00000
     84     -16.6369      2.00000
     85     -16.5920      2.00000
     86     -16.5481      2.00000
     87     -16.3219      2.00000
     88     -16.3007      2.00000
     89     -16.2083      2.00000
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     91     -16.0475      2.00000
     92     -15.9914      2.00000
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    303       7.7826      0.00000
    304       7.9024      0.00000

 k-point    43 :       0.3750    0.1250    0.0000
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      3     -57.2140      2.00000
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     10     -54.8497      2.00000
     11     -54.8448      2.00000
     12     -54.7864      2.00000
     13     -34.4680      2.00000
     14     -34.2289      2.00000
     15     -34.2110      2.00000
     16     -34.2038      2.00000
     17     -34.1573      2.00000
     18     -33.9520      2.00000
     19     -33.2667      2.00000
     20     -33.1456      2.00000
     21     -32.6913      2.00000
     22     -32.5543      2.00000
     23     -32.5365      2.00000
     24     -32.4999      2.00000
     25     -32.4908      2.00000
     26     -32.4641      2.00000
     27     -32.4614      2.00000
     28     -32.4402      2.00000
     29     -32.4187      2.00000
     30     -32.4123      2.00000
     31     -32.3983      2.00000
     32     -32.3887      2.00000
     33     -32.3852      2.00000
     34     -32.3763      2.00000
     35     -32.3657      2.00000
     36     -32.3597      2.00000
     37     -32.3518      2.00000
     38     -32.3419      2.00000
     39     -32.3372      2.00000
     40     -32.3321      2.00000
     41     -32.3301      2.00000
     42     -32.3152      2.00000
     43     -32.3067      2.00000
     44     -30.6802      2.00000
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     47     -30.5570      2.00000
     48     -30.5532      2.00000
     49     -30.5139      2.00000
     50     -30.4925      2.00000
     51     -30.4850      2.00000
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     53     -30.3884      2.00000
     54     -30.3746      2.00000
     55     -30.3602      2.00000
     56     -30.3575      2.00000
     57     -30.3421      2.00000
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     59     -30.2880      2.00000
     60     -30.2279      2.00000
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     63     -18.4236      2.00000
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     65     -18.2451      2.00000
     66     -18.1829      2.00000
     67     -18.0118      2.00000
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     69     -17.6422      2.00000
     70     -17.5154      2.00000
     71     -17.4048      2.00000
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     75     -17.2403      2.00000
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     80     -16.9861      2.00000
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     86     -16.5167      2.00000
     87     -16.3139      2.00000
     88     -16.2953      2.00000
     89     -16.1970      2.00000
     90     -16.0697      2.00000
     91     -16.0355      2.00000
     92     -15.9830      2.00000
     93     -15.9641      2.00000
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     96     -15.8914      2.00000
     97     -15.8481      2.00000
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 k-point    44 :       0.4167    0.1250    0.0000
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      2     -57.2399      2.00000
      3     -57.2138      2.00000
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      5     -57.1892      2.00000
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      7     -55.0362      2.00000
      8     -54.9692      2.00000
      9     -54.8602      2.00000
     10     -54.8493      2.00000
     11     -54.8444      2.00000
     12     -54.7860      2.00000
     13     -34.4666      2.00000
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     15     -34.2095      2.00000
     16     -34.2021      2.00000
     17     -34.1557      2.00000
     18     -33.9504      2.00000
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     21     -32.6899      2.00000
     22     -32.5537      2.00000
     23     -32.5376      2.00000
     24     -32.5000      2.00000
     25     -32.4930      2.00000
     26     -32.4661      2.00000
     27     -32.4585      2.00000
     28     -32.4434      2.00000
     29     -32.4205      2.00000
     30     -32.4126      2.00000
     31     -32.4047      2.00000
     32     -32.3902      2.00000
     33     -32.3883      2.00000
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     35     -32.3695      2.00000
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     37     -32.3529      2.00000
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     39     -32.3355      2.00000
     40     -32.3323      2.00000
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     44     -30.7009      2.00000
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     48     -30.5737      2.00000
     49     -30.5348      2.00000
     50     -30.4920      2.00000
     51     -30.4846      2.00000
     52     -30.4824      2.00000
     53     -30.3881      2.00000
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     55     -30.3596      2.00000
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     60     -30.2274      2.00000
     61     -30.1815      2.00000
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     63     -18.4344      2.00000
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     65     -18.2375      2.00000
     66     -18.1652      2.00000
     67     -18.0011      2.00000
     68     -17.7502      2.00000
     69     -17.6413      2.00000
     70     -17.5178      2.00000
     71     -17.3743      2.00000
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     80     -16.9894      2.00000
     81     -16.8556      2.00000
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     83     -16.6973      2.00000
     84     -16.6729      2.00000
     85     -16.4963      2.00000
     86     -16.4650      2.00000
     87     -16.3123      2.00000
     88     -16.2907      2.00000
     89     -16.1816      2.00000
     90     -16.0626      2.00000
     91     -16.0272      2.00000
     92     -15.9801      2.00000
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     95     -15.9006      2.00000
     96     -15.8889      2.00000
     97     -15.8227      2.00000
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    247       1.1136      2.00000
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    302       7.9128      0.00000
    303       8.0070      0.00000
    304       8.1155      0.00000

 k-point    45 :       0.4583    0.1250    0.0000
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      3     -57.2137      2.00000
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     10     -54.8491      2.00000
     11     -54.8442      2.00000
     12     -54.7857      2.00000
     13     -34.4657      2.00000
     14     -34.2264      2.00000
     15     -34.2086      2.00000
     16     -34.2010      2.00000
     17     -34.1547      2.00000
     18     -33.9494      2.00000
     19     -33.2645      2.00000
     20     -33.1430      2.00000
     21     -32.6892      2.00000
     22     -32.5536      2.00000
     23     -32.5385      2.00000
     24     -32.4994      2.00000
     25     -32.4952      2.00000
     26     -32.4690      2.00000
     27     -32.4539      2.00000
     28     -32.4462      2.00000
     29     -32.4195      2.00000
     30     -32.4127      2.00000
     31     -32.4106      2.00000
     32     -32.3930      2.00000
     33     -32.3876      2.00000
     34     -32.3780      2.00000
     35     -32.3735      2.00000
     36     -32.3569      2.00000
     37     -32.3532      2.00000
     38     -32.3483      2.00000
     39     -32.3340      2.00000
     40     -32.3326      2.00000
     41     -32.3314      2.00000
     42     -32.3175      2.00000
     43     -32.3092      2.00000
     44     -30.7138      2.00000
     45     -30.7067      2.00000
     46     -30.6055      2.00000
     47     -30.5907      2.00000
     48     -30.5865      2.00000
     49     -30.5479      2.00000
     50     -30.4917      2.00000
     51     -30.4844      2.00000
     52     -30.4820      2.00000
     53     -30.3880      2.00000
     54     -30.3735      2.00000
     55     -30.3592      2.00000
     56     -30.3564      2.00000
     57     -30.3419      2.00000
     58     -30.3135      2.00000
     59     -30.2874      2.00000
     60     -30.2270      2.00000
     61     -30.1812      2.00000
     62     -18.5132      2.00000
     63     -18.4418      2.00000
     64     -18.3334      2.00000
     65     -18.2340      2.00000
     66     -18.1545      2.00000
     67     -17.9943      2.00000
     68     -17.7481      2.00000
     69     -17.6409      2.00000
     70     -17.5196      2.00000
     71     -17.3798      2.00000
     72     -17.3027      2.00000
     73     -17.2425      2.00000
     74     -17.1944      2.00000
     75     -17.1378      2.00000
     76     -17.0674      2.00000
     77     -17.0523      2.00000
     78     -16.9980      2.00000
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     80     -16.9407      2.00000
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    250       3.8284      1.96013
    251       4.1655      0.00669
    252       4.3691      0.00000
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    254       4.6841      0.00000
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    256       5.0440      0.00000
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    301       7.9816      0.00000
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    304       8.1361      0.00000

 k-point    46 :       0.5000    0.1250    0.0000
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      2     -57.2398      2.00000
      3     -57.2137      2.00000
      4     -57.1938      2.00000
      5     -57.1891      2.00000
      6     -57.1594      2.00000
      7     -55.0359      2.00000
      8     -54.9689      2.00000
      9     -54.8599      2.00000
     10     -54.8490      2.00000
     11     -54.8441      2.00000
     12     -54.7856      2.00000
     13     -34.4654      2.00000
     14     -34.2261      2.00000
     15     -34.2082      2.00000
     16     -34.2007      2.00000
     17     -34.1544      2.00000
     18     -33.9491      2.00000
     19     -33.2642      2.00000
     20     -33.1427      2.00000
     21     -32.6889      2.00000
     22     -32.5536      2.00000
     23     -32.5389      2.00000
     24     -32.4987      2.00000
     25     -32.4964      2.00000
     26     -32.4700      2.00000
     27     -32.4514      2.00000
     28     -32.4482      2.00000
     29     -32.4167      2.00000
     30     -32.4149      2.00000
     31     -32.4127      2.00000
     32     -32.3943      2.00000
     33     -32.3867      2.00000
     34     -32.3780      2.00000
     35     -32.3756      2.00000
     36     -32.3554      2.00000
     37     -32.3528      2.00000
     38     -32.3506      2.00000
     39     -32.3334      2.00000
     40     -32.3326      2.00000
     41     -32.3314      2.00000
     42     -32.3180      2.00000
     43     -32.3095      2.00000
     44     -30.7182      2.00000
     45     -30.7109      2.00000
     46     -30.6099      2.00000
     47     -30.5951      2.00000
     48     -30.5908      2.00000
     49     -30.5523      2.00000
     50     -30.4916      2.00000
     51     -30.4843      2.00000
     52     -30.4819      2.00000
     53     -30.3879      2.00000
     54     -30.3734      2.00000
     55     -30.3590      2.00000
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     57     -30.3419      2.00000
     58     -30.3133      2.00000
     59     -30.2873      2.00000
     60     -30.2269      2.00000
     61     -30.1810      2.00000
     62     -18.5171      2.00000
     63     -18.4444      2.00000
     64     -18.3345      2.00000
     65     -18.2329      2.00000
     66     -18.1509      2.00000
     67     -17.9920      2.00000
     68     -17.7475      2.00000
     69     -17.6407      2.00000
     70     -17.5202      2.00000
     71     -17.3817      2.00000
     72     -17.3057      2.00000
     73     -17.2211      2.00000
     74     -17.1975      2.00000
     75     -17.1165      2.00000
     76     -17.0540      2.00000
     77     -17.0442      2.00000
     78     -16.9950      2.00000
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     80     -16.9153      2.00000
     81     -16.8449      2.00000
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     83     -16.7177      2.00000
     84     -16.6598      2.00000
     85     -16.4667      2.00000
     86     -16.4083      2.00000
     87     -16.3193      2.00000
     88     -16.2873      2.00000
     89     -16.1602      2.00000
     90     -16.0520      2.00000
     91     -16.0283      2.00000
     92     -15.9829      2.00000
     93     -15.9438      2.00000
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     95     -15.9196      2.00000
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    232      -0.0991      2.00000
    233       0.0231      2.00000
    234       0.0256      2.00000
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    238       0.2074      2.00000
    239       0.2119      2.00000
    240       0.2429      2.00000
    241       0.2539      2.00000
    242       0.3161      2.00000
    243       0.4424      2.00000
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    245       0.6435      2.00000
    246       0.8894      2.00000
    247       1.1494      2.00000
    248       1.3558      2.00000
    249       3.5336      2.00000
    250       3.8341      1.95164
    251       4.1703      0.00542
    252       4.3723      0.00000
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    254       4.6877      0.00000
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    256       5.0472      0.00000
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    260       5.5667      0.00000
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    263       5.6740      0.00000
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    266       5.7547      0.00000
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    271       5.7912      0.00000
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    273       5.8283      0.00000
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    278       5.8997      0.00000
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    280       5.9975      0.00000
    281       6.0517      0.00000
    282       6.1375      0.00000
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    299       7.9950      0.00000
    300       8.0174      0.00000
    301       8.0220      0.00000
    302       8.0237      0.00000
    303       8.1164      0.00000
    304       8.1360      0.00000

 k-point    47 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -57.2656      2.00000
      2     -57.2409      2.00000
      3     -57.2148      2.00000
      4     -57.1949      2.00000
      5     -57.1902      2.00000
      6     -57.1605      2.00000
      7     -55.0389      2.00000
      8     -54.9720      2.00000
      9     -54.8630      2.00000
     10     -54.8521      2.00000
     11     -54.8472      2.00000
     12     -54.7888      2.00000
     13     -34.4768      2.00000
     14     -34.2384      2.00000
     15     -34.2202      2.00000
     16     -34.2143      2.00000
     17     -34.1672      2.00000
     18     -33.9621      2.00000
     19     -33.2752      2.00000
     20     -33.1556      2.00000
     21     -32.7024      2.00000
     22     -32.5643      2.00000
     23     -32.5390      2.00000
     24     -32.5042      2.00000
     25     -32.4805      2.00000
     26     -32.4759      2.00000
     27     -32.4270      2.00000
     28     -32.4235      2.00000
     29     -32.4149      2.00000
     30     -32.3885      2.00000
     31     -32.3863      2.00000
     32     -32.3698      2.00000
     33     -32.3632      2.00000
     34     -32.3597      2.00000
     35     -32.3491      2.00000
     36     -32.3441      2.00000
     37     -32.3437      2.00000
     38     -32.3433      2.00000
     39     -32.3418      2.00000
     40     -32.3306      2.00000
     41     -32.3211      2.00000
     42     -32.3109      2.00000
     43     -32.3006      2.00000
     44     -30.5230      2.00000
     45     -30.5230      2.00000
     46     -30.5173      2.00000
     47     -30.5164      2.00000
     48     -30.4875      2.00000
     49     -30.4087      2.00000
     50     -30.4081      2.00000
     51     -30.3942      2.00000
     52     -30.3933      2.00000
     53     -30.3913      2.00000
     54     -30.3911      2.00000
     55     -30.3900      2.00000
     56     -30.3489      2.00000
     57     -30.3485      2.00000
     58     -30.3427      2.00000
     59     -30.2901      2.00000
     60     -30.2315      2.00000
     61     -30.1856      2.00000
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    250       3.6425      2.00000
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    252       3.8684      1.86362
    253       3.9362      1.40390
    254       4.0265      0.45570
    255       4.0965      0.08248
    256       4.1014      0.07103
    257       4.1597      0.00854
    258       4.1803      0.00348
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    260       4.2667      0.00003
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 k-point    48 :       0.2083    0.1667    0.0000
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      2     -57.2407      2.00000
      3     -57.2146      2.00000
      4     -57.1947      2.00000
      5     -57.1900      2.00000
      6     -57.1603      2.00000
      7     -55.0383      2.00000
      8     -54.9714      2.00000
      9     -54.8624      2.00000
     10     -54.8515      2.00000
     11     -54.8467      2.00000
     12     -54.7882      2.00000
     13     -34.4746      2.00000
     14     -34.2361      2.00000
     15     -34.2179      2.00000
     16     -34.2118      2.00000
     17     -34.1648      2.00000
     18     -33.9596      2.00000
     19     -33.2730      2.00000
     20     -33.1530      2.00000
     21     -32.6990      2.00000
     22     -32.5606      2.00000
     23     -32.5361      2.00000
     24     -32.5006      2.00000
     25     -32.4825      2.00000
     26     -32.4748      2.00000
     27     -32.4321      2.00000
     28     -32.4272      2.00000
     29     -32.4175      2.00000
     30     -32.3947      2.00000
     31     -32.3882      2.00000
     32     -32.3735      2.00000
     33     -32.3678      2.00000
     34     -32.3629      2.00000
     35     -32.3531      2.00000
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     37     -32.3476      2.00000
     38     -32.3459      2.00000
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     40     -32.3335      2.00000
     41     -32.3227      2.00000
     42     -32.3115      2.00000
     43     -32.3012      2.00000
     44     -30.5540      2.00000
     45     -30.5502      2.00000
     46     -30.5222      2.00000
     47     -30.5159      2.00000
     48     -30.4870      2.00000
     49     -30.4417      2.00000
     50     -30.4269      2.00000
     51     -30.4244      2.00000
     52     -30.4074      2.00000
     53     -30.3927      2.00000
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     55     -30.3895      2.00000
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     59     -30.2895      2.00000
     60     -30.2306      2.00000
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     63     -18.3017      2.00000
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     66     -18.1987      2.00000
     67     -18.0031      2.00000
     68     -17.9292      2.00000
     69     -17.8280      2.00000
     70     -17.7983      2.00000
     71     -17.7758      2.00000
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     78     -17.1978      2.00000
     79     -17.1061      2.00000
     80     -17.0951      2.00000
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     84     -16.7506      2.00000
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     86     -16.4989      2.00000
     87     -16.3666      2.00000
     88     -16.3079      2.00000
     89     -16.2077      2.00000
     90     -16.0943      2.00000
     91     -16.0728      2.00000
     92     -16.0085      2.00000
     93     -15.9984      2.00000
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    220      -0.7462      2.00000
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    232       0.1055      2.00000
    233       0.1221      2.00000
    234       0.2260      2.00000
    235       0.3056      2.00000
    236       0.3510      2.00000
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    238       0.3954      2.00000
    239       0.4406      2.00000
    240       0.4615      2.00000
    241       0.4966      2.00000
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    243       0.5390      2.00000
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    245       0.6338      2.00000
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    247       0.7006      2.00000
    248       0.8117      2.00000
    249       3.6024      2.00000
    250       3.8627      1.88360
    251       3.9292      1.47095
    252       4.1145      0.04647
    253       4.1647      0.00690
    254       4.1934      0.00189
    255       4.2770      0.00002
    256       4.3444      0.00000
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    260       4.4660      0.00000
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    280       5.3078      0.00000
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    300       7.3872      0.00000
    301       7.4292      0.00000
    302       7.5056      0.00000
    303       7.5558      0.00000
    304       7.5707      0.00000

 k-point    49 :       0.2500    0.1667    0.0000
  band No.  band energies     occupation 
      1     -57.2652      2.00000
      2     -57.2405      2.00000
      3     -57.2144      2.00000
      4     -57.1945      2.00000
      5     -57.1898      2.00000
      6     -57.1601      2.00000
      7     -55.0377      2.00000
      8     -54.9708      2.00000
      9     -54.8618      2.00000
     10     -54.8509      2.00000
     11     -54.8460      2.00000
     12     -54.7876      2.00000
     13     -34.4723      2.00000
     14     -34.2336      2.00000
     15     -34.2155      2.00000
     16     -34.2091      2.00000
     17     -34.1622      2.00000
     18     -33.9570      2.00000
     19     -33.2706      2.00000
     20     -33.1503      2.00000
     21     -32.6956      2.00000
     22     -32.5569      2.00000
     23     -32.5337      2.00000
     24     -32.4975      2.00000
     25     -32.4846      2.00000
     26     -32.4729      2.00000
     27     -32.4400      2.00000
     28     -32.4303      2.00000
     29     -32.4192      2.00000
     30     -32.4017      2.00000
     31     -32.3899      2.00000
     32     -32.3786      2.00000
     33     -32.3722      2.00000
     34     -32.3668      2.00000
     35     -32.3595      2.00000
     36     -32.3578      2.00000
     37     -32.3495      2.00000
     38     -32.3470      2.00000
     39     -32.3433      2.00000
     40     -32.3365      2.00000
     41     -32.3252      2.00000
     42     -32.3125      2.00000
     43     -32.3024      2.00000
     44     -30.5868      2.00000
     45     -30.5855      2.00000
     46     -30.5213      2.00000
     47     -30.5150      2.00000
     48     -30.4865      2.00000
     49     -30.4770      2.00000
     50     -30.4621      2.00000
     51     -30.4594      2.00000
     52     -30.4182      2.00000
     53     -30.4064      2.00000
     54     -30.3918      2.00000
     55     -30.3893      2.00000
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     59     -30.2888      2.00000
     60     -30.2297      2.00000
     61     -30.1838      2.00000
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     63     -18.2894      2.00000
     64     -18.2358      2.00000
     65     -18.2120      2.00000
     66     -18.1503      2.00000
     67     -17.9583      2.00000
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    200      -1.3973      2.00000
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    215      -1.0542      2.00000
    216      -1.0435      2.00000
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    233       0.1191      2.00000
    234       0.2199      2.00000
    235       0.3032      2.00000
    236       0.3412      2.00000
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    238       0.3970      2.00000
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    240       0.4525      2.00000
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    245       0.6768      2.00000
    246       0.7554      2.00000
    247       0.8180      2.00000
    248       0.8688      2.00000
    249       3.6476      2.00000
    250       3.9080      1.64697
    251       4.2096      0.00085
    252       4.2777      0.00002
    253       4.4199      0.00000
    254       4.4397      0.00000
    255       4.4688      0.00000
    256       4.5581      0.00000
    257       4.5618      0.00000
    258       4.6145      0.00000
    259       4.6354      0.00000
    260       4.6898      0.00000
    261       4.7040      0.00000
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    264       4.7995      0.00000
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    266       4.8788      0.00000
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    270       5.0121      0.00000
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    273       5.0922      0.00000
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    276       5.1738      0.00000
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    280       5.3924      0.00000
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    282       5.5377      0.00000
    283       5.5865      0.00000
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    286       5.8627      0.00000
    287       6.3020      0.00000
    288       6.6494      0.00000
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    290       6.8583      0.00000
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    292       7.0392      0.00000
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    296       7.2964      0.00000
    297       7.3184      0.00000
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    299       7.5210      0.00000
    300       7.5579      0.00000
    301       7.5691      0.00000
    302       7.6204      0.00000
    303       7.6972      0.00000
    304       7.7094      0.00000

 k-point    50 :       0.2917    0.1667    0.0000
  band No.  band energies     occupation 
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      2     -57.2402      2.00000
      3     -57.2142      2.00000
      4     -57.1943      2.00000
      5     -57.1895      2.00000
      6     -57.1598      2.00000
      7     -55.0371      2.00000
      8     -54.9702      2.00000
      9     -54.8612      2.00000
     10     -54.8503      2.00000
     11     -54.8454      2.00000
     12     -54.7870      2.00000
     13     -34.4700      2.00000
     14     -34.2311      2.00000
     15     -34.2131      2.00000
     16     -34.2064      2.00000
     17     -34.1596      2.00000
     18     -33.9544      2.00000
     19     -33.2682      2.00000
     20     -33.1476      2.00000
     21     -32.6923      2.00000
     22     -32.5535      2.00000
     23     -32.5321      2.00000
     24     -32.4958      2.00000
     25     -32.4865      2.00000
     26     -32.4697      2.00000
     27     -32.4482      2.00000
     28     -32.4337      2.00000
     29     -32.4203      2.00000
     30     -32.4083      2.00000
     31     -32.3919      2.00000
     32     -32.3840      2.00000
     33     -32.3773      2.00000
     34     -32.3720      2.00000
     35     -32.3643      2.00000
     36     -32.3618      2.00000
     37     -32.3503      2.00000
     38     -32.3481      2.00000
     39     -32.3440      2.00000
     40     -32.3388      2.00000
     41     -32.3284      2.00000
     42     -32.3137      2.00000
     43     -32.3039      2.00000
     44     -30.6204      2.00000
     45     -30.6193      2.00000
     46     -30.5204      2.00000
     47     -30.5140      2.00000
     48     -30.5118      2.00000
     49     -30.4970      2.00000
     50     -30.4940      2.00000
     51     -30.4859      2.00000
     52     -30.4534      2.00000
     53     -30.4054      2.00000
     54     -30.3909      2.00000
     55     -30.3884      2.00000
     56     -30.3882      2.00000
     57     -30.3458      2.00000
     58     -30.3418      2.00000
     59     -30.2882      2.00000
     60     -30.2287      2.00000
     61     -30.1828      2.00000
     62     -18.3447      2.00000
     63     -18.2916      2.00000
     64     -18.2132      2.00000
     65     -18.1629      2.00000
     66     -18.1119      2.00000
     67     -17.9268      2.00000
     68     -17.7363      2.00000
     69     -17.6773      2.00000
     70     -17.6158      2.00000
     71     -17.5431      2.00000
     72     -17.5106      2.00000
     73     -17.4920      2.00000
     74     -17.4667      2.00000
     75     -17.4110      2.00000
     76     -17.3189      2.00000
     77     -17.2631      2.00000
     78     -17.2149      2.00000
     79     -17.1023      2.00000
     80     -17.0196      2.00000
     81     -16.9321      2.00000
     82     -16.8207      2.00000
     83     -16.7098      2.00000
     84     -16.6049      2.00000
     85     -16.5758      2.00000
     86     -16.5440      2.00000
     87     -16.3447      2.00000
     88     -16.3034      2.00000
     89     -16.1969      2.00000
     90     -16.0691      2.00000
     91     -16.0580      2.00000
     92     -15.9876      2.00000
     93     -15.9806      2.00000
     94     -15.9499      2.00000
     95     -15.9394      2.00000
     96     -15.9133      2.00000
     97     -15.8794      2.00000
     98     -15.8272      2.00000
     99     -15.6937      2.00000
    100     -15.6269      2.00000
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    106     -15.4638      2.00000
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    109     -15.2665      2.00000
    110     -15.2559      2.00000
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    112     -15.2270      2.00000
    113     -15.2117      2.00000
    114     -15.1266      2.00000
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    116     -15.0010      2.00000
    117     -14.5600      2.00000
    118     -14.4415      2.00000
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    120     -14.3379      2.00000
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    122     -14.0641      2.00000
    123     -13.9751      2.00000
    124     -13.8738      2.00000
    125     -13.8374      2.00000
    126     -13.8118      2.00000
    127     -13.7777      2.00000
    128     -13.7616      2.00000
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    130     -13.7178      2.00000
    131     -13.6623      2.00000
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    144      -4.0262      2.00000
    145      -3.9912      2.00000
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    150      -3.6647      2.00000
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    160      -3.1149      2.00000
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    162      -3.0024      2.00000
    163      -2.8922      2.00000
    164      -2.8678      2.00000
    165      -2.8000      2.00000
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    180      -2.2181      2.00000
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    182      -2.1000      2.00000
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    185      -1.9702      2.00000
    186      -1.9207      2.00000
    187      -1.8621      2.00000
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    190      -1.7826      2.00000
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    192      -1.6831      2.00000
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    194      -1.6205      2.00000
    195      -1.5766      2.00000
    196      -1.5485      2.00000
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    198      -1.5048      2.00000
    199      -1.4451      2.00000
    200      -1.4298      2.00000
    201      -1.4212      2.00000
    202      -1.4076      2.00000
    203      -1.3896      2.00000
    204      -1.3717      2.00000
    205      -1.3482      2.00000
    206      -1.3372      2.00000
    207      -1.3338      2.00000
    208      -1.3170      2.00000
    209      -1.2942      2.00000
    210      -1.2708      2.00000
    211      -1.2484      2.00000
    212      -1.2164      2.00000
    213      -1.1992      2.00000
    214      -1.1445      2.00000
    215      -1.0856      2.00000
    216      -1.0456      2.00000
    217      -0.9646      2.00000
    218      -0.9422      2.00000
    219      -0.8983      2.00000
    220      -0.8578      2.00000
    221      -0.8127      2.00000
    222      -0.7737      2.00000
    223      -0.6938      2.00000
    224      -0.6132      2.00000
    225      -0.5395      2.00000
    226      -0.5163      2.00000
    227      -0.4028      2.00000
    228      -0.3765      2.00000
    229      -0.2804      2.00000
    230      -0.1875      2.00000
    231       0.0545      2.00000
    232       0.0854      2.00000
    233       0.1116      2.00000
    234       0.1970      2.00000
    235       0.2919      2.00000
    236       0.3272      2.00000
    237       0.3573      2.00000
    238       0.3964      2.00000
    239       0.4071      2.00000
    240       0.4426      2.00000
    241       0.4441      2.00000
    242       0.4746      2.00000
    243       0.5162      2.00000
    244       0.6020      2.00000
    245       0.6950      2.00000
    246       0.7838      2.00000
    247       0.9118      2.00000
    248       1.0204      2.00000
    249       3.6896      1.99994
    250       3.9507      1.25510
    251       4.2511      0.00009
    252       4.4677      0.00000
    253       4.5952      0.00000
    254       4.6308      0.00000
    255       4.7136      0.00000
    256       4.7418      0.00000
    257       4.7750      0.00000
    258       4.8499      0.00000
    259       4.8821      0.00000
    260       4.9126      0.00000
    261       4.9237      0.00000
    262       4.9714      0.00000
    263       4.9880      0.00000
    264       5.0399      0.00000
    265       5.0554      0.00000
    266       5.0726      0.00000
    267       5.1000      0.00000
    268       5.1297      0.00000
    269       5.1418      0.00000
    270       5.1618      0.00000
    271       5.2151      0.00000
    272       5.2261      0.00000
    273       5.2415      0.00000
    274       5.2660      0.00000
    275       5.3082      0.00000
    276       5.3122      0.00000
    277       5.3516      0.00000
    278       5.3814      0.00000
    279       5.4397      0.00000
    280       5.5492      0.00000
    281       5.5714      0.00000
    282       5.6644      0.00000
    283       5.7335      0.00000
    284       5.7822      0.00000
    285       5.8102      0.00000
    286       5.9444      0.00000
    287       6.5206      0.00000
    288       6.7843      0.00000
    289       6.8725      0.00000
    290       7.0299      0.00000
    291       7.1138      0.00000
    292       7.1531      0.00000
    293       7.2311      0.00000
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    295       7.4376      0.00000
    296       7.4462      0.00000
    297       7.5088      0.00000
    298       7.5654      0.00000
    299       7.5791      0.00000
    300       7.7163      0.00000
    301       7.7419      0.00000
    302       7.7844      0.00000
    303       7.8207      0.00000
    304       7.8466      0.00000

 k-point    51 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -57.2648      2.00000
      2     -57.2400      2.00000
      3     -57.2140      2.00000
      4     -57.1941      2.00000
      5     -57.1893      2.00000
      6     -57.1596      2.00000
      7     -55.0366      2.00000
      8     -54.9696      2.00000
      9     -54.8606      2.00000
     10     -54.8497      2.00000
     11     -54.8448      2.00000
     12     -54.7864      2.00000
     13     -34.4679      2.00000
     14     -34.2288      2.00000
     15     -34.2108      2.00000
     16     -34.2039      2.00000
     17     -34.1573      2.00000
     18     -33.9520      2.00000
     19     -33.2660      2.00000
     20     -33.1450      2.00000
     21     -32.6895      2.00000
     22     -32.5509      2.00000
     23     -32.5314      2.00000
     24     -32.4959      2.00000
     25     -32.4878      2.00000
     26     -32.4653      2.00000
     27     -32.4558      2.00000
     28     -32.4372      2.00000
     29     -32.4211      2.00000
     30     -32.4140      2.00000
     31     -32.3948      2.00000
     32     -32.3883      2.00000
     33     -32.3830      2.00000
     34     -32.3772      2.00000
     35     -32.3665      2.00000
     36     -32.3646      2.00000
     37     -32.3522      2.00000
     38     -32.3482      2.00000
     39     -32.3450      2.00000
     40     -32.3400      2.00000
     41     -32.3321      2.00000
     42     -32.3153      2.00000
     43     -32.3057      2.00000
     44     -30.6524      2.00000
     45     -30.6493      2.00000
     46     -30.5439      2.00000
     47     -30.5291      2.00000
     48     -30.5258      2.00000
     49     -30.5194      2.00000
     50     -30.5131      2.00000
     51     -30.4858      2.00000
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     53     -30.4045      2.00000
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     64     -18.2057      2.00000
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     66     -18.0783      2.00000
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     80     -16.9948      2.00000
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    247       1.0006      2.00000
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    249       3.7286      1.99947
    250       3.9901      0.81651
    251       4.2878      0.00001
    252       4.4922      0.00000
    253       4.6235      0.00000
    254       4.7694      0.00000
    255       4.9323      0.00000
    256       4.9501      0.00000
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    300       7.7781      0.00000
    301       7.8732      0.00000
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    303       7.9848      0.00000
    304       8.0007      0.00000

 k-point    52 :       0.3750    0.1667    0.0000
  band No.  band energies     occupation 
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      2     -57.2399      2.00000
      3     -57.2138      2.00000
      4     -57.1939      2.00000
      5     -57.1892      2.00000
      6     -57.1594      2.00000
      7     -55.0361      2.00000
      8     -54.9691      2.00000
      9     -54.8601      2.00000
     10     -54.8492      2.00000
     11     -54.8443      2.00000
     12     -54.7859      2.00000
     13     -34.4661      2.00000
     14     -34.2268      2.00000
     15     -34.2088      2.00000
     16     -34.2018      2.00000
     17     -34.1552      2.00000
     18     -33.9499      2.00000
     19     -33.2641      2.00000
     20     -33.1429      2.00000
     21     -32.6872      2.00000
     22     -32.5492      2.00000
     23     -32.5316      2.00000
     24     -32.4969      2.00000
     25     -32.4887      2.00000
     26     -32.4624      2.00000
     27     -32.4601      2.00000
     28     -32.4404      2.00000
     29     -32.4219      2.00000
     30     -32.4180      2.00000
     31     -32.3996      2.00000
     32     -32.3909      2.00000
     33     -32.3868      2.00000
     34     -32.3817      2.00000
     35     -32.3686      2.00000
     36     -32.3652      2.00000
     37     -32.3548      2.00000
     38     -32.3474      2.00000
     39     -32.3456      2.00000
     40     -32.3404      2.00000
     41     -32.3357      2.00000
     42     -32.3174      2.00000
     43     -32.3072      2.00000
     44     -30.6797      2.00000
     45     -30.6747      2.00000
     46     -30.5712      2.00000
     47     -30.5564      2.00000
     48     -30.5527      2.00000
     49     -30.5188      2.00000
     50     -30.5135      2.00000
     51     -30.5121      2.00000
     52     -30.4850      2.00000
     53     -30.4037      2.00000
     54     -30.3893      2.00000
     55     -30.3875      2.00000
     56     -30.3864      2.00000
     57     -30.3440      2.00000
     58     -30.3412      2.00000
     59     -30.2870      2.00000
     60     -30.2270      2.00000
     61     -30.1812      2.00000
     62     -18.3737      2.00000
     63     -18.3072      2.00000
     64     -18.2055      2.00000
     65     -18.1174      2.00000
     66     -18.0508      2.00000
     67     -17.8863      2.00000
     68     -17.7093      2.00000
     69     -17.6056      2.00000
     70     -17.4818      2.00000
     71     -17.3933      2.00000
     72     -17.3316      2.00000
     73     -17.2766      2.00000
     74     -17.2433      2.00000
     75     -17.2324      2.00000
     76     -17.1897      2.00000
     77     -17.1358      2.00000
     78     -17.1298      2.00000
     79     -16.9849      2.00000
     80     -16.9688      2.00000
     81     -16.9274      2.00000
     82     -16.7926      2.00000
     83     -16.6353      2.00000
     84     -16.6349      2.00000
     85     -16.4928      2.00000
     86     -16.4664      2.00000
     87     -16.3205      2.00000
     88     -16.2912      2.00000
     89     -16.1727      2.00000
     90     -16.0508      2.00000
     91     -16.0278      2.00000
     92     -15.9677      2.00000
     93     -15.9500      2.00000
     94     -15.9387      2.00000
     95     -15.9050      2.00000
     96     -15.8851      2.00000
     97     -15.8607      2.00000
     98     -15.8392      2.00000
     99     -15.6789      2.00000
    100     -15.6303      2.00000
    101     -15.5645      2.00000
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    110     -15.2406      2.00000
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    120     -14.3118      2.00000
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    122     -14.0071      2.00000
    123     -13.9655      2.00000
    124     -13.9009      2.00000
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    126     -13.8040      2.00000
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    128     -13.7523      2.00000
    129     -13.7437      2.00000
    130     -13.7125      2.00000
    131     -13.6347      2.00000
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    138      -4.8335      2.00000
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    142      -4.6709      2.00000
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    144      -4.5294      2.00000
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    146      -4.3089      2.00000
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    148      -3.9895      2.00000
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    150      -3.9170      2.00000
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    160      -3.1954      2.00000
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    182      -2.2434      2.00000
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    186      -2.0141      2.00000
    187      -1.9921      2.00000
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    190      -1.8325      2.00000
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    194      -1.6808      2.00000
    195      -1.6656      2.00000
    196      -1.6432      2.00000
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    198      -1.5899      2.00000
    199      -1.5613      2.00000
    200      -1.5326      2.00000
    201      -1.5002      2.00000
    202      -1.4876      2.00000
    203      -1.4727      2.00000
    204      -1.4312      2.00000
    205      -1.4188      2.00000
    206      -1.3973      2.00000
    207      -1.3759      2.00000
    208      -1.3707      2.00000
    209      -1.3516      2.00000
    210      -1.3473      2.00000
    211      -1.3357      2.00000
    212      -1.2739      2.00000
    213      -1.2517      2.00000
    214      -1.1993      2.00000
    215      -1.1484      2.00000
    216      -1.0754      2.00000
    217      -1.0422      2.00000
    218      -1.0023      2.00000
    219      -0.9727      2.00000
    220      -0.9586      2.00000
    221      -0.8248      2.00000
    222      -0.7625      2.00000
    223      -0.6277      2.00000
    224      -0.5955      2.00000
    225      -0.5369      2.00000
    226      -0.5112      2.00000
    227      -0.4075      2.00000
    228      -0.3894      2.00000
    229      -0.2537      2.00000
    230      -0.2114      2.00000
    231       0.0147      2.00000
    232       0.0468      2.00000
    233       0.0968      2.00000
    234       0.1440      2.00000
    235       0.2386      2.00000
    236       0.2952      2.00000
    237       0.3081      2.00000
    238       0.3747      2.00000
    239       0.3969      2.00000
    240       0.4003      2.00000
    241       0.4266      2.00000
    242       0.4304      2.00000
    243       0.4674      2.00000
    244       0.5939      2.00000
    245       0.6582      2.00000
    246       0.8547      2.00000
    247       1.0690      2.00000
    248       1.2426      2.00000
    249       3.7625      1.99718
    250       4.0240      0.47684
    251       4.3184      0.00000
    252       4.5125      0.00000
    253       4.6466      0.00000
    254       4.7944      0.00000
    255       4.9618      0.00000
    256       5.1270      0.00000
    257       5.1988      0.00000
    258       5.2768      0.00000
    259       5.3015      0.00000
    260       5.3562      0.00000
    261       5.3841      0.00000
    262       5.4039      0.00000
    263       5.4217      0.00000
    264       5.4255      0.00000
    265       5.4480      0.00000
    266       5.4787      0.00000
    267       5.4913      0.00000
    268       5.5169      0.00000
    269       5.5400      0.00000
    270       5.5454      0.00000
    271       5.5515      0.00000
    272       5.5804      0.00000
    273       5.5875      0.00000
    274       5.5942      0.00000
    275       5.6020      0.00000
    276       5.6322      0.00000
    277       5.6394      0.00000
    278       5.6783      0.00000
    279       5.6924      0.00000
    280       5.7617      0.00000
    281       5.8092      0.00000
    282       5.8899      0.00000
    283       5.9682      0.00000
    284       6.0868      0.00000
    285       6.1274      0.00000
    286       6.1913      0.00000
    287       6.7991      0.00000
    288       6.8888      0.00000
    289       7.0524      0.00000
    290       7.1499      0.00000
    291       7.4012      0.00000
    292       7.4923      0.00000
    293       7.5828      0.00000
    294       7.6561      0.00000
    295       7.6954      0.00000
    296       7.7228      0.00000
    297       7.7915      0.00000
    298       7.8552      0.00000
    299       7.8977      0.00000
    300       7.9224      0.00000
    301       7.9487      0.00000
    302       7.9750      0.00000
    303       8.0145      0.00000
    304       8.0290      0.00000

 k-point    53 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1     -57.2644      2.00000
      2     -57.2397      2.00000
      3     -57.2137      2.00000
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    289       7.0761      0.00000
    290       7.2879      0.00000
    291       7.5944      0.00000
    292       7.7014      0.00000
    293       7.7356      0.00000
    294       7.7547      0.00000
    295       7.8856      0.00000
    296       7.9279      0.00000
    297       7.9947      0.00000
    298       8.0091      0.00000
    299       8.0109      0.00000
    300       8.0652      0.00000
    301       8.0980      0.00000
    302       8.1186      0.00000
    303       8.1724      0.00000
    304       8.2377      0.00000

 k-point    55 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -57.2643      2.00000
      2     -57.2396      2.00000
      3     -57.2135      2.00000
      4     -57.1937      2.00000
      5     -57.1889      2.00000
      6     -57.1592      2.00000
      7     -55.0354      2.00000
      8     -54.9684      2.00000
      9     -54.8594      2.00000
     10     -54.8485      2.00000
     11     -54.8436      2.00000
     12     -54.7851      2.00000
     13     -34.4635      2.00000
     14     -34.2240      2.00000
     15     -34.2061      2.00000
     16     -34.1987      2.00000
     17     -34.1523      2.00000
     18     -33.9470      2.00000
     19     -33.2615      2.00000
     20     -33.1399      2.00000
     21     -32.6844      2.00000
     22     -32.5478      2.00000
     23     -32.5331      2.00000
     24     -32.4983      2.00000
     25     -32.4911      2.00000
     26     -32.4710      2.00000
     27     -32.4510      2.00000
     28     -32.4457      2.00000
     29     -32.4214      2.00000
     30     -32.4178      2.00000
     31     -32.4146      2.00000
     32     -32.3957      2.00000
     33     -32.3867      2.00000
     34     -32.3862      2.00000
     35     -32.3782      2.00000
     36     -32.3612      2.00000
     37     -32.3551      2.00000
     38     -32.3544      2.00000
     39     -32.3420      2.00000
     40     -32.3412      2.00000
     41     -32.3398      2.00000
     42     -32.3229      2.00000
     43     -32.3091      2.00000
     44     -30.7178      2.00000
     45     -30.7104      2.00000
     46     -30.6093      2.00000
     47     -30.5945      2.00000
     48     -30.5904      2.00000
     49     -30.5518      2.00000
     50     -30.5177      2.00000
     51     -30.5112      2.00000
     52     -30.4844      2.00000
     53     -30.4026      2.00000
     54     -30.3882      2.00000
     55     -30.3869      2.00000
     56     -30.3852      2.00000
     57     -30.3429      2.00000
     58     -30.3407      2.00000
     59     -30.2863      2.00000
     60     -30.2259      2.00000
     61     -30.1801      2.00000
     62     -18.4053      2.00000
     63     -18.3265      2.00000
     64     -18.2120      2.00000
     65     -18.1046      2.00000
     66     -18.0160      2.00000
     67     -17.8628      2.00000
     68     -17.6968      2.00000
     69     -17.5954      2.00000
     70     -17.4767      2.00000
     71     -17.3396      2.00000
     72     -17.2610      2.00000
     73     -17.2087      2.00000
     74     -17.1457      2.00000
     75     -17.0954      2.00000
     76     -17.0372      2.00000
     77     -16.9878      2.00000
     78     -16.9828      2.00000
     79     -16.9328      2.00000
     80     -16.9294      2.00000
     81     -16.7835      2.00000
     82     -16.7665      2.00000
     83     -16.6694      2.00000
     84     -16.6002      2.00000
     85     -16.4263      2.00000
     86     -16.3589      2.00000
     87     -16.3201      2.00000
     88     -16.2835      2.00000
     89     -16.1310      2.00000
     90     -16.0268      2.00000
     91     -16.0182      2.00000
     92     -15.9595      2.00000
     93     -15.9299      2.00000
     94     -15.9203      2.00000
     95     -15.8962      2.00000
     96     -15.8823      2.00000
     97     -15.8465      2.00000
     98     -15.8089      2.00000
     99     -15.6690      2.00000
    100     -15.6222      2.00000
    101     -15.5672      2.00000
    102     -15.5541      2.00000
    103     -15.5256      2.00000
    104     -15.4568      2.00000
    105     -15.4367      2.00000
    106     -15.3808      2.00000
    107     -15.3512      2.00000
    108     -15.3327      2.00000
    109     -15.2758      2.00000
    110     -15.2524      2.00000
    111     -15.2097      2.00000
    112     -15.2008      2.00000
    113     -15.1664      2.00000
    114     -15.1493      2.00000
    115     -15.0633      2.00000
    116     -14.9760      2.00000
    117     -14.6516      2.00000
    118     -14.4956      2.00000
    119     -14.3726      2.00000
    120     -14.2904      2.00000
    121     -14.1437      2.00000
    122     -13.9670      2.00000
    123     -13.9623      2.00000
    124     -13.9220      2.00000
    125     -13.8259      2.00000
    126     -13.8010      2.00000
    127     -13.7923      2.00000
    128     -13.7469      2.00000
    129     -13.7266      2.00000
    130     -13.7034      2.00000
    131     -13.6285      2.00000
    132     -13.5926      2.00000
    133     -13.5700      2.00000
    134     -13.5544      2.00000
    135     -13.5488      2.00000
    136     -13.4629      2.00000
    137     -13.3627      2.00000
    138      -5.3085      2.00000
    139      -5.2069      2.00000
    140      -5.1849      2.00000
    141      -5.1826      2.00000
    142      -5.1397      2.00000
    143      -5.0226      2.00000
    144      -4.6835      2.00000
    145      -4.5268      2.00000
    146      -4.3584      2.00000
    147      -4.3289      2.00000
    148      -4.1264      2.00000
    149      -4.0534      2.00000
    150      -4.0312      2.00000
    151      -3.9928      2.00000
    152      -3.8150      2.00000
    153      -3.7795      2.00000
    154      -3.7640      2.00000
    155      -3.6549      2.00000
    156      -3.5684      2.00000
    157      -3.4957      2.00000
    158      -3.3677      2.00000
    159      -3.2867      2.00000
    160      -3.2497      2.00000
    161      -3.2453      2.00000
    162      -3.1704      2.00000
    163      -3.1450      2.00000
    164      -3.0902      2.00000
    165      -3.0452      2.00000
    166      -3.0119      2.00000
    167      -2.9937      2.00000
    168      -2.9456      2.00000
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    170      -2.9121      2.00000
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    172      -2.8094      2.00000
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    178      -2.4142      2.00000
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    180      -2.3481      2.00000
    181      -2.3143      2.00000
    182      -2.2435      2.00000
    183      -2.2259      2.00000
    184      -2.1858      2.00000
    185      -2.1521      2.00000
    186      -2.0864      2.00000
    187      -2.0529      2.00000
    188      -1.9565      2.00000
    189      -1.9561      2.00000
    190      -1.8382      2.00000
    191      -1.8356      2.00000
    192      -1.7655      2.00000
    193      -1.7446      2.00000
    194      -1.7357      2.00000
    195      -1.7127      2.00000
    196      -1.7036      2.00000
    197      -1.6723      2.00000
    198      -1.6673      2.00000
    199      -1.6313      2.00000
    200      -1.5899      2.00000
    201      -1.5595      2.00000
    202      -1.5234      2.00000
    203      -1.5193      2.00000
    204      -1.4343      2.00000
    205      -1.4249      2.00000
    206      -1.4162      2.00000
    207      -1.4110      2.00000
    208      -1.3919      2.00000
    209      -1.3810      2.00000
    210      -1.3789      2.00000
    211      -1.3590      2.00000
    212      -1.3136      2.00000
    213      -1.2980      2.00000
    214      -1.2451      2.00000
    215      -1.2200      2.00000
    216      -1.1192      2.00000
    217      -1.0491      2.00000
    218      -1.0331      2.00000
    219      -1.0096      2.00000
    220      -0.9753      2.00000
    221      -0.8101      2.00000
    222      -0.7951      2.00000
    223      -0.6154      2.00000
    224      -0.5894      2.00000
    225      -0.5449      2.00000
    226      -0.4900      2.00000
    227      -0.4236      2.00000
    228      -0.3682      2.00000
    229      -0.2072      2.00000
    230      -0.1979      2.00000
    231      -0.0164      2.00000
    232       0.0177      2.00000
    233       0.0629      2.00000
    234       0.0919      2.00000
    235       0.1762      2.00000
    236       0.2776      2.00000
    237       0.2821      2.00000
    238       0.3689      2.00000
    239       0.3696      2.00000
    240       0.3938      2.00000
    241       0.3985      2.00000
    242       0.4183      2.00000
    243       0.4207      2.00000
    244       0.5936      2.00000
    245       0.6140      2.00000
    246       0.8921      2.00000
    247       1.1525      2.00000
    248       1.3619      2.00000
    249       3.8114      1.97831
    250       4.0723      0.16331
    251       4.3609      0.00000
    252       4.5409      0.00000
    253       4.6784      0.00000
    254       4.8287      0.00000
    255       4.9946      0.00000
    256       5.1618      0.00000
    257       5.3063      0.00000
    258       5.4342      0.00000
    259       5.6126      0.00000
    260       5.6166      0.00000
    261       5.6423      0.00000
    262       5.6540      0.00000
    263       5.7064      0.00000
    264       5.7521      0.00000
    265       5.7641      0.00000
    266       5.7682      0.00000
    267       5.7839      0.00000
    268       5.8035      0.00000
    269       5.8230      0.00000
    270       5.8232      0.00000
    271       5.8496      0.00000
    272       5.8507      0.00000
    273       5.8856      0.00000
    274       5.8905      0.00000
    275       5.8985      0.00000
    276       5.9167      0.00000
    277       5.9436      0.00000
    278       5.9617      0.00000
    279       6.0033      0.00000
    280       6.0342      0.00000
    281       6.0792      0.00000
    282       6.1841      0.00000
    283       6.2402      0.00000
    284       6.3267      0.00000
    285       6.3307      0.00000
    286       6.4411      0.00000
    287       6.7764      0.00000
    288       6.8675      0.00000
    289       6.9571      0.00000
    290       7.2407      0.00000
    291       7.5919      0.00000
    292       7.7115      0.00000
    293       7.7320      0.00000
    294       7.8777      0.00000
    295       7.9564      0.00000
    296       7.9856      0.00000
    297       8.0067      0.00000
    298       8.0420      0.00000
    299       8.0749      0.00000
    300       8.1300      0.00000
    301       8.1363      0.00000
    302       8.1614      0.00000
    303       8.2069      0.00000
    304       8.2540      0.00000

 k-point    56 :       0.2083    0.2083    0.0000
  band No.  band energies     occupation 
      1     -57.2652      2.00000
      2     -57.2405      2.00000
      3     -57.2144      2.00000
      4     -57.1945      2.00000
      5     -57.1898      2.00000
      6     -57.1601      2.00000
      7     -55.0378      2.00000
      8     -54.9709      2.00000
      9     -54.8618      2.00000
     10     -54.8510      2.00000
     11     -54.8461      2.00000
     12     -54.7876      2.00000
     13     -34.4725      2.00000
     14     -34.2338      2.00000
     15     -34.2156      2.00000
     16     -34.2093      2.00000
     17     -34.1624      2.00000
     18     -33.9572      2.00000
     19     -33.2706      2.00000
     20     -33.1503      2.00000
     21     -32.6955      2.00000
     22     -32.5565      2.00000
     23     -32.5330      2.00000
     24     -32.4968      2.00000
     25     -32.4840      2.00000
     26     -32.4718      2.00000
     27     -32.4332      2.00000
     28     -32.4327      2.00000
     29     -32.4223      2.00000
     30     -32.3979      2.00000
     31     -32.3930      2.00000
     32     -32.3760      2.00000
     33     -32.3726      2.00000
     34     -32.3669      2.00000
     35     -32.3538      2.00000
     36     -32.3533      2.00000
     37     -32.3528      2.00000
     38     -32.3517      2.00000
     39     -32.3512      2.00000
     40     -32.3371      2.00000
     41     -32.3249      2.00000
     42     -32.3122      2.00000
     43     -32.3020      2.00000
     44     -30.5533      2.00000
     45     -30.5530      2.00000
     46     -30.5499      2.00000
     47     -30.5488      2.00000
     48     -30.4865      2.00000
     49     -30.4412      2.00000
     50     -30.4404      2.00000
     51     -30.4267      2.00000
     52     -30.4256      2.00000
     53     -30.4234      2.00000
     54     -30.4233      2.00000
     55     -30.3889      2.00000
     56     -30.3818      2.00000
     57     -30.3811      2.00000
     58     -30.3420      2.00000
     59     -30.2888      2.00000
     60     -30.2297      2.00000
     61     -30.1838      2.00000
     62     -18.3078      2.00000
     63     -18.2330      2.00000
     64     -18.1906      2.00000
     65     -18.1712      2.00000
     66     -18.1046      2.00000
     67     -17.9126      2.00000
     68     -17.8787      2.00000
     69     -17.7766      2.00000
     70     -17.7439      2.00000
     71     -17.7147      2.00000
     72     -17.6617      2.00000
     73     -17.6597      2.00000
     74     -17.5684      2.00000
     75     -17.4833      2.00000
     76     -17.4459      2.00000
     77     -17.2968      2.00000
     78     -17.1911      2.00000
     79     -17.0881      2.00000
     80     -17.0531      2.00000
     81     -16.9324      2.00000
     82     -16.8317      2.00000
     83     -16.7528      2.00000
     84     -16.6840      2.00000
     85     -16.5507      2.00000
     86     -16.5167      2.00000
     87     -16.3685      2.00000
     88     -16.3079      2.00000
     89     -16.1984      2.00000
     90     -16.0921      2.00000
     91     -16.0629      2.00000
     92     -16.0081      2.00000
     93     -15.9851      2.00000
     94     -15.9674      2.00000
     95     -15.9660      2.00000
     96     -15.8984      2.00000
     97     -15.8949      2.00000
     98     -15.8205      2.00000
     99     -15.7129      2.00000
    100     -15.6076      2.00000
    101     -15.5888      2.00000
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    103     -15.5390      2.00000
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    105     -15.4909      2.00000
    106     -15.4792      2.00000
    107     -15.4251      2.00000
    108     -15.3552      2.00000
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    110     -15.2777      2.00000
    111     -15.2520      2.00000
    112     -15.2441      2.00000
    113     -15.2233      2.00000
    114     -15.1648      2.00000
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    116     -15.0218      2.00000
    117     -14.5192      2.00000
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    120     -14.3650      2.00000
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    122     -14.1156      2.00000
    123     -13.9873      2.00000
    124     -13.8580      2.00000
    125     -13.8448      2.00000
    126     -13.8214      2.00000
    127     -13.8150      2.00000
    128     -13.7512      2.00000
    129     -13.7428      2.00000
    130     -13.7248      2.00000
    131     -13.6768      2.00000
    132     -13.6621      2.00000
    133     -13.6093      2.00000
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    143      -3.7289      2.00000
    144      -3.6432      2.00000
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    150      -3.3473      2.00000
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    182      -1.9759      2.00000
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    184      -1.9284      2.00000
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    186      -1.8202      2.00000
    187      -1.7905      2.00000
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    192      -1.6551      2.00000
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    195      -1.5191      2.00000
    196      -1.4942      2.00000
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    198      -1.4651      2.00000
    199      -1.3944      2.00000
    200      -1.3821      2.00000
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    202      -1.3430      2.00000
    203      -1.3253      2.00000
    204      -1.2913      2.00000
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    206      -1.2617      2.00000
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    210      -1.1878      2.00000
    211      -1.1352      2.00000
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    214      -1.0523      2.00000
    215      -1.0464      2.00000
    216      -0.9922      2.00000
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    218      -0.9416      2.00000
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    220      -0.9231      2.00000
    221      -0.8388      2.00000
    222      -0.8055      2.00000
    223      -0.6478      2.00000
    224      -0.6384      2.00000
    225      -0.5765      2.00000
    226      -0.4745      2.00000
    227      -0.4129      2.00000
    228      -0.3417      2.00000
    229      -0.3085      2.00000
    230      -0.1390      2.00000
    231       0.1209      2.00000
    232       0.1400      2.00000
    233       0.1401      2.00000
    234       0.2317      2.00000
    235       0.3597      2.00000
    236       0.3668      2.00000
    237       0.4160      2.00000
    238       0.4678      2.00000
    239       0.4733      2.00000
    240       0.5145      2.00000
    241       0.5192      2.00000
    242       0.5296      2.00000
    243       0.5303      2.00000
    244       0.6294      2.00000
    245       0.6708      2.00000
    246       0.7284      2.00000
    247       0.7669      2.00000
    248       0.7785      2.00000
    249       3.8778      1.82496
    250       4.0163      0.54676
    251       4.1104      0.05316
    252       4.1941      0.00183
    253       4.3574      0.00000
    254       4.4040      0.00000
    255       4.4309      0.00000
    256       4.4886      0.00000
    257       4.5600      0.00000
    258       4.5696      0.00000
    259       4.6349      0.00000
    260       4.6500      0.00000
    261       4.6541      0.00000
    262       4.6982      0.00000
    263       4.7250      0.00000
    264       4.7510      0.00000
    265       4.7706      0.00000
    266       4.8556      0.00000
    267       4.8642      0.00000
    268       4.8872      0.00000
    269       4.9277      0.00000
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    275       5.1392      0.00000
    276       5.1486      0.00000
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    279       5.2972      0.00000
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    282       5.5051      0.00000
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    291       6.8568      0.00000
    292       7.0254      0.00000
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    294       7.1642      0.00000
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    300       7.5447      0.00000
    301       7.5538      0.00000
    302       7.6411      0.00000
    303       7.7952      0.00000
    304       7.8032      0.00000

 k-point    57 :       0.2500    0.2083    0.0000
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      2     -57.2403      2.00000
      3     -57.2142      2.00000
      4     -57.1943      2.00000
      5     -57.1896      2.00000
      6     -57.1599      2.00000
      7     -55.0372      2.00000
      8     -54.9702      2.00000
      9     -54.8612      2.00000
     10     -54.8503      2.00000
     11     -54.8455      2.00000
     12     -54.7870      2.00000
     13     -34.4702      2.00000
     14     -34.2312      2.00000
     15     -34.2131      2.00000
     16     -34.2067      2.00000
     17     -34.1598      2.00000
     18     -33.9546      2.00000
     19     -33.2680      2.00000
     20     -33.1475      2.00000
     21     -32.6918      2.00000
     22     -32.5524      2.00000
     23     -32.5301      2.00000
     24     -32.4935      2.00000
     25     -32.4855      2.00000
     26     -32.4684      2.00000
     27     -32.4408      2.00000
     28     -32.4340      2.00000
     29     -32.4257      2.00000
     30     -32.4038      2.00000
     31     -32.3957      2.00000
     32     -32.3802      2.00000
     33     -32.3769      2.00000
     34     -32.3712      2.00000
     35     -32.3611      2.00000
     36     -32.3589      2.00000
     37     -32.3567      2.00000
     38     -32.3533      2.00000
     39     -32.3518      2.00000
     40     -32.3411      2.00000
     41     -32.3279      2.00000
     42     -32.3134      2.00000
     43     -32.3034      2.00000
     44     -30.5861      2.00000
     45     -30.5847      2.00000
     46     -30.5523      2.00000
     47     -30.5484      2.00000
     48     -30.4859      2.00000
     49     -30.4761      2.00000
     50     -30.4614      2.00000
     51     -30.4586      2.00000
     52     -30.4398      2.00000
     53     -30.4251      2.00000
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     55     -30.4173      2.00000
     56     -30.3882      2.00000
     57     -30.3805      2.00000
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     59     -30.2880      2.00000
     60     -30.2287      2.00000
     61     -30.1828      2.00000
     62     -18.2407      2.00000
     63     -18.1944      2.00000
     64     -18.1196      2.00000
     65     -18.0853      2.00000
     66     -18.0293      2.00000
     67     -17.8428      2.00000
     68     -17.7912      2.00000
     69     -17.7098      2.00000
     70     -17.6587      2.00000
     71     -17.6261      2.00000
     72     -17.5998      2.00000
     73     -17.5765      2.00000
     74     -17.5347      2.00000
     75     -17.4347      2.00000
     76     -17.3853      2.00000
     77     -17.2902      2.00000
     78     -17.1894      2.00000
     79     -17.0777      2.00000
     80     -17.0010      2.00000
     81     -16.9031      2.00000
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     83     -16.6995      2.00000
     84     -16.6104      2.00000
     85     -16.5367      2.00000
     86     -16.5364      2.00000
     87     -16.3646      2.00000
     88     -16.3072      2.00000
     89     -16.1879      2.00000
     90     -16.0846      2.00000
     91     -16.0522      2.00000
     92     -16.0004      2.00000
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     95     -15.9492      2.00000
     96     -15.9003      2.00000
     97     -15.8812      2.00000
     98     -15.8275      2.00000
     99     -15.7184      2.00000
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    120     -14.3763      2.00000
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    123     -13.9882      2.00000
    124     -13.8690      2.00000
    125     -13.8521      2.00000
    126     -13.8262      2.00000
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    128     -13.7518      2.00000
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    130     -13.7298      2.00000
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    250       4.1867      0.00260
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    254       4.6180      0.00000
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    256       4.6813      0.00000
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    300       7.6844      0.00000
    301       7.7046      0.00000
    302       7.7577      0.00000
    303       7.8485      0.00000
    304       7.9009      0.00000

 k-point    58 :       0.2917    0.2083    0.0000
  band No.  band energies     occupation 
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      2     -57.2400      2.00000
      3     -57.2140      2.00000
      4     -57.1941      2.00000
      5     -57.1893      2.00000
      6     -57.1596      2.00000
      7     -55.0366      2.00000
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     10     -54.8497      2.00000
     11     -54.8448      2.00000
     12     -54.7864      2.00000
     13     -34.4679      2.00000
     14     -34.2287      2.00000
     15     -34.2107      2.00000
     16     -34.2041      2.00000
     17     -34.1573      2.00000
     18     -33.9520      2.00000
     19     -33.2654      2.00000
     20     -33.1446      2.00000
     21     -32.6882      2.00000
     22     -32.5485      2.00000
     23     -32.5277      2.00000
     24     -32.4923      2.00000
     25     -32.4860      2.00000
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     27     -32.4490      2.00000
     28     -32.4359      2.00000
     29     -32.4281      2.00000
     30     -32.4100      2.00000
     31     -32.3979      2.00000
     32     -32.3852      2.00000
     33     -32.3807      2.00000
     34     -32.3760      2.00000
     35     -32.3689      2.00000
     36     -32.3640      2.00000
     37     -32.3581      2.00000
     38     -32.3538      2.00000
     39     -32.3520      2.00000
     40     -32.3452      2.00000
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     42     -32.3152      2.00000
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     44     -30.6196      2.00000
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     46     -30.5514      2.00000
     47     -30.5475      2.00000
     48     -30.5111      2.00000
     49     -30.4962      2.00000
     50     -30.4932      2.00000
     51     -30.4852      2.00000
     52     -30.4526      2.00000
     53     -30.4389      2.00000
     54     -30.4243      2.00000
     55     -30.4214      2.00000
     56     -30.3875      2.00000
     57     -30.3796      2.00000
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     59     -30.2873      2.00000
     60     -30.2277      2.00000
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     63     -18.1719      2.00000
     64     -18.0843      2.00000
     65     -18.0226      2.00000
     66     -17.9725      2.00000
     67     -17.7951      2.00000
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     69     -17.6550      2.00000
     70     -17.5809      2.00000
     71     -17.5139      2.00000
     72     -17.4890      2.00000
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     75     -17.3877      2.00000
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    248       1.0311      2.00000
    249       4.0138      0.57084
    250       4.2317      0.00026
    251       4.4780      0.00000
    252       4.6602      0.00000
    253       4.6642      0.00000
    254       4.7731      0.00000
    255       4.7851      0.00000
    256       4.8797      0.00000
    257       4.9061      0.00000
    258       4.9474      0.00000
    259       5.0035      0.00000
    260       5.0270      0.00000
    261       5.0508      0.00000
    262       5.0808      0.00000
    263       5.1063      0.00000
    264       5.1448      0.00000
    265       5.1804      0.00000
    266       5.1897      0.00000
    267       5.2084      0.00000
    268       5.2248      0.00000
    269       5.2386      0.00000
    270       5.2686      0.00000
    271       5.2778      0.00000
    272       5.3087      0.00000
    273       5.3454      0.00000
    274       5.3560      0.00000
    275       5.3641      0.00000
    276       5.4097      0.00000
    277       5.4587      0.00000
    278       5.4745      0.00000
    279       5.4910      0.00000
    280       5.5881      0.00000
    281       5.6435      0.00000
    282       5.7085      0.00000
    283       5.7996      0.00000
    284       5.8340      0.00000
    285       5.8912      0.00000
    286       5.9720      0.00000
    287       6.6723      0.00000
    288       6.9086      0.00000
    289       7.0214      0.00000
    290       7.1650      0.00000
    291       7.2641      0.00000
    292       7.3016      0.00000
    293       7.4078      0.00000
    294       7.4843      0.00000
    295       7.5399      0.00000
    296       7.6002      0.00000
    297       7.6584      0.00000
    298       7.7102      0.00000
    299       7.7765      0.00000
    300       7.8404      0.00000
    301       7.8514      0.00000
    302       7.9128      0.00000
    303       7.9321      0.00000
    304       8.0054      0.00000

 k-point    59 :       0.3333    0.2083    0.0000
  band No.  band energies     occupation 
      1     -57.2646      2.00000
      2     -57.2398      2.00000
      3     -57.2138      2.00000
      4     -57.1939      2.00000
      5     -57.1891      2.00000
      6     -57.1594      2.00000
      7     -55.0360      2.00000
      8     -54.9690      2.00000
      9     -54.8600      2.00000
     10     -54.8491      2.00000
     11     -54.8442      2.00000
     12     -54.7858      2.00000
     13     -34.4657      2.00000
     14     -34.2264      2.00000
     15     -34.2084      2.00000
     16     -34.2016      2.00000
     17     -34.1549      2.00000
     18     -33.9495      2.00000
     19     -33.2631      2.00000
     20     -33.1420      2.00000
     21     -32.6850      2.00000
     22     -32.5453      2.00000
     23     -32.5263      2.00000
     24     -32.4934      2.00000
     25     -32.4850      2.00000
     26     -32.4601      2.00000
     27     -32.4567      2.00000
     28     -32.4383      2.00000
     29     -32.4297      2.00000
     30     -32.4156      2.00000
     31     -32.4001      2.00000
     32     -32.3902      2.00000
     33     -32.3850      2.00000
     34     -32.3806      2.00000
     35     -32.3738      2.00000
     36     -32.3675      2.00000
     37     -32.3580      2.00000
     38     -32.3551      2.00000
     39     -32.3523      2.00000
     40     -32.3484      2.00000
     41     -32.3363      2.00000
     42     -32.3178      2.00000
     43     -32.3064      2.00000
     44     -30.6518      2.00000
     45     -30.6486      2.00000
     46     -30.5506      2.00000
     47     -30.5467      2.00000
     48     -30.5432      2.00000
     49     -30.5283      2.00000
     50     -30.5250      2.00000
     51     -30.4851      2.00000
     52     -30.4846      2.00000
     53     -30.4380      2.00000
     54     -30.4235      2.00000
     55     -30.4205      2.00000
     56     -30.3869      2.00000
     57     -30.3787      2.00000
     58     -30.3405      2.00000
     59     -30.2866      2.00000
     60     -30.2268      2.00000
     61     -30.1809      2.00000
     62     -18.2360      2.00000
     63     -18.1672      2.00000
     64     -18.0693      2.00000
     65     -17.9873      2.00000
     66     -17.9279      2.00000
     67     -17.7625      2.00000
     68     -17.6636      2.00000
     69     -17.5801      2.00000
     70     -17.5069      2.00000
     71     -17.4429      2.00000
     72     -17.3723      2.00000
     73     -17.3585      2.00000
     74     -17.3335      2.00000
     75     -17.2891      2.00000
     76     -17.2652      2.00000
     77     -17.1970      2.00000
     78     -17.1194      2.00000
     79     -17.0546      2.00000
     80     -16.9261      2.00000
     81     -16.8696      2.00000
     82     -16.7426      2.00000
     83     -16.6026      2.00000
     84     -16.5744      2.00000
     85     -16.4920      2.00000
     86     -16.4612      2.00000
     87     -16.3421      2.00000
     88     -16.2974      2.00000
     89     -16.1614      2.00000
     90     -16.0561      2.00000
     91     -16.0270      2.00000
     92     -15.9699      2.00000
     93     -15.9535      2.00000
     94     -15.9230      2.00000
     95     -15.9141      2.00000
     96     -15.9027      2.00000
     97     -15.8551      2.00000
     98     -15.8463      2.00000
     99     -15.7109      2.00000
    100     -15.6111      2.00000
    101     -15.6004      2.00000
    102     -15.5712      2.00000
    103     -15.5386      2.00000
    104     -15.5079      2.00000
    105     -15.4705      2.00000
    106     -15.4554      2.00000
    107     -15.4408      2.00000
    108     -15.3969      2.00000
    109     -15.2771      2.00000
    110     -15.2624      2.00000
    111     -15.2507      2.00000
    112     -15.2274      2.00000
    113     -15.2211      2.00000
    114     -15.1447      2.00000
    115     -15.1345      2.00000
    116     -15.0068      2.00000
    117     -14.6096      2.00000
    118     -14.4680      2.00000
    119     -14.4164      2.00000
    120     -14.3515      2.00000
    121     -14.1877      2.00000
    122     -14.0644      2.00000
    123     -13.9820      2.00000
    124     -13.9034      2.00000
    125     -13.8570      2.00000
    126     -13.8303      2.00000
    127     -13.7891      2.00000
    128     -13.7772      2.00000
    129     -13.7555      2.00000
    130     -13.7231      2.00000
    131     -13.6650      2.00000
    132     -13.6430      2.00000
    133     -13.6236      2.00000
    134     -13.5767      2.00000
    135     -13.5128      2.00000
    136     -13.4607      2.00000
    137     -13.4242      2.00000
    138      -4.5280      2.00000
    139      -4.4879      2.00000
    140      -4.4128      2.00000
    141      -4.4046      2.00000
    142      -4.3838      2.00000
    143      -4.3570      2.00000
    144      -4.3293      2.00000
    145      -4.2516      2.00000
    146      -4.1904      2.00000
    147      -4.0972      2.00000
    148      -4.0390      2.00000
    149      -4.0092      2.00000
    150      -3.9490      2.00000
    151      -3.8908      2.00000
    152      -3.7679      2.00000
    153      -3.7143      2.00000
    154      -3.6781      2.00000
    155      -3.5905      2.00000
    156      -3.5514      2.00000
    157      -3.4896      2.00000
    158      -3.4414      2.00000
    159      -3.3507      2.00000
    160      -3.3112      2.00000
    161      -3.1812      2.00000
    162      -3.1324      2.00000
    163      -3.0896      2.00000
    164      -3.0409      2.00000
    165      -3.0034      2.00000
    166      -2.9456      2.00000
    167      -2.9008      2.00000
    168      -2.8546      2.00000
    169      -2.7879      2.00000
    170      -2.7799      2.00000
    171      -2.7654      2.00000
    172      -2.7375      2.00000
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    176      -2.6075      2.00000
    177      -2.5875      2.00000
    178      -2.5283      2.00000
    179      -2.4302      2.00000
    180      -2.3629      2.00000
    181      -2.3432      2.00000
    182      -2.2126      2.00000
    183      -2.2036      2.00000
    184      -2.1964      2.00000
    185      -2.1620      2.00000
    186      -2.0505      2.00000
    187      -2.0402      2.00000
    188      -1.9561      2.00000
    189      -1.9127      2.00000
    190      -1.8730      2.00000
    191      -1.8583      2.00000
    192      -1.8230      2.00000
    193      -1.7990      2.00000
    194      -1.7748      2.00000
    195      -1.7536      2.00000
    196      -1.7222      2.00000
    197      -1.6979      2.00000
    198      -1.6324      2.00000
    199      -1.6126      2.00000
    200      -1.5210      2.00000
    201      -1.5127      2.00000
    202      -1.4934      2.00000
    203      -1.4762      2.00000
    204      -1.3925      2.00000
    205      -1.3719      2.00000
    206      -1.3567      2.00000
    207      -1.3082      2.00000
    208      -1.2909      2.00000
    209      -1.2485      2.00000
    210      -1.2441      2.00000
    211      -1.2252      2.00000
    212      -1.2108      2.00000
    213      -1.1765      2.00000
    214      -1.1598      2.00000
    215      -1.0987      2.00000
    216      -1.0842      2.00000
    217      -1.0586      2.00000
    218      -1.0156      2.00000
    219      -1.0004      2.00000
    220      -0.9419      2.00000
    221      -0.8658      2.00000
    222      -0.7299      2.00000
    223      -0.7014      2.00000
    224      -0.6268      2.00000
    225      -0.5464      2.00000
    226      -0.5011      2.00000
    227      -0.3916      2.00000
    228      -0.3749      2.00000
    229      -0.2952      2.00000
    230      -0.2238      2.00000
    231       0.0877      2.00000
    232       0.1309      2.00000
    233       0.2021      2.00000
    234       0.2300      2.00000
    235       0.2965      2.00000
    236       0.3366      2.00000
    237       0.4236      2.00000
    238       0.4542      2.00000
    239       0.4990      2.00000
    240       0.5355      2.00000
    241       0.5679      2.00000
    242       0.5884      2.00000
    243       0.6090      2.00000
    244       0.6773      2.00000
    245       0.7075      2.00000
    246       0.8353      2.00000
    247       1.0072      2.00000
    248       1.1531      2.00000
    249       4.0518      0.26965
    250       4.2712      0.00003
    251       4.5157      0.00000
    252       4.6878      0.00000
    253       4.8080      0.00000
    254       4.9352      0.00000
    255       4.9930      0.00000
    256       5.0636      0.00000
    257       5.0839      0.00000
    258       5.1570      0.00000
    259       5.2055      0.00000
    260       5.2307      0.00000
    261       5.2573      0.00000
    262       5.2904      0.00000
    263       5.3228      0.00000
    264       5.3460      0.00000
    265       5.3602      0.00000
    266       5.3652      0.00000
    267       5.3964      0.00000
    268       5.4064      0.00000
    269       5.4225      0.00000
    270       5.4538      0.00000
    271       5.4667      0.00000
    272       5.4791      0.00000
    273       5.4979      0.00000
    274       5.5188      0.00000
    275       5.5355      0.00000
    276       5.5502      0.00000
    277       5.5685      0.00000
    278       5.6148      0.00000
    279       5.6351      0.00000
    280       5.6711      0.00000
    281       5.7656      0.00000
    282       5.8517      0.00000
    283       5.8625      0.00000
    284       5.9701      0.00000
    285       6.0354      0.00000
    286       6.0994      0.00000
    287       6.9118      0.00000
    288       6.9408      0.00000
    289       7.0979      0.00000
    290       7.2506      0.00000
    291       7.3355      0.00000
    292       7.5036      0.00000
    293       7.5733      0.00000
    294       7.6324      0.00000
    295       7.7400      0.00000
    296       7.7765      0.00000
    297       7.8257      0.00000
    298       7.8669      0.00000
    299       7.8974      0.00000
    300       7.9565      0.00000
    301       7.9777      0.00000
    302       8.0102      0.00000
    303       8.0331      0.00000
    304       8.0641      0.00000

 k-point    60 :       0.3750    0.2083    0.0000
  band No.  band energies     occupation 
      1     -57.2644      2.00000
      2     -57.2397      2.00000
      3     -57.2136      2.00000
      4     -57.1937      2.00000
      5     -57.1890      2.00000
      6     -57.1592      2.00000
      7     -55.0355      2.00000
      8     -54.9685      2.00000
      9     -54.8595      2.00000
     10     -54.8486      2.00000
     11     -54.8437      2.00000
     12     -54.7853      2.00000
     13     -34.4639      2.00000
     14     -34.2244      2.00000
     15     -34.2064      2.00000
     16     -34.1995      2.00000
     17     -34.1528      2.00000
     18     -33.9474      2.00000
     19     -33.2611      2.00000
     20     -33.1397      2.00000
     21     -32.6824      2.00000
     22     -32.5430      2.00000
     23     -32.5257      2.00000
     24     -32.4952      2.00000
     25     -32.4843      2.00000
     26     -32.4634      2.00000
     27     -32.4557      2.00000
     28     -32.4403      2.00000
     29     -32.4307      2.00000
     30     -32.4198      2.00000
     31     -32.4026      2.00000
     32     -32.3950      2.00000
     33     -32.3880      2.00000
     34     -32.3857      2.00000
     35     -32.3752      2.00000
     36     -32.3701      2.00000
     37     -32.3576      2.00000
     38     -32.3566      2.00000
     39     -32.3525      2.00000
     40     -32.3499      2.00000
     41     -32.3411      2.00000
     42     -32.3211      2.00000
     43     -32.3075      2.00000
     44     -30.6791      2.00000
     45     -30.6741      2.00000
     46     -30.5705      2.00000
     47     -30.5556      2.00000
     48     -30.5522      2.00000
     49     -30.5498      2.00000
     50     -30.5460      2.00000
     51     -30.5126      2.00000
     52     -30.4841      2.00000
     53     -30.4373      2.00000
     54     -30.4228      2.00000
     55     -30.4197      2.00000
     56     -30.3864      2.00000
     57     -30.3780      2.00000
     58     -30.3401      2.00000
     59     -30.2860      2.00000
     60     -30.2260      2.00000
     61     -30.1801      2.00000
     62     -18.2519      2.00000
     63     -18.1729      2.00000
     64     -18.0656      2.00000
     65     -17.9691      2.00000
     66     -17.8949      2.00000
     67     -17.7394      2.00000
     68     -17.6490      2.00000
     69     -17.5573      2.00000
     70     -17.4389      2.00000
     71     -17.3797      2.00000
     72     -17.2922      2.00000
     73     -17.2519      2.00000
     74     -17.2234      2.00000
     75     -17.2041      2.00000
     76     -17.1971      2.00000
     77     -17.1378      2.00000
     78     -17.0761      2.00000
     79     -16.9676      2.00000
     80     -16.9111      2.00000
     81     -16.8623      2.00000
     82     -16.7261      2.00000
     83     -16.5892      2.00000
     84     -16.5681      2.00000
     85     -16.4591      2.00000
     86     -16.3976      2.00000
     87     -16.3291      2.00000
     88     -16.2889      2.00000
     89     -16.1439      2.00000
     90     -16.0411      2.00000
     91     -16.0127      2.00000
     92     -15.9559      2.00000
     93     -15.9362      2.00000
     94     -15.9136      2.00000
     95     -15.9003      2.00000
     96     -15.8891      2.00000
     97     -15.8561      2.00000
     98     -15.8504      2.00000
     99     -15.7034      2.00000
    100     -15.6009      2.00000
    101     -15.5972      2.00000
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    105     -15.4650      2.00000
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    110     -15.2634      2.00000
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    114     -15.1527      2.00000
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    128     -13.7802      2.00000
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    130     -13.7249      2.00000
    131     -13.6491      2.00000
    132     -13.6411      2.00000
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    150      -4.0700      2.00000
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    186      -2.1408      2.00000
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    188      -1.9710      2.00000
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    195      -1.7850      2.00000
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    200      -1.5579      2.00000
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    202      -1.5150      2.00000
    203      -1.5039      2.00000
    204      -1.4347      2.00000
    205      -1.4065      2.00000
    206      -1.3462      2.00000
    207      -1.3290      2.00000
    208      -1.3005      2.00000
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    210      -1.2320      2.00000
    211      -1.2180      2.00000
    212      -1.2064      2.00000
    213      -1.1712      2.00000
    214      -1.1620      2.00000
    215      -1.1193      2.00000
    216      -1.0974      2.00000
    217      -1.0796      2.00000
    218      -1.0174      2.00000
    219      -1.0079      2.00000
    220      -0.9557      2.00000
    221      -0.8581      2.00000
    222      -0.7294      2.00000
    223      -0.6942      2.00000
    224      -0.5983      2.00000
    225      -0.5243      2.00000
    226      -0.5084      2.00000
    227      -0.3968      2.00000
    228      -0.3700      2.00000
    229      -0.2885      2.00000
    230      -0.2093      2.00000
    231       0.0459      2.00000
    232       0.1248      2.00000
    233       0.2033      2.00000
    234       0.2382      2.00000
    235       0.2619      2.00000
    236       0.3196      2.00000
    237       0.4111      2.00000
    238       0.4555      2.00000
    239       0.4968      2.00000
    240       0.5389      2.00000
    241       0.5836      2.00000
    242       0.5934      2.00000
    243       0.6144      2.00000
    244       0.6531      2.00000
    245       0.7059      2.00000
    246       0.8675      2.00000
    247       1.0744      2.00000
    248       1.2487      2.00000
    249       4.0839      0.11899
    250       4.3046      0.00000
    251       4.5463      0.00000
    252       4.7096      0.00000
    253       4.8309      0.00000
    254       4.9628      0.00000
    255       5.1051      0.00000
    256       5.2562      0.00000
    257       5.2753      0.00000
    258       5.3384      0.00000
    259       5.3944      0.00000
    260       5.3986      0.00000
    261       5.4328      0.00000
    262       5.4914      0.00000
    263       5.4959      0.00000
    264       5.5198      0.00000
    265       5.5307      0.00000
    266       5.5424      0.00000
    267       5.5506      0.00000
    268       5.5833      0.00000
    269       5.6062      0.00000
    270       5.6112      0.00000
    271       5.6281      0.00000
    272       5.6580      0.00000
    273       5.6613      0.00000
    274       5.6829      0.00000
    275       5.7049      0.00000
    276       5.7128      0.00000
    277       5.7262      0.00000
    278       5.7573      0.00000
    279       5.7694      0.00000
    280       5.7981      0.00000
    281       5.8767      0.00000
    282       5.9211      0.00000
    283       6.0047      0.00000
    284       6.1197      0.00000
    285       6.1690      0.00000
    286       6.3042      0.00000
    287       6.9375      0.00000
    288       6.9567      0.00000
    289       7.2052      0.00000
    290       7.3145      0.00000
    291       7.5546      0.00000
    292       7.6346      0.00000
    293       7.7140      0.00000
    294       7.7526      0.00000
    295       7.8174      0.00000
    296       7.8761      0.00000
    297       7.9016      0.00000
    298       7.9586      0.00000
    299       7.9910      0.00000
    300       8.0481      0.00000
    301       8.0647      0.00000
    302       8.1177      0.00000
    303       8.1378      0.00000
    304       8.1854      0.00000

 k-point    61 :       0.4167    0.2083    0.0000
  band No.  band energies     occupation 
      1     -57.2642      2.00000
      2     -57.2395      2.00000
      3     -57.2134      2.00000
      4     -57.1936      2.00000
      5     -57.1888      2.00000
      6     -57.1591      2.00000
      7     -55.0352      2.00000
      8     -54.9681      2.00000
      9     -54.8591      2.00000
     10     -54.8483      2.00000
     11     -54.8434      2.00000
     12     -54.7849      2.00000
     13     -34.4625      2.00000
     14     -34.2228      2.00000
     15     -34.2048      2.00000
     16     -34.1979      2.00000
     17     -34.1512      2.00000
     18     -33.9458      2.00000
     19     -33.2595      2.00000
     20     -33.1380      2.00000
     21     -32.6806      2.00000
     22     -32.5416      2.00000
     23     -32.5257      2.00000
     24     -32.4967      2.00000
     25     -32.4841      2.00000
     26     -32.4683      2.00000
     27     -32.4527      2.00000
     28     -32.4417      2.00000
     29     -32.4312      2.00000
     30     -32.4217      2.00000
     31     -32.4066      2.00000
     32     -32.3975      2.00000
     33     -32.3909      2.00000
     34     -32.3884      2.00000
     35     -32.3762      2.00000
     36     -32.3718      2.00000
     37     -32.3594      2.00000
     38     -32.3547      2.00000
     39     -32.3526      2.00000
     40     -32.3505      2.00000
     41     -32.3458      2.00000
     42     -32.3247      2.00000
     43     -32.3082      2.00000
     44     -30.6999      2.00000
     45     -30.6935      2.00000
     46     -30.5913      2.00000
     47     -30.5764      2.00000
     48     -30.5727      2.00000
     49     -30.5494      2.00000
     50     -30.5454      2.00000
     51     -30.5336      2.00000
     52     -30.4837      2.00000
     53     -30.4368      2.00000
     54     -30.4223      2.00000
     55     -30.4190      2.00000
     56     -30.3860      2.00000
     57     -30.3774      2.00000
     58     -30.3397      2.00000
     59     -30.2855      2.00000
     60     -30.2254      2.00000
     61     -30.1795      2.00000
     62     -18.2666      2.00000
     63     -18.1812      2.00000
     64     -18.0667      2.00000
     65     -17.9599      2.00000
     66     -17.8729      2.00000
     67     -17.7232      2.00000
     68     -17.6390      2.00000
     69     -17.5458      2.00000
     70     -17.4277      2.00000
     71     -17.2939      2.00000
     72     -17.2781      2.00000
     73     -17.2046      2.00000
     74     -17.1544      2.00000
     75     -17.1212      2.00000
     76     -17.0922      2.00000
     77     -17.0765      2.00000
     78     -17.0319      2.00000
     79     -16.9071      2.00000
     80     -16.8656      2.00000
     81     -16.8575      2.00000
     82     -16.7161      2.00000
     83     -16.6000      2.00000
     84     -16.5455      2.00000
     85     -16.4245      2.00000
     86     -16.3494      2.00000
     87     -16.3188      2.00000
     88     -16.2816      2.00000
     89     -16.1238      2.00000
     90     -16.0284      2.00000
     91     -16.0004      2.00000
     92     -15.9451      2.00000
     93     -15.9214      2.00000
     94     -15.9083      2.00000
     95     -15.8924      2.00000
     96     -15.8702      2.00000
     97     -15.8642      2.00000
     98     -15.8495      2.00000
     99     -15.6972      2.00000
    100     -15.5948      2.00000
    101     -15.5896      2.00000
    102     -15.5822      2.00000
    103     -15.5454      2.00000
    104     -15.4752      2.00000
    105     -15.4600      2.00000
    106     -15.4092      2.00000
    107     -15.4044      2.00000
    108     -15.3794      2.00000
    109     -15.3092      2.00000
    110     -15.2781      2.00000
    111     -15.2390      2.00000
    112     -15.2299      2.00000
    113     -15.2150      2.00000
    114     -15.1612      2.00000
    115     -15.1344      2.00000
    116     -15.0153      2.00000
    117     -14.6682      2.00000
    118     -14.5092      2.00000
    119     -14.3846      2.00000
    120     -14.3166      2.00000
    121     -14.1850      2.00000
    122     -14.0410      2.00000
    123     -13.9766      2.00000
    124     -13.9365      2.00000
    125     -13.8527      2.00000
    126     -13.8369      2.00000
    127     -13.7987      2.00000
    128     -13.7754      2.00000
    129     -13.7533      2.00000
    130     -13.7233      2.00000
    131     -13.6449      2.00000
    132     -13.6318      2.00000
    133     -13.6102      2.00000
    134     -13.5913      2.00000
    135     -13.5369      2.00000
    136     -13.4811      2.00000
    137     -13.4016      2.00000
    138      -5.0933      2.00000
    139      -4.9929      2.00000
    140      -4.9710      2.00000
    141      -4.9705      2.00000
    142      -4.9268      2.00000
    143      -4.8212      2.00000
    144      -4.5361      2.00000
    145      -4.4259      2.00000
    146      -4.3470      2.00000
    147      -4.3026      2.00000
    148      -4.2486      2.00000
    149      -4.1645      2.00000
    150      -4.1499      2.00000
    151      -3.9835      2.00000
    152      -3.9197      2.00000
    153      -3.8793      2.00000
    154      -3.8232      2.00000
    155      -3.7142      2.00000
    156      -3.5729      2.00000
    157      -3.5359      2.00000
    158      -3.4800      2.00000
    159      -3.4361      2.00000
    160      -3.3451      2.00000
    161      -3.2433      2.00000
    162      -3.2362      2.00000
    163      -3.1530      2.00000
    164      -3.0996      2.00000
    165      -3.0429      2.00000
    166      -3.0349      2.00000
    167      -3.0233      2.00000
    168      -3.0035      2.00000
    169      -2.9795      2.00000
    170      -2.9156      2.00000
    171      -2.8575      2.00000
    172      -2.8521      2.00000
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    175      -2.7587      2.00000
    176      -2.7434      2.00000
    177      -2.6747      2.00000
    178      -2.6471      2.00000
    179      -2.6327      2.00000
    180      -2.5279      2.00000
    181      -2.4926      2.00000
    182      -2.3516      2.00000
    183      -2.3405      2.00000
    184      -2.2796      2.00000
    185      -2.2745      2.00000
    186      -2.2067      2.00000
    187      -2.1036      2.00000
    188      -2.0046      2.00000
    189      -1.9755      2.00000
    190      -1.9378      2.00000
    191      -1.8881      2.00000
    192      -1.8799      2.00000
    193      -1.8754      2.00000
    194      -1.8582      2.00000
    195      -1.8073      2.00000
    196      -1.7955      2.00000
    197      -1.7630      2.00000
    198      -1.7247      2.00000
    199      -1.7117      2.00000
    200      -1.5946      2.00000
    201      -1.5599      2.00000
    202      -1.5522      2.00000
    203      -1.4997      2.00000
    204      -1.4597      2.00000
    205      -1.4248      2.00000
    206      -1.3578      2.00000
    207      -1.3285      2.00000
    208      -1.3094      2.00000
    209      -1.2984      2.00000
    210      -1.2447      2.00000
    211      -1.2136      2.00000
    212      -1.2001      2.00000
    213      -1.1879      2.00000
    214      -1.1661      2.00000
    215      -1.1463      2.00000
    216      -1.0991      2.00000
    217      -1.0823      2.00000
    218      -1.0225      2.00000
    219      -1.0009      2.00000
    220      -0.9575      2.00000
    221      -0.8562      2.00000
    222      -0.7379      2.00000
    223      -0.6850      2.00000
    224      -0.5812      2.00000
    225      -0.5211      2.00000
    226      -0.5140      2.00000
    227      -0.3949      2.00000
    228      -0.3622      2.00000
    229      -0.2822      2.00000
    230      -0.1886      2.00000
    231       0.0096      2.00000
    232       0.1190      2.00000
    233       0.1875      2.00000
    234       0.2303      2.00000
    235       0.2530      2.00000
    236       0.3062      2.00000
    237       0.4018      2.00000
    238       0.4542      2.00000
    239       0.4950      2.00000
    240       0.5436      2.00000
    241       0.5935      2.00000
    242       0.5989      2.00000
    243       0.6128      2.00000
    244       0.6321      2.00000
    245       0.7002      2.00000
    246       0.8885      2.00000
    247       1.1214      2.00000
    248       1.3161      2.00000
    249       4.1087      0.05621
    250       4.3300      0.00000
    251       4.5689      0.00000
    252       4.7260      0.00000
    253       4.8480      0.00000
    254       4.9830      0.00000
    255       5.1248      0.00000
    256       5.2855      0.00000
    257       5.4159      0.00000
    258       5.4799      0.00000
    259       5.5374      0.00000
    260       5.5479      0.00000
    261       5.5706      0.00000
    262       5.6087      0.00000
    263       5.6439      0.00000
    264       5.6474      0.00000
    265       5.6702      0.00000
    266       5.6899      0.00000
    267       5.7080      0.00000
    268       5.7235      0.00000
    269       5.7324      0.00000
    270       5.7505      0.00000
    271       5.7744      0.00000
    272       5.8086      0.00000
    273       5.8129      0.00000
    274       5.8212      0.00000
    275       5.8575      0.00000
    276       5.8652      0.00000
    277       5.8658      0.00000
    278       5.8880      0.00000
    279       5.9041      0.00000
    280       5.9508      0.00000
    281       5.9716      0.00000
    282       6.0303      0.00000
    283       6.1608      0.00000
    284       6.2042      0.00000
    285       6.3275      0.00000
    286       6.5359      0.00000
    287       6.7802      0.00000
    288       6.9429      0.00000
    289       7.2919      0.00000
    290       7.5313      0.00000
    291       7.5551      0.00000
    292       7.7151      0.00000
    293       7.7591      0.00000
    294       7.8443      0.00000
    295       7.8708      0.00000
    296       7.9025      0.00000
    297       7.9975      0.00000
    298       8.0848      0.00000
    299       8.1044      0.00000
    300       8.1371      0.00000
    301       8.1778      0.00000
    302       8.1934      0.00000
    303       8.2472      0.00000
    304       8.3579      0.00000

 k-point    62 :       0.4583    0.2083    0.0000
  band No.  band energies     occupation 
      1     -57.2641      2.00000
      2     -57.2394      2.00000
      3     -57.2134      2.00000
      4     -57.1935      2.00000
      5     -57.1887      2.00000
      6     -57.1590      2.00000
      7     -55.0349      2.00000
      8     -54.9679      2.00000
      9     -54.8589      2.00000
     10     -54.8480      2.00000
     11     -54.8431      2.00000
     12     -54.7846      2.00000
     13     -34.4616      2.00000
     14     -34.2218      2.00000
     15     -34.2039      2.00000
     16     -34.1968      2.00000
     17     -34.1502      2.00000
     18     -33.9448      2.00000
     19     -33.2585      2.00000
     20     -33.1369      2.00000
     21     -32.6795      2.00000
     22     -32.5409      2.00000
     23     -32.5259      2.00000
     24     -32.4976      2.00000
     25     -32.4844      2.00000
     26     -32.4713      2.00000
     27     -32.4511      2.00000
     28     -32.4424      2.00000
     29     -32.4314      2.00000
     30     -32.4209      2.00000
     31     -32.4113      2.00000
     32     -32.3978      2.00000
     33     -32.3946      2.00000
     34     -32.3873      2.00000
     35     -32.3792      2.00000
     36     -32.3714      2.00000
     37     -32.3597      2.00000
     38     -32.3538      2.00000
     39     -32.3523      2.00000
     40     -32.3512      2.00000
     41     -32.3489      2.00000
     42     -32.3277      2.00000
     43     -32.3086      2.00000
     44     -30.7129      2.00000
     45     -30.7056      2.00000
     46     -30.6043      2.00000
     47     -30.5894      2.00000
     48     -30.5855      2.00000
     49     -30.5490      2.00000
     50     -30.5468      2.00000
     51     -30.5450      2.00000
     52     -30.4835      2.00000
     53     -30.4364      2.00000
     54     -30.4219      2.00000
     55     -30.4186      2.00000
     56     -30.3857      2.00000
     57     -30.3770      2.00000
     58     -30.3395      2.00000
     59     -30.2852      2.00000
     60     -30.2250      2.00000
     61     -30.1791      2.00000
     62     -18.2766      2.00000
     63     -18.1876      2.00000
     64     -18.0688      2.00000
     65     -17.9557      2.00000
     66     -17.8604      2.00000
     67     -17.7134      2.00000
     68     -17.6330      2.00000
     69     -17.5393      2.00000
     70     -17.4227      2.00000
     71     -17.2882      2.00000
     72     -17.2192      2.00000
     73     -17.2058      2.00000
     74     -17.0918      2.00000
     75     -17.0793      2.00000
     76     -17.0542      2.00000
     77     -17.0223      2.00000
     78     -16.9636      2.00000
     79     -16.9074      2.00000
     80     -16.8575      2.00000
     81     -16.7964      2.00000
     82     -16.7112      2.00000
     83     -16.6065      2.00000
     84     -16.5334      2.00000
     85     -16.3970      2.00000
     86     -16.3253      2.00000
     87     -16.3067      2.00000
     88     -16.2791      2.00000
     89     -16.1052      2.00000
     90     -16.0174      2.00000
     91     -15.9959      2.00000
     92     -15.9377      2.00000
     93     -15.9150      2.00000
     94     -15.8977      2.00000
     95     -15.8894      2.00000
     96     -15.8696      2.00000
     97     -15.8667      2.00000
     98     -15.8428      2.00000
     99     -15.6936      2.00000
    100     -15.5942      2.00000
    101     -15.5846      2.00000
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    103     -15.5453      2.00000
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    105     -15.4523      2.00000
    106     -15.3918      2.00000
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    109     -15.3271      2.00000
    110     -15.2957      2.00000
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    128     -13.7741      2.00000
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    130     -13.7162      2.00000
    131     -13.6414      2.00000
    132     -13.6373      2.00000
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    150      -4.1931      2.00000
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    182      -2.3933      2.00000
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    184      -2.3158      2.00000
    185      -2.2969      2.00000
    186      -2.2428      2.00000
    187      -2.1079      2.00000
    188      -2.0426      2.00000
    189      -1.9844      2.00000
    190      -1.9606      2.00000
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    192      -1.8889      2.00000
    193      -1.8766      2.00000
    194      -1.8638      2.00000
    195      -1.8315      2.00000
    196      -1.8162      2.00000
    197      -1.7894      2.00000
    198      -1.7424      2.00000
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    200      -1.6175      2.00000
    201      -1.5873      2.00000
    202      -1.5655      2.00000
    203      -1.5051      2.00000
    204      -1.4494      2.00000
    205      -1.4410      2.00000
    206      -1.3673      2.00000
    207      -1.3290      2.00000
    208      -1.3130      2.00000
    209      -1.3010      2.00000
    210      -1.2872      2.00000
    211      -1.2103      2.00000
    212      -1.2001      2.00000
    213      -1.1891      2.00000
    214      -1.1694      2.00000
    215      -1.1461      2.00000
    216      -1.0993      2.00000
    217      -1.0871      2.00000
    218      -1.0275      2.00000
    219      -0.9952      2.00000
    220      -0.9542      2.00000
    221      -0.8575      2.00000
    222      -0.7470      2.00000
    223      -0.6778      2.00000
    224      -0.5678      2.00000
    225      -0.5302      2.00000
    226      -0.5174      2.00000
    227      -0.3927      2.00000
    228      -0.3535      2.00000
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    230      -0.1703      2.00000
    231      -0.0141      2.00000
    232       0.1148      2.00000
    233       0.1600      2.00000
    234       0.2257      2.00000
    235       0.2568      2.00000
    236       0.2967      2.00000
    237       0.3960      2.00000
    238       0.4526      2.00000
    239       0.4941      2.00000
    240       0.5492      2.00000
    241       0.5952      2.00000
    242       0.6055      2.00000
    243       0.6086      2.00000
    244       0.6186      2.00000
    245       0.6947      2.00000
    246       0.9002      2.00000
    247       1.1489      2.00000
    248       1.3560      2.00000
    249       4.1244      0.03309
    250       4.3460      0.00000
    251       4.5828      0.00000
    252       4.7362      0.00000
    253       4.8585      0.00000
    254       4.9955      0.00000
    255       5.1368      0.00000
    256       5.2983      0.00000
    257       5.4284      0.00000
    258       5.5588      0.00000
    259       5.6221      0.00000
    260       5.6256      0.00000
    261       5.6807      0.00000
    262       5.6999      0.00000
    263       5.7219      0.00000
    264       5.7236      0.00000
    265       5.7512      0.00000
    266       5.7870      0.00000
    267       5.7934      0.00000
    268       5.8025      0.00000
    269       5.8470      0.00000
    270       5.8639      0.00000
    271       5.8836      0.00000
    272       5.8902      0.00000
    273       5.8948      0.00000
    274       5.9157      0.00000
    275       5.9355      0.00000
    276       5.9454      0.00000
    277       5.9965      0.00000
    278       6.0017      0.00000
    279       6.0386      0.00000
    280       6.0739      0.00000
    281       6.0788      0.00000
    282       6.1489      0.00000
    283       6.2437      0.00000
    284       6.2954      0.00000
    285       6.4384      0.00000
    286       6.5885      0.00000
    287       6.7725      0.00000
    288       6.9466      0.00000
    289       7.2214      0.00000
    290       7.4322      0.00000
    291       7.6792      0.00000
    292       7.7377      0.00000
    293       7.8493      0.00000
    294       7.8987      0.00000
    295       7.9313      0.00000
    296       7.9609      0.00000
    297       8.1613      0.00000
    298       8.1869      0.00000
    299       8.2203      0.00000
    300       8.2329      0.00000
    301       8.2404      0.00000
    302       8.3080      0.00000
    303       8.3301      0.00000
    304       8.3604      0.00000

 k-point    63 :       0.5000    0.2083    0.0000
  band No.  band energies     occupation 
      1     -57.2641      2.00000
      2     -57.2394      2.00000
      3     -57.2133      2.00000
      4     -57.1935      2.00000
      5     -57.1887      2.00000
      6     -57.1590      2.00000
      7     -55.0349      2.00000
      8     -54.9678      2.00000
      9     -54.8588      2.00000
     10     -54.8479      2.00000
     11     -54.8430      2.00000
     12     -54.7846      2.00000
     13     -34.4613      2.00000
     14     -34.2215      2.00000
     15     -34.2036      2.00000
     16     -34.1965      2.00000
     17     -34.1499      2.00000
     18     -33.9445      2.00000
     19     -33.2582      2.00000
     20     -33.1366      2.00000
     21     -32.6791      2.00000
     22     -32.5407      2.00000
     23     -32.5260      2.00000
     24     -32.4979      2.00000
     25     -32.4846      2.00000
     26     -32.4723      2.00000
     27     -32.4506      2.00000
     28     -32.4427      2.00000
     29     -32.4314      2.00000
     30     -32.4192      2.00000
     31     -32.4142      2.00000
     32     -32.3975      2.00000
     33     -32.3963      2.00000
     34     -32.3860      2.00000
     35     -32.3814      2.00000
     36     -32.3709      2.00000
     37     -32.3592      2.00000
     38     -32.3548      2.00000
     39     -32.3520      2.00000
     40     -32.3511      2.00000
     41     -32.3496      2.00000
     42     -32.3290      2.00000
     43     -32.3087      2.00000
     44     -30.7173      2.00000
     45     -30.7098      2.00000
     46     -30.6087      2.00000
     47     -30.5938      2.00000
     48     -30.5899      2.00000
     49     -30.5512      2.00000
     50     -30.5489      2.00000
     51     -30.5449      2.00000
     52     -30.4834      2.00000
     53     -30.4363      2.00000
     54     -30.4218      2.00000
     55     -30.4185      2.00000
     56     -30.3856      2.00000
     57     -30.3769      2.00000
     58     -30.3395      2.00000
     59     -30.2851      2.00000
     60     -30.2248      2.00000
     61     -30.1790      2.00000
     62     -18.2801      2.00000
     63     -18.1900      2.00000
     64     -18.0697      2.00000
     65     -17.9545      2.00000
     66     -17.8564      2.00000
     67     -17.7101      2.00000
     68     -17.6309      2.00000
     69     -17.5371      2.00000
     70     -17.4211      2.00000
     71     -17.2877      2.00000
     72     -17.2063      2.00000
     73     -17.1974      2.00000
     74     -17.0804      2.00000
     75     -17.0703      2.00000
     76     -17.0312      2.00000
     77     -16.9983      2.00000
     78     -16.9399      2.00000
     79     -16.9079      2.00000
     80     -16.8572      2.00000
     81     -16.7728      2.00000
     82     -16.7098      2.00000
     83     -16.6086      2.00000
     84     -16.5296      2.00000
     85     -16.3860      2.00000
     86     -16.3224      2.00000
     87     -16.2957      2.00000
     88     -16.2811      2.00000
     89     -16.0973      2.00000
     90     -16.0107      2.00000
     91     -15.9979      2.00000
     92     -15.9350      2.00000
     93     -15.9116      2.00000
     94     -15.8942      2.00000
     95     -15.8883      2.00000
     96     -15.8714      2.00000
     97     -15.8688      2.00000
     98     -15.8381      2.00000
     99     -15.6925      2.00000
    100     -15.5943      2.00000
    101     -15.5850      2.00000
    102     -15.5780      2.00000
    103     -15.5449      2.00000
    104     -15.4642      2.00000
    105     -15.4477      2.00000
    106     -15.3852      2.00000
    107     -15.3691      2.00000
    108     -15.3490      2.00000
    109     -15.3390      2.00000
    110     -15.3059      2.00000
    111     -15.2469      2.00000
    112     -15.2171      2.00000
    113     -15.2081      2.00000
    114     -15.1713      2.00000
    115     -15.1368      2.00000
    116     -15.0220      2.00000
    117     -14.6920      2.00000
    118     -14.5248      2.00000
    119     -14.3720      2.00000
    120     -14.3018      2.00000
    121     -14.1843      2.00000
    122     -14.0308      2.00000
    123     -13.9769      2.00000
    124     -13.9502      2.00000
    125     -13.8506      2.00000
    126     -13.8432      2.00000
    127     -13.7983      2.00000
    128     -13.7738      2.00000
    129     -13.7575      2.00000
    130     -13.7103      2.00000
    131     -13.6456      2.00000
    132     -13.6383      2.00000
    133     -13.5935      2.00000
    134     -13.5708      2.00000
    135     -13.5647      2.00000
    136     -13.4984      2.00000
    137     -13.3919      2.00000
    138      -5.3117      2.00000
    139      -5.2088      2.00000
    140      -5.1883      2.00000
    141      -5.1873      2.00000
    142      -5.1435      2.00000
    143      -5.0267      2.00000
    144      -4.5953      2.00000
    145      -4.4777      2.00000
    146      -4.3681      2.00000
    147      -4.3579      2.00000
    148      -4.3167      2.00000
    149      -4.2261      2.00000
    150      -4.2071      2.00000
    151      -3.9960      2.00000
    152      -3.9717      2.00000
    153      -3.9361      2.00000
    154      -3.8762      2.00000
    155      -3.7655      2.00000
    156      -3.5910      2.00000
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    158      -3.5233      2.00000
    159      -3.4366      2.00000
    160      -3.3581      2.00000
    161      -3.2764      2.00000
    162      -3.2729      2.00000
    163      -3.1846      2.00000
    164      -3.1539      2.00000
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    168      -3.0291      2.00000
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    182      -2.4072      2.00000
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    184      -2.3316      2.00000
    185      -2.3036      2.00000
    186      -2.2541      2.00000
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    190      -1.9758      2.00000
    191      -1.9038      2.00000
    192      -1.8874      2.00000
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    194      -1.8657      2.00000
    195      -1.8396      2.00000
    196      -1.8296      2.00000
    197      -1.7977      2.00000
    198      -1.7448      2.00000
    199      -1.7118      2.00000
    200      -1.6246      2.00000
    201      -1.5993      2.00000
    202      -1.5681      2.00000
    203      -1.5088      2.00000
    204      -1.4496      2.00000
    205      -1.4356      2.00000
    206      -1.3696      2.00000
    207      -1.3377      2.00000
    208      -1.3135      2.00000
    209      -1.3039      2.00000
    210      -1.3007      2.00000
    211      -1.2086      2.00000
    212      -1.1994      2.00000
    213      -1.1893      2.00000
    214      -1.1706      2.00000
    215      -1.1450      2.00000
    216      -1.0990      2.00000
    217      -1.0898      2.00000
    218      -1.0296      2.00000
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    220      -0.9520      2.00000
    221      -0.8587      2.00000
    222      -0.7508      2.00000
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    224      -0.5597      2.00000
    225      -0.5382      2.00000
    226      -0.5185      2.00000
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    230      -0.1631      2.00000
    231      -0.0218      2.00000
    232       0.1133      2.00000
    233       0.1473      2.00000
    234       0.2250      2.00000
    235       0.2586      2.00000
    236       0.2930      2.00000
    237       0.3940      2.00000
    238       0.4519      2.00000
    239       0.4938      2.00000
    240       0.5522      2.00000
    241       0.5953      2.00000
    242       0.6047      2.00000
    243       0.6072      2.00000
    244       0.6160      2.00000
    245       0.6925      2.00000
    246       0.9038      2.00000
    247       1.1579      2.00000
    248       1.3691      2.00000
    249       4.1298      0.02733
    250       4.3515      0.00000
    251       4.5875      0.00000
    252       4.7397      0.00000
    253       4.8621      0.00000
    254       4.9997      0.00000
    255       5.1409      0.00000
    256       5.3025      0.00000
    257       5.4323      0.00000
    258       5.5628      0.00000
    259       5.6552      0.00000
    260       5.6731      0.00000
    261       5.7023      0.00000
    262       5.7065      0.00000
    263       5.7487      0.00000
    264       5.7750      0.00000
    265       5.7800      0.00000
    266       5.8186      0.00000
    267       5.8277      0.00000
    268       5.8380      0.00000
    269       5.8727      0.00000
    270       5.8951      0.00000
    271       5.9067      0.00000
    272       5.9144      0.00000
    273       5.9392      0.00000
    274       5.9454      0.00000
    275       5.9597      0.00000
    276       5.9925      0.00000
    277       6.0452      0.00000
    278       6.0516      0.00000
    279       6.0843      0.00000
    280       6.1134      0.00000
    281       6.1270      0.00000
    282       6.2394      0.00000
    283       6.2700      0.00000
    284       6.3861      0.00000
    285       6.4007      0.00000
    286       6.4968      0.00000
    287       6.9190      0.00000
    288       6.9820      0.00000
    289       7.0870      0.00000
    290       7.3972      0.00000
    291       7.6499      0.00000
    292       7.7447      0.00000
    293       7.8648      0.00000
    294       7.9411      0.00000
    295       7.9512      0.00000
    296       8.1655      0.00000
    297       8.2200      0.00000
    298       8.2600      0.00000
    299       8.2619      0.00000
    300       8.2792      0.00000
    301       8.2973      0.00000
    302       8.2999      0.00000
    303       8.3325      0.00000
    304       8.3765      0.00000

 k-point    64 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -57.2648      2.00000
      2     -57.2400      2.00000
      3     -57.2140      2.00000
      4     -57.1941      2.00000
      5     -57.1893      2.00000
      6     -57.1596      2.00000
      7     -55.0366      2.00000
      8     -54.9696      2.00000
      9     -54.8606      2.00000
     10     -54.8497      2.00000
     11     -54.8448      2.00000
     12     -54.7864      2.00000
     13     -34.4679      2.00000
     14     -34.2287      2.00000
     15     -34.2106      2.00000
     16     -34.2041      2.00000
     17     -34.1573      2.00000
     18     -33.9520      2.00000
     19     -33.2652      2.00000
     20     -33.1445      2.00000
     21     -32.6877      2.00000
     22     -32.5476      2.00000
     23     -32.5264      2.00000
     24     -32.4908      2.00000
     25     -32.4854      2.00000
     26     -32.4637      2.00000
     27     -32.4436      2.00000
     28     -32.4386      2.00000
     29     -32.4304      2.00000
     30     -32.4080      2.00000
     31     -32.3998      2.00000
     32     -32.3829      2.00000
     33     -32.3826      2.00000
     34     -32.3749      2.00000
     35     -32.3642      2.00000
     36     -32.3629      2.00000
     37     -32.3612      2.00000
     38     -32.3609      2.00000
     39     -32.3560      2.00000
     40     -32.3457      2.00000
     41     -32.3315      2.00000
     42     -32.3152      2.00000
     43     -32.3047      2.00000
     44     -30.5855      2.00000
     45     -30.5850      2.00000
     46     -30.5845      2.00000
     47     -30.5833      2.00000
     48     -30.4851      2.00000
     49     -30.4757      2.00000
     50     -30.4749      2.00000
     51     -30.4612      2.00000
     52     -30.4601      2.00000
     53     -30.4574      2.00000
     54     -30.4574      2.00000
     55     -30.4167      2.00000
     56     -30.4160      2.00000
     57     -30.3874      2.00000
     58     -30.3408      2.00000
     59     -30.2872      2.00000
     60     -30.2277      2.00000
     61     -30.1818      2.00000
     62     -18.1630      2.00000
     63     -18.1073      2.00000
     64     -18.0238      2.00000
     65     -17.9681      2.00000
     66     -17.9184      2.00000
     67     -17.7396      2.00000
     68     -17.7389      2.00000
     69     -17.6399      2.00000
     70     -17.5983      2.00000
     71     -17.5710      2.00000
     72     -17.5598      2.00000
     73     -17.5092      2.00000
     74     -17.5090      2.00000
     75     -17.3958      2.00000
     76     -17.3362      2.00000
     77     -17.2718      2.00000
     78     -17.1777      2.00000
     79     -17.0525      2.00000
     80     -16.9429      2.00000
     81     -16.8643      2.00000
     82     -16.7509      2.00000
     83     -16.6397      2.00000
     84     -16.5355      2.00000
     85     -16.5350      2.00000
     86     -16.5137      2.00000
     87     -16.3670      2.00000
     88     -16.3079      2.00000
     89     -16.1708      2.00000
     90     -16.0831      2.00000
     91     -16.0354      2.00000
     92     -16.0000      2.00000
     93     -15.9565      2.00000
     94     -15.9462      2.00000
     95     -15.9367      2.00000
     96     -15.8964      2.00000
     97     -15.8646      2.00000
     98     -15.8350      2.00000
     99     -15.7322      2.00000
    100     -15.6167      2.00000
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    128     -13.7544      2.00000
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    150      -3.6594      2.00000
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    186      -1.9855      2.00000
    187      -1.9330      2.00000
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    189      -1.9150      2.00000
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    215      -1.0992      2.00000
    216      -1.0345      2.00000
    217      -1.0315      2.00000
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    238       0.4742      2.00000
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    240       0.5781      2.00000
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    250       4.4019      0.00000
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 k-point    65 :       0.2917    0.2500    0.0000
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      2     -57.2398      2.00000
      3     -57.2137      2.00000
      4     -57.1939      2.00000
      5     -57.1891      2.00000
      6     -57.1594      2.00000
      7     -55.0360      2.00000
      8     -54.9690      2.00000
      9     -54.8600      2.00000
     10     -54.8491      2.00000
     11     -54.8442      2.00000
     12     -54.7857      2.00000
     13     -34.4655      2.00000
     14     -34.2262      2.00000
     15     -34.2081      2.00000
     16     -34.2015      2.00000
     17     -34.1547      2.00000
     18     -33.9493      2.00000
     19     -33.2625      2.00000
     20     -33.1415      2.00000
     21     -32.6838      2.00000
     22     -32.5431      2.00000
     23     -32.5232      2.00000
     24     -32.4912      2.00000
     25     -32.4828      2.00000
     26     -32.4588      2.00000
     27     -32.4505      2.00000
     28     -32.4404      2.00000
     29     -32.4339      2.00000
     30     -32.4133      2.00000
     31     -32.4031      2.00000
     32     -32.3874      2.00000
     33     -32.3866      2.00000
     34     -32.3792      2.00000
     35     -32.3712      2.00000
     36     -32.3680      2.00000
     37     -32.3665      2.00000
     38     -32.3618      2.00000
     39     -32.3567      2.00000
     40     -32.3505      2.00000
     41     -32.3359      2.00000
     42     -32.3179      2.00000
     43     -32.3060      2.00000
     44     -30.6189      2.00000
     45     -30.6178      2.00000
     46     -30.5844      2.00000
     47     -30.5830      2.00000
     48     -30.5103      2.00000
     49     -30.4955      2.00000
     50     -30.4923      2.00000
     51     -30.4843      2.00000
     52     -30.4744      2.00000
     53     -30.4596      2.00000
     54     -30.4566      2.00000
     55     -30.4517      2.00000
     56     -30.4155      2.00000
     57     -30.3866      2.00000
     58     -30.3401      2.00000
     59     -30.2863      2.00000
     60     -30.2266      2.00000
     61     -30.1807      2.00000
     62     -18.1342      2.00000
     63     -18.0522      2.00000
     64     -17.9612      2.00000
     65     -17.8844      2.00000
     66     -17.8305      2.00000
     67     -17.6639      2.00000
     68     -17.6529      2.00000
     69     -17.5919      2.00000
     70     -17.5269      2.00000
     71     -17.4823      2.00000
     72     -17.4687      2.00000
     73     -17.4491      2.00000
     74     -17.4217      2.00000
     75     -17.3536      2.00000
     76     -17.2644      2.00000
     77     -17.2249      2.00000
     78     -17.1671      2.00000
     79     -17.0294      2.00000
     80     -16.8913      2.00000
     81     -16.8321      2.00000
     82     -16.7104      2.00000
     83     -16.5824      2.00000
     84     -16.5356      2.00000
     85     -16.4883      2.00000
     86     -16.4567      2.00000
     87     -16.3628      2.00000
     88     -16.3063      2.00000
     89     -16.1527      2.00000
     90     -16.0756      2.00000
     91     -16.0188      2.00000
     92     -15.9916      2.00000
     93     -15.9436      2.00000
     94     -15.9319      2.00000
     95     -15.9174      2.00000
     96     -15.8909      2.00000
     97     -15.8482      2.00000
     98     -15.8448      2.00000
     99     -15.7380      2.00000
    100     -15.6265      2.00000
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    286       6.0466      0.00000
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    300       7.9469      0.00000
    301       7.9819      0.00000
    302       8.0011      0.00000
    303       8.0630      0.00000
    304       8.0930      0.00000

 k-point    66 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -57.2643      2.00000
      2     -57.2396      2.00000
      3     -57.2135      2.00000
      4     -57.1937      2.00000
      5     -57.1889      2.00000
      6     -57.1592      2.00000
      7     -55.0354      2.00000
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      9     -54.8594      2.00000
     10     -54.8485      2.00000
     11     -54.8436      2.00000
     12     -54.7851      2.00000
     13     -34.4634      2.00000
     14     -34.2238      2.00000
     15     -34.2057      2.00000
     16     -34.1991      2.00000
     17     -34.1523      2.00000
     18     -33.9469      2.00000
     19     -33.2600      2.00000
     20     -33.1387      2.00000
     21     -32.6802      2.00000
     22     -32.5391      2.00000
     23     -32.5207      2.00000
     24     -32.4929      2.00000
     25     -32.4800      2.00000
     26     -32.4583      2.00000
     27     -32.4544      2.00000
     28     -32.4413      2.00000
     29     -32.4367      2.00000
     30     -32.4182      2.00000
     31     -32.4060      2.00000
     32     -32.3924      2.00000
     33     -32.3895      2.00000
     34     -32.3833      2.00000
     35     -32.3787      2.00000
     36     -32.3721      2.00000
     37     -32.3675      2.00000
     38     -32.3624      2.00000
     39     -32.3574      2.00000
     40     -32.3548      2.00000
     41     -32.3408      2.00000
     42     -32.3217      2.00000
     43     -32.3069      2.00000
     44     -30.6511      2.00000
     45     -30.6479      2.00000
     46     -30.5837      2.00000
     47     -30.5823      2.00000
     48     -30.5424      2.00000
     49     -30.5276      2.00000
     50     -30.5242      2.00000
     51     -30.4843      2.00000
     52     -30.4837      2.00000
     53     -30.4735      2.00000
     54     -30.4589      2.00000
     55     -30.4557      2.00000
     56     -30.4147      2.00000
     57     -30.3858      2.00000
     58     -30.3394      2.00000
     59     -30.2855      2.00000
     60     -30.2257      2.00000
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     62     -18.1301      2.00000
     63     -18.0347      2.00000
     64     -17.9303      2.00000
     65     -17.8372      2.00000
     66     -17.7676      2.00000
     67     -17.6147      2.00000
     68     -17.5902      2.00000
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     70     -17.4728      2.00000
     71     -17.3947      2.00000
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     88     -16.2998      2.00000
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     92     -15.9759      2.00000
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    180      -2.3770      2.00000
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    198      -1.7564      2.00000
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    200      -1.6868      2.00000
    201      -1.6410      2.00000
    202      -1.5381      2.00000
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    205      -1.4682      2.00000
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    207      -1.3828      2.00000
    208      -1.2607      2.00000
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    210      -1.1982      2.00000
    211      -1.1664      2.00000
    212      -1.1122      2.00000
    213      -1.0930      2.00000
    214      -1.0638      2.00000
    215      -1.0265      2.00000
    216      -1.0102      2.00000
    217      -0.9731      2.00000
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    220      -0.8920      2.00000
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    239       0.5959      2.00000
    240       0.6313      2.00000
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    300       8.0359      0.00000
    301       8.0686      0.00000
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    304       8.1636      0.00000

 k-point    67 :       0.3750    0.2500    0.0000
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      2     -57.2394      2.00000
      3     -57.2134      2.00000
      4     -57.1935      2.00000
      5     -57.1887      2.00000
      6     -57.1590      2.00000
      7     -55.0349      2.00000
      8     -54.9679      2.00000
      9     -54.8589      2.00000
     10     -54.8480      2.00000
     11     -54.8431      2.00000
     12     -54.7846      2.00000
     13     -34.4615      2.00000
     14     -34.2218      2.00000
     15     -34.2037      2.00000
     16     -34.1970      2.00000
     17     -34.1502      2.00000
     18     -33.9448      2.00000
     19     -33.2578      2.00000
     20     -33.1364      2.00000
     21     -32.6772      2.00000
     22     -32.5361      2.00000
     23     -32.5191      2.00000
     24     -32.4947      2.00000
     25     -32.4780      2.00000
     26     -32.4649      2.00000
     27     -32.4514      2.00000
     28     -32.4416      2.00000
     29     -32.4385      2.00000
     30     -32.4219      2.00000
     31     -32.4080      2.00000
     32     -32.3984      2.00000
     33     -32.3915      2.00000
     34     -32.3870      2.00000
     35     -32.3829      2.00000
     36     -32.3748      2.00000
     37     -32.3669      2.00000
     38     -32.3635      2.00000
     39     -32.3598      2.00000
     40     -32.3563      2.00000
     41     -32.3460      2.00000
     42     -32.3262      2.00000
     43     -32.3076      2.00000
     44     -30.6785      2.00000
     45     -30.6734      2.00000
     46     -30.5830      2.00000
     47     -30.5816      2.00000
     48     -30.5698      2.00000
     49     -30.5549      2.00000
     50     -30.5513      2.00000
     51     -30.5119      2.00000
     52     -30.4831      2.00000
     53     -30.4729      2.00000
     54     -30.4583      2.00000
     55     -30.4549      2.00000
     56     -30.4139      2.00000
     57     -30.3852      2.00000
     58     -30.3389      2.00000
     59     -30.2848      2.00000
     60     -30.2248      2.00000
     61     -30.1789      2.00000
     62     -18.1363      2.00000
     63     -18.0346      2.00000
     64     -17.9193      2.00000
     65     -17.8129      2.00000
     66     -17.7264      2.00000
     67     -17.5829      2.00000
     68     -17.5707      2.00000
     69     -17.4965      2.00000
     70     -17.3919      2.00000
     71     -17.3560      2.00000
     72     -17.2491      2.00000
     73     -17.2285      2.00000
     74     -17.2188      2.00000
     75     -17.1997      2.00000
     76     -17.1541      2.00000
     77     -17.1319      2.00000
     78     -17.0163      2.00000
     79     -16.9600      2.00000
     80     -16.8311      2.00000
     81     -16.7898      2.00000
     82     -16.6536      2.00000
     83     -16.5366      2.00000
     84     -16.4957      2.00000
     85     -16.4225      2.00000
     86     -16.3432      2.00000
     87     -16.3225      2.00000
     88     -16.2855      2.00000
     89     -16.1125      2.00000
     90     -16.0450      2.00000
     91     -15.9886      2.00000
     92     -15.9567      2.00000
     93     -15.9216      2.00000
     94     -15.8961      2.00000
     95     -15.8881      2.00000
     96     -15.8763      2.00000
     97     -15.8711      2.00000
     98     -15.8299      2.00000
     99     -15.7298      2.00000
    100     -15.6302      2.00000
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    110     -15.2956      2.00000
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    123     -13.9928      2.00000
    124     -13.9422      2.00000
    125     -13.8864      2.00000
    126     -13.8520      2.00000
    127     -13.8187      2.00000
    128     -13.8030      2.00000
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    150      -4.1834      2.00000
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    160      -3.4700      2.00000
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    202      -1.5799      2.00000
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    206      -1.4443      2.00000
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    238       0.5162      2.00000
    239       0.5914      2.00000
    240       0.6531      2.00000
    241       0.6910      2.00000
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    243       0.7606      2.00000
    244       0.7748      2.00000
    245       0.8598      2.00000
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    247       1.0865      2.00000
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    249       4.4263      0.00000
    250       4.6092      0.00000
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    253       5.0320      0.00000
    254       5.1521      0.00000
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    256       5.3123      0.00000
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    259       5.4242      0.00000
    260       5.5095      0.00000
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    262       5.5466      0.00000
    263       5.5772      0.00000
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    266       5.6384      0.00000
    267       5.6652      0.00000
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    269       5.6918      0.00000
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    271       5.7396      0.00000
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    280       5.9247      0.00000
    281       5.9533      0.00000
    282       5.9588      0.00000
    283       6.0448      0.00000
    284       6.1497      0.00000
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    286       6.4443      0.00000
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    297       8.0085      0.00000
    298       8.0460      0.00000
    299       8.0873      0.00000
    300       8.1152      0.00000
    301       8.1840      0.00000
    302       8.2320      0.00000
    303       8.2672      0.00000
    304       8.3031      0.00000

 k-point    68 :       0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1     -57.2640      2.00000
      2     -57.2393      2.00000
      3     -57.2132      2.00000
      4     -57.1934      2.00000
      5     -57.1886      2.00000
      6     -57.1589      2.00000
      7     -55.0346      2.00000
      8     -54.9675      2.00000
      9     -54.8585      2.00000
     10     -54.8476      2.00000
     11     -54.8427      2.00000
     12     -54.7843      2.00000
     13     -34.4601      2.00000
     14     -34.2202      2.00000
     15     -34.2022      2.00000
     16     -34.1954      2.00000
     17     -34.1487      2.00000
     18     -33.9432      2.00000
     19     -33.2561      2.00000
     20     -33.1345      2.00000
     21     -32.6750      2.00000
     22     -32.5340      2.00000
     23     -32.5183      2.00000
     24     -32.4962      2.00000
     25     -32.4771      2.00000
     26     -32.4699      2.00000
     27     -32.4503      2.00000
     28     -32.4419      2.00000
     29     -32.4389      2.00000
     30     -32.4234      2.00000
     31     -32.4093      2.00000
     32     -32.4039      2.00000
     33     -32.3946      2.00000
     34     -32.3890      2.00000
     35     -32.3833      2.00000
     36     -32.3775      2.00000
     37     -32.3656      2.00000
     38     -32.3646      2.00000
     39     -32.3612      2.00000
     40     -32.3570      2.00000
     41     -32.3508      2.00000
     42     -32.3308      2.00000
     43     -32.3080      2.00000
     44     -30.6993      2.00000
     45     -30.6929      2.00000
     46     -30.5906      2.00000
     47     -30.5825      2.00000
     48     -30.5811      2.00000
     49     -30.5757      2.00000
     50     -30.5719      2.00000
     51     -30.5329      2.00000
     52     -30.4826      2.00000
     53     -30.4724      2.00000
     54     -30.4578      2.00000
     55     -30.4543      2.00000
     56     -30.4134      2.00000
     57     -30.3847      2.00000
     58     -30.3384      2.00000
     59     -30.2843      2.00000
     60     -30.2242      2.00000
     61     -30.1783      2.00000
     62     -18.1448      2.00000
     63     -18.0398      2.00000
     64     -17.9172      2.00000
     65     -17.8008      2.00000
     66     -17.7010      2.00000
     67     -17.5642      2.00000
     68     -17.5563      2.00000
     69     -17.4788      2.00000
     70     -17.3654      2.00000
     71     -17.2753      2.00000
     72     -17.2328      2.00000
     73     -17.1494      2.00000
     74     -17.1305      2.00000
     75     -17.1197      2.00000
     76     -17.1008      2.00000
     77     -17.0330      2.00000
     78     -17.0054      2.00000
     79     -16.8639      2.00000
     80     -16.8217      2.00000
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     84     -16.4709      2.00000
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     86     -16.3316      2.00000
     87     -16.2950      2.00000
     88     -16.2566      2.00000
     89     -16.0902      2.00000
     90     -16.0281      2.00000
     91     -15.9765      2.00000
     92     -15.9377      2.00000
     93     -15.9096      2.00000
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     95     -15.8835      2.00000
     96     -15.8792      2.00000
     97     -15.8679      2.00000
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    150      -4.2481      2.00000
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    157      -3.6320      2.00000
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    164      -3.3067      2.00000
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    195      -1.9060      2.00000
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    198      -1.8183      2.00000
    199      -1.7523      2.00000
    200      -1.7412      2.00000
    201      -1.6697      2.00000
    202      -1.6021      2.00000
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    206      -1.4481      2.00000
    207      -1.3996      2.00000
    208      -1.3262      2.00000
    209      -1.2470      2.00000
    210      -1.2223      2.00000
    211      -1.1454      2.00000
    212      -1.1321      2.00000
    213      -1.0750      2.00000
    214      -1.0618      2.00000
    215      -0.9729      2.00000
    216      -0.9705      2.00000
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    232       0.1048      2.00000
    233       0.2271      2.00000
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    236       0.4215      2.00000
    237       0.4504      2.00000
    238       0.5157      2.00000
    239       0.5860      2.00000
    240       0.6621      2.00000
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    243       0.7771      2.00000
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    249       4.4491      0.00000
    250       4.6334      0.00000
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    254       5.1728      0.00000
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    256       5.4410      0.00000
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    263       5.6946      0.00000
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    280       6.0420      0.00000
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    292       7.7159      0.00000
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    301       8.2848      0.00000
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    303       8.3398      0.00000
    304       8.3584      0.00000

 k-point    69 :       0.4583    0.2500    0.0000
  band No.  band energies     occupation 
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      2     -57.2392      2.00000
      3     -57.2131      2.00000
      4     -57.1933      2.00000
      5     -57.1885      2.00000
      6     -57.1588      2.00000
      7     -55.0343      2.00000
      8     -54.9673      2.00000
      9     -54.8583      2.00000
     10     -54.8474      2.00000
     11     -54.8425      2.00000
     12     -54.7840      2.00000
     13     -34.4592      2.00000
     14     -34.2192      2.00000
     15     -34.2012      2.00000
     16     -34.1944      2.00000
     17     -34.1477      2.00000
     18     -33.9421      2.00000
     19     -33.2551      2.00000
     20     -33.1334      2.00000
     21     -32.6737      2.00000
     22     -32.5329      2.00000
     23     -32.5180      2.00000
     24     -32.4971      2.00000
     25     -32.4773      2.00000
     26     -32.4725      2.00000
     27     -32.4502      2.00000
     28     -32.4421      2.00000
     29     -32.4391      2.00000
     30     -32.4223      2.00000
     31     -32.4117      2.00000
     32     -32.4065      2.00000
     33     -32.3980      2.00000
     34     -32.3880      2.00000
     35     -32.3830      2.00000
     36     -32.3806      2.00000
     37     -32.3656      2.00000
     38     -32.3629      2.00000
     39     -32.3618      2.00000
     40     -32.3587      2.00000
     41     -32.3537      2.00000
     42     -32.3347      2.00000
     43     -32.3083      2.00000
     44     -30.7123      2.00000
     45     -30.7050      2.00000
     46     -30.6036      2.00000
     47     -30.5887      2.00000
     48     -30.5848      2.00000
     49     -30.5822      2.00000
     50     -30.5808      2.00000
     51     -30.5461      2.00000
     52     -30.4823      2.00000
     53     -30.4721      2.00000
     54     -30.4575      2.00000
     55     -30.4539      2.00000
     56     -30.4131      2.00000
     57     -30.3844      2.00000
     58     -30.3382      2.00000
     59     -30.2839      2.00000
     60     -30.2238      2.00000
     61     -30.1779      2.00000
     62     -18.1513      2.00000
     63     -18.0445      2.00000
     64     -17.9177      2.00000
     65     -17.7953      2.00000
     66     -17.6873      2.00000
     67     -17.5557      2.00000
     68     -17.5452      2.00000
     69     -17.4691      2.00000
     70     -17.3564      2.00000
     71     -17.2300      2.00000
     72     -17.2104      2.00000
     73     -17.1441      2.00000
     74     -17.0673      2.00000
     75     -17.0542      2.00000
     76     -17.0356      2.00000
     77     -17.0045      2.00000
     78     -16.9662      2.00000
     79     -16.8188      2.00000
     80     -16.7981      2.00000
     81     -16.7727      2.00000
     82     -16.6296      2.00000
     83     -16.5365      2.00000
     84     -16.4570      2.00000
     85     -16.3601      2.00000
     86     -16.3265      2.00000
     87     -16.2845      2.00000
     88     -16.2324      2.00000
     89     -16.0709      2.00000
     90     -16.0144      2.00000
     91     -15.9693      2.00000
     92     -15.9216      2.00000
     93     -15.9019      2.00000
     94     -15.8920      2.00000
     95     -15.8858      2.00000
     96     -15.8691      2.00000
     97     -15.8614      2.00000
     98     -15.8353      2.00000
     99     -15.7194      2.00000
    100     -15.6283      2.00000
    101     -15.6071      2.00000
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    103     -15.5333      2.00000
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    105     -15.4698      2.00000
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    107     -15.4039      2.00000
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    110     -15.3416      2.00000
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    113     -15.2299      2.00000
    114     -15.2146      2.00000
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    116     -15.0652      2.00000
    117     -14.7188      2.00000
    118     -14.5456      2.00000
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    120     -14.3231      2.00000
    121     -14.2251      2.00000
    122     -14.1027      2.00000
    123     -13.9932      2.00000
    124     -13.9746      2.00000
    125     -13.8852      2.00000
    126     -13.8657      2.00000
    127     -13.8264      2.00000
    128     -13.8063      2.00000
    129     -13.7715      2.00000
    130     -13.7365      2.00000
    131     -13.6851      2.00000
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    138      -5.2621      2.00000
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    140      -5.1399      2.00000
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    142      -5.0949      2.00000
    143      -4.9809      2.00000
    144      -4.5691      2.00000
    145      -4.5009      2.00000
    146      -4.4866      2.00000
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    148      -4.3671      2.00000
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    150      -4.2882      2.00000
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    152      -4.0237      2.00000
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    154      -3.9804      2.00000
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    160      -3.5223      2.00000
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    200      -1.7223      2.00000
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    202      -1.6354      2.00000
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    206      -1.4428      2.00000
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    215      -0.9593      2.00000
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    220      -0.8452      2.00000
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    228      -0.3366      2.00000
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    230      -0.1415      2.00000
    231      -0.0441      2.00000
    232       0.1002      2.00000
    233       0.1981      2.00000
    234       0.2829      2.00000
    235       0.4154      2.00000
    236       0.4342      2.00000
    237       0.4456      2.00000
    238       0.5152      2.00000
    239       0.5820      2.00000
    240       0.6636      2.00000
    241       0.7104      2.00000
    242       0.7685      2.00000
    243       0.7797      2.00000
    244       0.8076      2.00000
    245       0.8757      2.00000
    246       0.9435      2.00000
    247       1.1584      2.00000
    248       1.3638      2.00000
    249       4.4634      0.00000
    250       4.6484      0.00000
    251       4.8279      0.00000
    252       4.9551      0.00000
    253       5.0584      0.00000
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    256       5.4543      0.00000
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    258       5.6350      0.00000
    259       5.6753      0.00000
    260       5.7073      0.00000
    261       5.7444      0.00000
    262       5.7507      0.00000
    263       5.7539      0.00000
    264       5.7927      0.00000
    265       5.8095      0.00000
    266       5.8253      0.00000
    267       5.8653      0.00000
    268       5.8727      0.00000
    269       5.9013      0.00000
    270       5.9152      0.00000
    271       5.9381      0.00000
    272       5.9646      0.00000
    273       5.9783      0.00000
    274       6.0130      0.00000
    275       6.0166      0.00000
    276       6.0442      0.00000
    277       6.0762      0.00000
    278       6.1030      0.00000
    279       6.1318      0.00000
    280       6.1703      0.00000
    281       6.1969      0.00000
    282       6.2390      0.00000
    283       6.2736      0.00000
    284       6.3491      0.00000
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    286       6.6641      0.00000
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    288       7.0573      0.00000
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    291       7.6003      0.00000
    292       7.7743      0.00000
    293       7.8653      0.00000
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    295       8.0060      0.00000
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    297       8.2306      0.00000
    298       8.2422      0.00000
    299       8.3022      0.00000
    300       8.3156      0.00000
    301       8.3543      0.00000
    302       8.3878      0.00000
    303       8.3957      0.00000
    304       8.5272      0.00000

 k-point    70 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -57.2639      2.00000
      2     -57.2392      2.00000
      3     -57.2131      2.00000
      4     -57.1932      2.00000
      5     -57.1885      2.00000
      6     -57.1587      2.00000
      7     -55.0343      2.00000
      8     -54.9672      2.00000
      9     -54.8582      2.00000
     10     -54.8473      2.00000
     11     -54.8424      2.00000
     12     -54.7839      2.00000
     13     -34.4589      2.00000
     14     -34.2189      2.00000
     15     -34.2009      2.00000
     16     -34.1941      2.00000
     17     -34.1473      2.00000
     18     -33.9418      2.00000
     19     -33.2547      2.00000
     20     -33.1330      2.00000
     21     -32.6732      2.00000
     22     -32.5326      2.00000
     23     -32.5179      2.00000
     24     -32.4975      2.00000
     25     -32.4776      2.00000
     26     -32.4732      2.00000
     27     -32.4503      2.00000
     28     -32.4421      2.00000
     29     -32.4393      2.00000
     30     -32.4209      2.00000
     31     -32.4138      2.00000
     32     -32.4067      2.00000
     33     -32.3994      2.00000
     34     -32.3856      2.00000
     35     -32.3852      2.00000
     36     -32.3813      2.00000
     37     -32.3648      2.00000
     38     -32.3629      2.00000
     39     -32.3616      2.00000
     40     -32.3600      2.00000
     41     -32.3543      2.00000
     42     -32.3363      2.00000
     43     -32.3083      2.00000
     44     -30.7167      2.00000
     45     -30.7091      2.00000
     46     -30.6080      2.00000
     47     -30.5931      2.00000
     48     -30.5892      2.00000
     49     -30.5821      2.00000
     50     -30.5807      2.00000
     51     -30.5505      2.00000
     52     -30.4822      2.00000
     53     -30.4720      2.00000
     54     -30.4574      2.00000
     55     -30.4537      2.00000
     56     -30.4129      2.00000
     57     -30.3843      2.00000
     58     -30.3381      2.00000
     59     -30.2838      2.00000
     60     -30.2237      2.00000
     61     -30.1777      2.00000
     62     -18.1537      2.00000
     63     -18.0464      2.00000
     64     -17.9182      2.00000
     65     -17.7937      2.00000
     66     -17.6829      2.00000
     67     -17.5531      2.00000
     68     -17.5413      2.00000
     69     -17.4659      2.00000
     70     -17.3536      2.00000
     71     -17.2271      2.00000
     72     -17.1898      2.00000
     73     -17.1424      2.00000
     74     -17.0455      2.00000
     75     -17.0315      2.00000
     76     -17.0129      2.00000
     77     -17.0040      2.00000
     78     -16.9437      2.00000
     79     -16.8182      2.00000
     80     -16.7753      2.00000
     81     -16.7711      2.00000
     82     -16.6270      2.00000
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     84     -16.4525      2.00000
     85     -16.3481      2.00000
     86     -16.3266      2.00000
     87     -16.2812      2.00000
     88     -16.2243      2.00000
     89     -16.0631      2.00000
     90     -16.0085      2.00000
     91     -15.9675      2.00000
     92     -15.9133      2.00000
     93     -15.9013      2.00000
     94     -15.8951      2.00000
     95     -15.8862      2.00000
     96     -15.8661      2.00000
     97     -15.8572      2.00000
     98     -15.8392      2.00000
     99     -15.7182      2.00000
    100     -15.6279      2.00000
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    123     -13.9942      2.00000
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    128     -13.8073      2.00000
    129     -13.7761      2.00000
    130     -13.7238      2.00000
    131     -13.7037      2.00000
    132     -13.6566      2.00000
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    304       8.5581      0.00000

 k-point    71 :       0.2917    0.2917    0.0000
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      2     -57.2396      2.00000
      3     -57.2135      2.00000
      4     -57.1937      2.00000
      5     -57.1889      2.00000
      6     -57.1592      2.00000
      7     -55.0354      2.00000
      8     -54.9683      2.00000
      9     -54.8593      2.00000
     10     -54.8485      2.00000
     11     -54.8436      2.00000
     12     -54.7851      2.00000
     13     -34.4632      2.00000
     14     -34.2236      2.00000
     15     -34.2055      2.00000
     16     -34.1990      2.00000
     17     -34.1521      2.00000
     18     -33.9467      2.00000
     19     -33.2596      2.00000
     20     -33.1384      2.00000
     21     -32.6794      2.00000
     22     -32.5377      2.00000
     23     -32.5189      2.00000
     24     -32.4919      2.00000
     25     -32.4783      2.00000
     26     -32.4539      2.00000
     27     -32.4535      2.00000
     28     -32.4461      2.00000
     29     -32.4365      2.00000
     30     -32.4181      2.00000
     31     -32.4068      2.00000
     32     -32.3926      2.00000
     33     -32.3908      2.00000
     34     -32.3816      2.00000
     35     -32.3747      2.00000
     36     -32.3729      2.00000
     37     -32.3712      2.00000
     38     -32.3710      2.00000
     39     -32.3593      2.00000
     40     -32.3548      2.00000
     41     -32.3406      2.00000
     42     -32.3218      2.00000
     43     -32.3067      2.00000
     44     -30.6187      2.00000
     45     -30.6176      2.00000
     46     -30.6173      2.00000
     47     -30.6168      2.00000
     48     -30.5099      2.00000
     49     -30.5091      2.00000
     50     -30.4953      2.00000
     51     -30.4942      2.00000
     52     -30.4913      2.00000
     53     -30.4912      2.00000
     54     -30.4835      2.00000
     55     -30.4512      2.00000
     56     -30.4506      2.00000
     57     -30.3856      2.00000
     58     -30.3392      2.00000
     59     -30.2853      2.00000
     60     -30.2256      2.00000
     61     -30.1796      2.00000
     62     -18.0784      2.00000
     63     -17.9664      2.00000
     64     -17.8619      2.00000
     65     -17.7726      2.00000
     66     -17.7047      2.00000
     67     -17.5996      2.00000
     68     -17.5514      2.00000
     69     -17.5037      2.00000
     70     -17.4587      2.00000
     71     -17.4523      2.00000
     72     -17.4201      2.00000
     73     -17.4028      2.00000
     74     -17.3524      2.00000
     75     -17.3149      2.00000
     76     -17.2119      2.00000
     77     -17.1856      2.00000
     78     -17.1404      2.00000
     79     -16.9925      2.00000
     80     -16.8305      2.00000
     81     -16.7858      2.00000
     82     -16.6584      2.00000
     83     -16.5192      2.00000
     84     -16.5152      2.00000
     85     -16.4556      2.00000
     86     -16.3776      2.00000
     87     -16.3654      2.00000
     88     -16.3079      2.00000
     89     -16.1287      2.00000
     90     -16.0751      2.00000
     91     -15.9971      2.00000
     92     -15.9915      2.00000
     93     -15.9245      2.00000
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     95     -15.9003      2.00000
     96     -15.8772      2.00000
     97     -15.8543      2.00000
     98     -15.8302      2.00000
     99     -15.7526      2.00000
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    122     -14.1134      2.00000
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    124     -13.9150      2.00000
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    234       0.3253      2.00000
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    239       0.6444      2.00000
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    241       0.7226      2.00000
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    245       0.8813      2.00000
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    260       5.3000      0.00000
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    280       5.7637      0.00000
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    299       8.0288      0.00000
    300       8.0314      0.00000
    301       8.0783      0.00000
    302       8.0851      0.00000
    303       8.0990      0.00000
    304       8.1415      0.00000

 k-point    72 :       0.3333    0.2917    0.0000
  band No.  band energies     occupation 
      1     -57.2641      2.00000
      2     -57.2394      2.00000
      3     -57.2133      2.00000
      4     -57.1935      2.00000
      5     -57.1887      2.00000
      6     -57.1590      2.00000
      7     -55.0348      2.00000
      8     -54.9678      2.00000
      9     -54.8588      2.00000
     10     -54.8479      2.00000
     11     -54.8430      2.00000
     12     -54.7845      2.00000
     13     -34.4610      2.00000
     14     -34.2212      2.00000
     15     -34.2031      2.00000
     16     -34.1966      2.00000
     17     -34.1497      2.00000
     18     -33.9442      2.00000
     19     -33.2569      2.00000
     20     -33.1355      2.00000
     21     -32.6753      2.00000
     22     -32.5328      2.00000
     23     -32.5152      2.00000
     24     -32.4932      2.00000
     25     -32.4741      2.00000
     26     -32.4602      2.00000
     27     -32.4503      2.00000
     28     -32.4484      2.00000
     29     -32.4374      2.00000
     30     -32.4226      2.00000
     31     -32.4104      2.00000
     32     -32.3965      2.00000
     33     -32.3954      2.00000
     34     -32.3845      2.00000
     35     -32.3811      2.00000
     36     -32.3775      2.00000
     37     -32.3759      2.00000
     38     -32.3721      2.00000
     39     -32.3633      2.00000
     40     -32.3573      2.00000
     41     -32.3455      2.00000
     42     -32.3268      2.00000
     43     -32.3073      2.00000
     44     -30.6504      2.00000
     45     -30.6472      2.00000
     46     -30.6174      2.00000
     47     -30.6164      2.00000
     48     -30.5417      2.00000
     49     -30.5269      2.00000
     50     -30.5234      2.00000
     51     -30.5087      2.00000
     52     -30.4939      2.00000
     53     -30.4905      2.00000
     54     -30.4835      2.00000
     55     -30.4827      2.00000
     56     -30.4501      2.00000
     57     -30.3848      2.00000
     58     -30.3384      2.00000
     59     -30.2844      2.00000
     60     -30.2246      2.00000
     61     -30.1786      2.00000
     62     -18.0505      2.00000
     63     -17.9254      2.00000
     64     -17.8041      2.00000
     65     -17.7010      2.00000
     66     -17.6140      2.00000
     67     -17.5231      2.00000
     68     -17.4739      2.00000
     69     -17.4692      2.00000
     70     -17.4090      2.00000
     71     -17.3575      2.00000
     72     -17.3349      2.00000
     73     -17.3204      2.00000
     74     -17.2781      2.00000
     75     -17.2460      2.00000
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     78     -17.0753      2.00000
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     80     -16.7822      2.00000
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     84     -16.4651      2.00000
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     86     -16.3611      2.00000
     87     -16.3112      2.00000
     88     -16.2971      2.00000
     89     -16.1045      2.00000
     90     -16.0677      2.00000
     91     -15.9850      2.00000
     92     -15.9758      2.00000
     93     -15.9158      2.00000
     94     -15.8991      2.00000
     95     -15.8843      2.00000
     96     -15.8673      2.00000
     97     -15.8629      2.00000
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    304       8.2719      0.00000

 k-point    73 :       0.3750    0.2917    0.0000
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      2     -57.2392      2.00000
      3     -57.2131      2.00000
      4     -57.1933      2.00000
      5     -57.1885      2.00000
      6     -57.1588      2.00000
      7     -55.0344      2.00000
      8     -54.9673      2.00000
      9     -54.8583      2.00000
     10     -54.8474      2.00000
     11     -54.8425      2.00000
     12     -54.7840      2.00000
     13     -34.4592      2.00000
     14     -34.2191      2.00000
     15     -34.2011      2.00000
     16     -34.1945      2.00000
     17     -34.1477      2.00000
     18     -33.9421      2.00000
     19     -33.2545      2.00000
     20     -33.1330      2.00000
     21     -32.6719      2.00000
     22     -32.5288      2.00000
     23     -32.5124      2.00000
     24     -32.4946      2.00000
     25     -32.4709      2.00000
     26     -32.4667      2.00000
     27     -32.4511      2.00000
     28     -32.4481      2.00000
     29     -32.4365      2.00000
     30     -32.4257      2.00000
     31     -32.4135      2.00000
     32     -32.4016      2.00000
     33     -32.3975      2.00000
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     35     -32.3871      2.00000
     36     -32.3802      2.00000
     37     -32.3763      2.00000
     38     -32.3726      2.00000
     39     -32.3680      2.00000
     40     -32.3594      2.00000
     41     -32.3499      2.00000
     42     -32.3324      2.00000
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     44     -30.6779      2.00000
     45     -30.6727      2.00000
     46     -30.6168      2.00000
     47     -30.6157      2.00000
     48     -30.5691      2.00000
     49     -30.5542      2.00000
     50     -30.5505      2.00000
     51     -30.5113      2.00000
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     53     -30.4934      2.00000
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     55     -30.4820      2.00000
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     59     -30.2836      2.00000
     60     -30.2237      2.00000
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     62     -18.0394      2.00000
     63     -17.9110      2.00000
     64     -17.7803      2.00000
     65     -17.6636      2.00000
     66     -17.5598      2.00000
     67     -17.4805      2.00000
     68     -17.4307      2.00000
     69     -17.4229      2.00000
     70     -17.3562      2.00000
     71     -17.3003      2.00000
     72     -17.2367      2.00000
     73     -17.2131      2.00000
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     75     -17.1773      2.00000
     76     -17.1182      2.00000
     77     -17.0962      2.00000
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     79     -16.9326      2.00000
     80     -16.7507      2.00000
     81     -16.7143      2.00000
     82     -16.5802      2.00000
     83     -16.4796      2.00000
     84     -16.4252      2.00000
     85     -16.3839      2.00000
     86     -16.3505      2.00000
     87     -16.3018      2.00000
     88     -16.2351      2.00000
     89     -16.0807      2.00000
     90     -16.0533      2.00000
     91     -15.9720      2.00000
     92     -15.9569      2.00000
     93     -15.9076      2.00000
     94     -15.8857      2.00000
     95     -15.8834      2.00000
     96     -15.8693      2.00000
     97     -15.8499      2.00000
     98     -15.8072      2.00000
     99     -15.7556      2.00000
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    280       6.0295      0.00000
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    300       8.1507      0.00000
    301       8.1884      0.00000
    302       8.2200      0.00000
    303       8.3366      0.00000
    304       8.4302      0.00000

 k-point    74 :       0.4167    0.2917    0.0000
  band No.  band energies     occupation 
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      2     -57.2391      2.00000
      3     -57.2130      2.00000
      4     -57.1931      2.00000
      5     -57.1884      2.00000
      6     -57.1586      2.00000
      7     -55.0340      2.00000
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      9     -54.8579      2.00000
     10     -54.8470      2.00000
     11     -54.8421      2.00000
     12     -54.7836      2.00000
     13     -34.4577      2.00000
     14     -34.2176      2.00000
     15     -34.1995      2.00000
     16     -34.1930      2.00000
     17     -34.1461      2.00000
     18     -33.9405      2.00000
     19     -33.2527      2.00000
     20     -33.1310      2.00000
     21     -32.6693      2.00000
     22     -32.5259      2.00000
     23     -32.5106      2.00000
     24     -32.4959      2.00000
     25     -32.4723      2.00000
     26     -32.4684      2.00000
     27     -32.4520      2.00000
     28     -32.4489      2.00000
     29     -32.4355      2.00000
     30     -32.4262      2.00000
     31     -32.4152      2.00000
     32     -32.4073      2.00000
     33     -32.3985      2.00000
     34     -32.3925      2.00000
     35     -32.3883      2.00000
     36     -32.3818      2.00000
     37     -32.3752      2.00000
     38     -32.3733      2.00000
     39     -32.3714      2.00000
     40     -32.3628      2.00000
     41     -32.3526      2.00000
     42     -32.3381      2.00000
     43     -32.3078      2.00000
     44     -30.6987      2.00000
     45     -30.6922      2.00000
     46     -30.6164      2.00000
     47     -30.6153      2.00000
     48     -30.5899      2.00000
     49     -30.5751      2.00000
     50     -30.5712      2.00000
     51     -30.5323      2.00000
     52     -30.5076      2.00000
     53     -30.4930      2.00000
     54     -30.4891      2.00000
     55     -30.4815      2.00000
     56     -30.4489      2.00000
     57     -30.3834      2.00000
     58     -30.3371      2.00000
     59     -30.2830      2.00000
     60     -30.2230      2.00000
     61     -30.1771      2.00000
     62     -18.0367      2.00000
     63     -17.9079      2.00000
     64     -17.7721      2.00000
     65     -17.6455      2.00000
     66     -17.5300      2.00000
     67     -17.4679      2.00000
     68     -17.4037      2.00000
     69     -17.3932      2.00000
     70     -17.2968      2.00000
     71     -17.2620      2.00000
     72     -17.1732      2.00000
     73     -17.1372      2.00000
     74     -17.1130      2.00000
     75     -17.0914      2.00000
     76     -17.0801      2.00000
     77     -17.0237      2.00000
     78     -16.9301      2.00000
     79     -16.8580      2.00000
     80     -16.7334      2.00000
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     83     -16.4663      2.00000
     84     -16.3985      2.00000
     85     -16.3540      2.00000
     86     -16.3353      2.00000
     87     -16.2932      2.00000
     88     -16.1872      2.00000
     89     -16.0582      2.00000
     90     -16.0350      2.00000
     91     -15.9568      2.00000
     92     -15.9393      2.00000
     93     -15.9001      2.00000
     94     -15.8996      2.00000
     95     -15.8819      2.00000
     96     -15.8555      2.00000
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    238       0.5889      2.00000
    239       0.6411      2.00000
    240       0.7813      2.00000
    241       0.7918      2.00000
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    243       0.9416      2.00000
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    245       1.0230      2.00000
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    251       5.0583      0.00000
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    254       5.3671      0.00000
    255       5.4696      0.00000
    256       5.5560      0.00000
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    258       5.5990      0.00000
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    260       5.6798      0.00000
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    280       6.1619      0.00000
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    291       7.7231      0.00000
    292       7.7383      0.00000
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    294       7.9321      0.00000
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    300       8.2271      0.00000
    301       8.2699      0.00000
    302       8.3414      0.00000
    303       8.4030      0.00000
    304       8.4526      0.00000

 k-point    75 :       0.4583    0.2917    0.0000
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      2     -57.2390      2.00000
      3     -57.2129      2.00000
      4     -57.1931      2.00000
      5     -57.1883      2.00000
      6     -57.1585      2.00000
      7     -55.0338      2.00000
      8     -54.9666      2.00000
      9     -54.8576      2.00000
     10     -54.8468      2.00000
     11     -54.8419      2.00000
     12     -54.7834      2.00000
     13     -34.4568      2.00000
     14     -34.2166      2.00000
     15     -34.1985      2.00000
     16     -34.1920      2.00000
     17     -34.1451      2.00000
     18     -33.9395      2.00000
     19     -33.2516      2.00000
     20     -33.1298      2.00000
     21     -32.6677      2.00000
     22     -32.5242      2.00000
     23     -32.5096      2.00000
     24     -32.4967      2.00000
     25     -32.4756      2.00000
     26     -32.4675      2.00000
     27     -32.4528      2.00000
     28     -32.4495      2.00000
     29     -32.4359      2.00000
     30     -32.4241      2.00000
     31     -32.4161      2.00000
     32     -32.4118      2.00000
     33     -32.4003      2.00000
     34     -32.3929      2.00000
     35     -32.3887      2.00000
     36     -32.3839      2.00000
     37     -32.3741      2.00000
     38     -32.3731      2.00000
     39     -32.3721      2.00000
     40     -32.3671      2.00000
     41     -32.3537      2.00000
     42     -32.3427      2.00000
     43     -32.3079      2.00000
     44     -30.7118      2.00000
     45     -30.7044      2.00000
     46     -30.6161      2.00000
     47     -30.6150      2.00000
     48     -30.6029      2.00000
     49     -30.5881      2.00000
     50     -30.5841      2.00000
     51     -30.5454      2.00000
     52     -30.5073      2.00000
     53     -30.4927      2.00000
     54     -30.4887      2.00000
     55     -30.4811      2.00000
     56     -30.4486      2.00000
     57     -30.3831      2.00000
     58     -30.3368      2.00000
     59     -30.2826      2.00000
     60     -30.2226      2.00000
     61     -30.1767      2.00000
     62     -18.0369      2.00000
     63     -17.9083      2.00000
     64     -17.7697      2.00000
     65     -17.6373      2.00000
     66     -17.5150      2.00000
     67     -17.4613      2.00000
     68     -17.3897      2.00000
     69     -17.3774      2.00000
     70     -17.2800      2.00000
     71     -17.2087      2.00000
     72     -17.1625      2.00000
     73     -17.0761      2.00000
     74     -17.0723      2.00000
     75     -17.0503      2.00000
     76     -17.0253      2.00000
     77     -16.9619      2.00000
     78     -16.9218      2.00000
     79     -16.7949      2.00000
     80     -16.7253      2.00000
     81     -16.6814      2.00000
     82     -16.5436      2.00000
     83     -16.4575      2.00000
     84     -16.3827      2.00000
     85     -16.3376      2.00000
     86     -16.3192      2.00000
     87     -16.2864      2.00000
     88     -16.1596      2.00000
     89     -16.0408      2.00000
     90     -16.0191      2.00000
     91     -15.9445      2.00000
     92     -15.9219      2.00000
     93     -15.9115      2.00000
     94     -15.8952      2.00000
     95     -15.8857      2.00000
     96     -15.8449      2.00000
     97     -15.8361      2.00000
     98     -15.8079      2.00000
     99     -15.7454      2.00000
    100     -15.6602      2.00000
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    110     -15.3687      2.00000
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    120     -14.3428      2.00000
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    125     -13.9205      2.00000
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    128     -13.8289      2.00000
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    160      -3.7564      2.00000
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    195      -2.0333      2.00000
    196      -1.9796      2.00000
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    198      -1.9049      2.00000
    199      -1.8491      2.00000
    200      -1.7668      2.00000
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    202      -1.7101      2.00000
    203      -1.6374      2.00000
    204      -1.5899      2.00000
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    206      -1.4614      2.00000
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    208      -1.3351      2.00000
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    220      -0.7232      2.00000
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    230      -0.1078      2.00000
    231      -0.0384      2.00000
    232       0.0740      2.00000
    233       0.2170      2.00000
    234       0.2819      2.00000
    235       0.4806      2.00000
    236       0.5226      2.00000
    237       0.5884      2.00000
    238       0.6155      2.00000
    239       0.6375      2.00000
    240       0.7869      2.00000
    241       0.8056      2.00000
    242       0.9106      2.00000
    243       0.9488      2.00000
    244       0.9756      2.00000
    245       1.0394      2.00000
    246       1.0514      2.00000
    247       1.1796      2.00000
    248       1.3719      2.00000
    249       4.8020      0.00000
    250       4.9533      0.00000
    251       5.0687      0.00000
    252       5.1857      0.00000
    253       5.2618      0.00000
    254       5.3788      0.00000
    255       5.4837      0.00000
    256       5.6117      0.00000
    257       5.6438      0.00000
    258       5.7059      0.00000
    259       5.7354      0.00000
    260       5.7579      0.00000
    261       5.7793      0.00000
    262       5.8257      0.00000
    263       5.8354      0.00000
    264       5.8513      0.00000
    265       5.8854      0.00000
    266       5.9146      0.00000
    267       5.9432      0.00000
    268       5.9552      0.00000
    269       5.9631      0.00000
    270       5.9965      0.00000
    271       6.0240      0.00000
    272       6.0475      0.00000
    273       6.0706      0.00000
    274       6.0829      0.00000
    275       6.1055      0.00000
    276       6.1366      0.00000
    277       6.1646      0.00000
    278       6.2284      0.00000
    279       6.2546      0.00000
    280       6.2970      0.00000
    281       6.3030      0.00000
    282       6.3218      0.00000
    283       6.3827      0.00000
    284       6.4286      0.00000
    285       6.5394      0.00000
    286       6.7378      0.00000
    287       7.0464      0.00000
    288       7.1404      0.00000
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    290       7.5253      0.00000
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    292       7.7601      0.00000
    293       7.7665      0.00000
    294       7.8720      0.00000
    295       8.0679      0.00000
    296       8.1209      0.00000
    297       8.1894      0.00000
    298       8.2216      0.00000
    299       8.2430      0.00000
    300       8.2846      0.00000
    301       8.3391      0.00000
    302       8.3837      0.00000
    303       8.4001      0.00000
    304       8.5008      0.00000

 k-point    76 :       0.5000    0.2917    0.0000
  band No.  band energies     occupation 
      1     -57.2637      2.00000
      2     -57.2390      2.00000
      3     -57.2129      2.00000
      4     -57.1930      2.00000
      5     -57.1883      2.00000
      6     -57.1585      2.00000
      7     -55.0337      2.00000
      8     -54.9666      2.00000
      9     -54.8575      2.00000
     10     -54.8467      2.00000
     11     -54.8418      2.00000
     12     -54.7833      2.00000
     13     -34.4565      2.00000
     14     -34.2162      2.00000
     15     -34.1981      2.00000
     16     -34.1916      2.00000
     17     -34.1447      2.00000
     18     -33.9391      2.00000
     19     -33.2512      2.00000
     20     -33.1294      2.00000
     21     -32.6672      2.00000
     22     -32.5237      2.00000
     23     -32.5093      2.00000
     24     -32.4970      2.00000
     25     -32.4768      2.00000
     26     -32.4672      2.00000
     27     -32.4531      2.00000
     28     -32.4496      2.00000
     29     -32.4363      2.00000
     30     -32.4223      2.00000
     31     -32.4172      2.00000
     32     -32.4133      2.00000
     33     -32.4013      2.00000
     34     -32.3917      2.00000
     35     -32.3893      2.00000
     36     -32.3851      2.00000
     37     -32.3737      2.00000
     38     -32.3720      2.00000
     39     -32.3711      2.00000
     40     -32.3703      2.00000
     41     -32.3539      2.00000
     42     -32.3446      2.00000
     43     -32.3079      2.00000
     44     -30.7162      2.00000
     45     -30.7085      2.00000
     46     -30.6160      2.00000
     47     -30.6149      2.00000
     48     -30.6074      2.00000
     49     -30.5925      2.00000
     50     -30.5885      2.00000
     51     -30.5499      2.00000
     52     -30.5072      2.00000
     53     -30.4926      2.00000
     54     -30.4886      2.00000
     55     -30.4810      2.00000
     56     -30.4485      2.00000
     57     -30.3829      2.00000
     58     -30.3367      2.00000
     59     -30.2825      2.00000
     60     -30.2225      2.00000
     61     -30.1765      2.00000
     62     -18.0372      2.00000
     63     -17.9088      2.00000
     64     -17.7693      2.00000
     65     -17.6349      2.00000
     66     -17.5104      2.00000
     67     -17.4591      2.00000
     68     -17.3852      2.00000
     69     -17.3722      2.00000
     70     -17.2758      2.00000
     71     -17.1878      2.00000
     72     -17.1598      2.00000
     73     -17.0688      2.00000
     74     -17.0539      2.00000
     75     -17.0284      2.00000
     76     -17.0039      2.00000
     77     -16.9399      2.00000
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    304       8.5383      0.00000

 k-point    77 :       0.3333    0.3333    0.0000
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      2     -57.2392      2.00000
      3     -57.2131      2.00000
      4     -57.1932      2.00000
      5     -57.1885      2.00000
      6     -57.1587      2.00000
      7     -55.0343      2.00000
      8     -54.9672      2.00000
      9     -54.8582      2.00000
     10     -54.8473      2.00000
     11     -54.8424      2.00000
     12     -54.7839      2.00000
     13     -34.4588      2.00000
     14     -34.2188      2.00000
     15     -34.2007      2.00000
     16     -34.1942      2.00000
     17     -34.1473      2.00000
     18     -33.9418      2.00000
     19     -33.2540      2.00000
     20     -33.1324      2.00000
     21     -32.6708      2.00000
     22     -32.5269      2.00000
     23     -32.5102      2.00000
     24     -32.4939      2.00000
     25     -32.4684      2.00000
     26     -32.4636      2.00000
     27     -32.4562      2.00000
     28     -32.4467      2.00000
     29     -32.4354      2.00000
     30     -32.4275      2.00000
     31     -32.4142      2.00000
     32     -32.4019      2.00000
     33     -32.3996      2.00000
     34     -32.3856      2.00000
     35     -32.3844      2.00000
     36     -32.3823      2.00000
     37     -32.3810      2.00000
     38     -32.3805      2.00000
     39     -32.3692      2.00000
     40     -32.3600      2.00000
     41     -32.3495      2.00000
     42     -32.3329      2.00000
     43     -32.3074      2.00000
     44     -30.6503      2.00000
     45     -30.6493      2.00000
     46     -30.6467      2.00000
     47     -30.6463      2.00000
     48     -30.5414      2.00000
     49     -30.5407      2.00000
     50     -30.5268      2.00000
     51     -30.5258      2.00000
     52     -30.5225      2.00000
     53     -30.5224      2.00000
     54     -30.4830      2.00000
     55     -30.4825      2.00000
     56     -30.4818      2.00000
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     58     -30.3374      2.00000
     59     -30.2834      2.00000
     60     -30.2235      2.00000
     61     -30.1776      2.00000
     62     -17.9980      2.00000
     63     -17.8552      2.00000
     64     -17.7127      2.00000
     65     -17.5951      2.00000
     66     -17.4902      2.00000
     67     -17.4711      2.00000
     68     -17.3779      2.00000
     69     -17.3579      2.00000
     70     -17.3444      2.00000
     71     -17.3166      2.00000
     72     -17.3119      2.00000
     73     -17.2556      2.00000
     74     -17.2249      2.00000
     75     -17.2017      2.00000
     76     -17.1356      2.00000
     77     -17.0529      2.00000
     78     -17.0418      2.00000
     79     -16.9148      2.00000
     80     -16.7218      2.00000
     81     -16.6887      2.00000
     82     -16.5573      2.00000
     83     -16.4571      2.00000
     84     -16.4086      2.00000
     85     -16.3792      2.00000
     86     -16.3637      2.00000
     87     -16.3080      2.00000
     88     -16.2280      2.00000
     89     -16.0761      2.00000
     90     -16.0685      2.00000
     91     -15.9832      2.00000
     92     -15.9555      2.00000
     93     -15.9040      2.00000
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     95     -15.8787      2.00000
     96     -15.8678      2.00000
     97     -15.8421      2.00000
     98     -15.7978      2.00000
     99     -15.7726      2.00000
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    231       0.0168      2.00000
    232       0.0960      2.00000
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    234       0.3141      2.00000
    235       0.4905      2.00000
    236       0.5368      2.00000
    237       0.5706      2.00000
    238       0.5868      2.00000
    239       0.6789      2.00000
    240       0.7511      2.00000
    241       0.8511      2.00000
    242       0.8897      2.00000
    243       0.9069      2.00000
    244       1.0158      2.00000
    245       1.0283      2.00000
    246       1.0416      2.00000
    247       1.1122      2.00000
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    249       5.0322      0.00000
    250       5.1147      0.00000
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    252       5.2116      0.00000
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    256       5.3877      0.00000
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    258       5.4503      0.00000
    259       5.4844      0.00000
    260       5.5360      0.00000
    261       5.5788      0.00000
    262       5.6319      0.00000
    263       5.6666      0.00000
    264       5.6845      0.00000
    265       5.7084      0.00000
    266       5.7161      0.00000
    267       5.7255      0.00000
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    276       5.9464      0.00000
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    279       5.9698      0.00000
    280       6.0213      0.00000
    281       6.0291      0.00000
    282       6.0978      0.00000
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    284       6.1299      0.00000
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    286       6.5831      0.00000
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    299       8.1373      0.00000
    300       8.1463      0.00000
    301       8.1733      0.00000
    302       8.3348      0.00000
    303       8.3518      0.00000
    304       8.4723      0.00000

 k-point    78 :       0.3750    0.3333    0.0000
  band No.  band energies     occupation 
      1     -57.2637      2.00000
      2     -57.2390      2.00000
      3     -57.2129      2.00000
      4     -57.1931      2.00000
      5     -57.1883      2.00000
      6     -57.1586      2.00000
      7     -55.0338      2.00000
      8     -54.9667      2.00000
      9     -54.8577      2.00000
     10     -54.8468      2.00000
     11     -54.8419      2.00000
     12     -54.7834      2.00000
     13     -34.4570      2.00000
     14     -34.2167      2.00000
     15     -34.1986      2.00000
     16     -34.1922      2.00000
     17     -34.1453      2.00000
     18     -33.9396      2.00000
     19     -33.2515      2.00000
     20     -33.1298      2.00000
     21     -32.6669      2.00000
     22     -32.5217      2.00000
     23     -32.5060      2.00000
     24     -32.4948      2.00000
     25     -32.4689      2.00000
     26     -32.4637      2.00000
     27     -32.4597      2.00000
     28     -32.4468      2.00000
     29     -32.4325      2.00000
     30     -32.4304      2.00000
     31     -32.4179      2.00000
     32     -32.4056      2.00000
     33     -32.4034      2.00000
     34     -32.3902      2.00000
     35     -32.3886      2.00000
     36     -32.3857      2.00000
     37     -32.3838      2.00000
     38     -32.3816      2.00000
     39     -32.3748      2.00000
     40     -32.3641      2.00000
     41     -32.3519      2.00000
     42     -32.3395      2.00000
     43     -32.3075      2.00000
     44     -30.6773      2.00000
     45     -30.6721      2.00000
     46     -30.6492      2.00000
     47     -30.6459      2.00000
     48     -30.5684      2.00000
     49     -30.5537      2.00000
     50     -30.5497      2.00000
     51     -30.5404      2.00000
     52     -30.5257      2.00000
     53     -30.5217      2.00000
     54     -30.5105      2.00000
     55     -30.4821      2.00000
     56     -30.4810      2.00000
     57     -30.3829      2.00000
     58     -30.3366      2.00000
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    303       8.2920      0.00000
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 k-point    79 :       0.4167    0.3333    0.0000
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      2     -57.2389      2.00000
      3     -57.2128      2.00000
      4     -57.1929      2.00000
      5     -57.1882      2.00000
      6     -57.1584      2.00000
      7     -55.0334      2.00000
      8     -54.9663      2.00000
      9     -54.8573      2.00000
     10     -54.8464      2.00000
     11     -54.8415      2.00000
     12     -54.7830      2.00000
     13     -34.4555      2.00000
     14     -34.2151      2.00000
     15     -34.1970      2.00000
     16     -34.1907      2.00000
     17     -34.1437      2.00000
     18     -33.9380      2.00000
     19     -33.2496      2.00000
     20     -33.1278      2.00000
     21     -32.6639      2.00000
     22     -32.5178      2.00000
     23     -32.5029      2.00000
     24     -32.4957      2.00000
     25     -32.4740      2.00000
     26     -32.4619      2.00000
     27     -32.4600      2.00000
     28     -32.4480      2.00000
     29     -32.4339      2.00000
     30     -32.4283      2.00000
     31     -32.4205      2.00000
     32     -32.4094      2.00000
     33     -32.4046      2.00000
     34     -32.3960      2.00000
     35     -32.3912      2.00000
     36     -32.3858      2.00000
     37     -32.3837      2.00000
     38     -32.3818      2.00000
     39     -32.3797      2.00000
     40     -32.3694      2.00000
     41     -32.3531      2.00000
     42     -32.3461      2.00000
     43     -32.3075      2.00000
     44     -30.6982      2.00000
     45     -30.6916      2.00000
     46     -30.6488      2.00000
     47     -30.6455      2.00000
     48     -30.5893      2.00000
     49     -30.5745      2.00000
     50     -30.5704      2.00000
     51     -30.5400      2.00000
     52     -30.5316      2.00000
     53     -30.5253      2.00000
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     55     -30.4817      2.00000
     56     -30.4804      2.00000
     57     -30.3823      2.00000
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     60     -30.2219      2.00000
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     62     -17.9490      2.00000
     63     -17.7992      2.00000
     64     -17.6449      2.00000
     65     -17.5067      2.00000
     66     -17.3872      2.00000
     67     -17.3629      2.00000
     68     -17.3161      2.00000
     69     -17.2600      2.00000
     70     -17.2448      2.00000
     71     -17.2066      2.00000
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     75     -17.0636      2.00000
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     78     -16.8576      2.00000
     79     -16.8433      2.00000
     80     -16.6479      2.00000
     81     -16.6063      2.00000
     82     -16.4777      2.00000
     83     -16.3921      2.00000
     84     -16.3521      2.00000
     85     -16.3472      2.00000
     86     -16.3031      2.00000
     87     -16.2910      2.00000
     88     -16.1172      2.00000
     89     -16.0487      2.00000
     90     -16.0274      2.00000
     91     -15.9615      2.00000
     92     -15.9241      2.00000
     93     -15.9121      2.00000
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     95     -15.8773      2.00000
     96     -15.8333      2.00000
     97     -15.8100      2.00000
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     99     -15.7742      2.00000
    100     -15.6795      2.00000
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    200      -1.8041      2.00000
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    206      -1.4854      2.00000
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    232       0.0673      2.00000
    233       0.2461      2.00000
    234       0.2916      2.00000
    235       0.4970      2.00000
    236       0.5405      2.00000
    237       0.6910      2.00000
    238       0.7045      2.00000
    239       0.7271      2.00000
    240       0.8190      2.00000
    241       0.8991      2.00000
    242       1.0140      2.00000
    243       1.0524      2.00000
    244       1.0891      2.00000
    245       1.1401      2.00000
    246       1.1520      2.00000
    247       1.2111      2.00000
    248       1.3417      2.00000
    249       5.1087      0.00000
    250       5.2226      0.00000
    251       5.2823      0.00000
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    256       5.5843      0.00000
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    260       5.7492      0.00000
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    262       5.8203      0.00000
    263       5.8635      0.00000
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    266       5.9152      0.00000
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    269       6.0068      0.00000
    270       6.0240      0.00000
    271       6.0648      0.00000
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    273       6.0963      0.00000
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    275       6.1409      0.00000
    276       6.1605      0.00000
    277       6.2029      0.00000
    278       6.2121      0.00000
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    280       6.2772      0.00000
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    282       6.3380      0.00000
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    284       6.4500      0.00000
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    299       8.1720      0.00000
    300       8.1822      0.00000
    301       8.1979      0.00000
    302       8.2193      0.00000
    303       8.3277      0.00000
    304       8.4274      0.00000

 k-point    80 :       0.4583    0.3333    0.0000
  band No.  band energies     occupation 
      1     -57.2635      2.00000
      2     -57.2388      2.00000
      3     -57.2127      2.00000
      4     -57.1929      2.00000
      5     -57.1881      2.00000
      6     -57.1583      2.00000
      7     -55.0332      2.00000
      8     -54.9661      2.00000
      9     -54.8570      2.00000
     10     -54.8462      2.00000
     11     -54.8413      2.00000
     12     -54.7828      2.00000
     13     -34.4546      2.00000
     14     -34.2141      2.00000
     15     -34.1960      2.00000
     16     -34.1897      2.00000
     17     -34.1427      2.00000
     18     -33.9370      2.00000
     19     -33.2484      2.00000
     20     -33.1265      2.00000
     21     -32.6620      2.00000
     22     -32.5153      2.00000
     23     -32.5011      2.00000
     24     -32.4963      2.00000
     25     -32.4774      2.00000
     26     -32.4626      2.00000
     27     -32.4584      2.00000
     28     -32.4490      2.00000
     29     -32.4349      2.00000
     30     -32.4272      2.00000
     31     -32.4217      2.00000
     32     -32.4121      2.00000
     33     -32.4038      2.00000
     34     -32.3999      2.00000
     35     -32.3928      2.00000
     36     -32.3848      2.00000
     37     -32.3831      2.00000
     38     -32.3826      2.00000
     39     -32.3813      2.00000
     40     -32.3746      2.00000
     41     -32.3535      2.00000
     42     -32.3515      2.00000
     43     -32.3075      2.00000
     44     -30.7112      2.00000
     45     -30.7038      2.00000
     46     -30.6486      2.00000
     47     -30.6452      2.00000
     48     -30.6024      2.00000
     49     -30.5875      2.00000
     50     -30.5833      2.00000
     51     -30.5448      2.00000
     52     -30.5397      2.00000
     53     -30.5251      2.00000
     54     -30.5208      2.00000
     55     -30.4814      2.00000
     56     -30.4800      2.00000
     57     -30.3818      2.00000
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     59     -30.2815      2.00000
     60     -30.2215      2.00000
     61     -30.1756      2.00000
     62     -17.9405      2.00000
     63     -17.7913      2.00000
     64     -17.6366      2.00000
     65     -17.4944      2.00000
     66     -17.3749      2.00000
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     70     -17.2125      2.00000
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     76     -16.9914      2.00000
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     78     -16.8366      2.00000
     79     -16.7870      2.00000
     80     -16.6320      2.00000
     81     -16.5874      2.00000
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     84     -16.3434      2.00000
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     87     -16.2699      2.00000
     88     -16.0905      2.00000
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     91     -15.9438      2.00000
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    144      -4.9161      2.00000
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    158      -3.9842      2.00000
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    160      -3.9269      2.00000
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    180      -2.7091      2.00000
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    195      -2.1008      2.00000
    196      -2.0727      2.00000
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    198      -1.9505      2.00000
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    200      -1.8008      2.00000
    201      -1.7352      2.00000
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    210      -1.2887      2.00000
    211      -1.1067      2.00000
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    215      -0.7760      2.00000
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    230      -0.0703      2.00000
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    232       0.0575      2.00000
    233       0.2346      2.00000
    234       0.2859      2.00000
    235       0.5016      2.00000
    236       0.5353      2.00000
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    238       0.7322      2.00000
    239       0.7618      2.00000
    240       0.8371      2.00000
    241       0.9045      2.00000
    242       1.0454      2.00000
    243       1.0903      2.00000
    244       1.0985      2.00000
    245       1.1670      2.00000
    246       1.1784      2.00000
    247       1.2388      2.00000
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    249       5.1194      0.00000
    250       5.2329      0.00000
    251       5.2929      0.00000
    252       5.4055      0.00000
    253       5.4659      0.00000
    254       5.5572      0.00000
    255       5.6514      0.00000
    256       5.6729      0.00000
    257       5.7241      0.00000
    258       5.7618      0.00000
    259       5.7675      0.00000
    260       5.8050      0.00000
    261       5.8475      0.00000
    262       5.9046      0.00000
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    264       5.9398      0.00000
    265       5.9661      0.00000
    266       5.9824      0.00000
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    268       6.0290      0.00000
    269       6.0803      0.00000
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    274       6.1719      0.00000
    275       6.1837      0.00000
    276       6.1985      0.00000
    277       6.3079      0.00000
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    280       6.4021      0.00000
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    290       7.5474      0.00000
    291       7.6542      0.00000
    292       7.6869      0.00000
    293       7.7482      0.00000
    294       7.8320      0.00000
    295       7.9384      0.00000
    296       8.0065      0.00000
    297       8.1129      0.00000
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    300       8.1632      0.00000
    301       8.1939      0.00000
    302       8.2813      0.00000
    303       8.4047      0.00000
    304       8.4258      0.00000

 k-point    81 :       0.5000    0.3333    0.0000
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      2     -57.2388      2.00000
      3     -57.2127      2.00000
      4     -57.1928      2.00000
      5     -57.1881      2.00000
      6     -57.1583      2.00000
      7     -55.0331      2.00000
      8     -54.9660      2.00000
      9     -54.8570      2.00000
     10     -54.8461      2.00000
     11     -54.8412      2.00000
     12     -54.7827      2.00000
     13     -34.4543      2.00000
     14     -34.2138      2.00000
     15     -34.1956      2.00000
     16     -34.1894      2.00000
     17     -34.1423      2.00000
     18     -33.9366      2.00000
     19     -33.2479      2.00000
     20     -33.1261      2.00000
     21     -32.6614      2.00000
     22     -32.5145      2.00000
     23     -32.5006      2.00000
     24     -32.4966      2.00000
     25     -32.4786      2.00000
     26     -32.4629      2.00000
     27     -32.4578      2.00000
     28     -32.4493      2.00000
     29     -32.4352      2.00000
     30     -32.4269      2.00000
     31     -32.4222      2.00000
     32     -32.4129      2.00000
     33     -32.4030      2.00000
     34     -32.4013      2.00000
     35     -32.3936      2.00000
     36     -32.3848      2.00000
     37     -32.3838      2.00000
     38     -32.3817      2.00000
     39     -32.3799      2.00000
     40     -32.3779      2.00000
     41     -32.3538      2.00000
     42     -32.3536      2.00000
     43     -32.3075      2.00000
     44     -30.7157      2.00000
     45     -30.7080      2.00000
     46     -30.6485      2.00000
     47     -30.6451      2.00000
     48     -30.6068      2.00000
     49     -30.5920      2.00000
     50     -30.5877      2.00000
     51     -30.5493      2.00000
     52     -30.5396      2.00000
     53     -30.5250      2.00000
     54     -30.5206      2.00000
     55     -30.4813      2.00000
     56     -30.4799      2.00000
     57     -30.3817      2.00000
     58     -30.3354      2.00000
     59     -30.2813      2.00000
     60     -30.2214      2.00000
     61     -30.1754      2.00000
     62     -17.9380      2.00000
     63     -17.7892      2.00000
     64     -17.6344      2.00000
     65     -17.4908      2.00000
     66     -17.3718      2.00000
     67     -17.3495      2.00000
     68     -17.2868      2.00000
     69     -17.2213      2.00000
     70     -17.1913      2.00000
     71     -17.1887      2.00000
     72     -17.0901      2.00000
     73     -17.0768      2.00000
     74     -17.0291      2.00000
     75     -16.9849      2.00000
     76     -16.9835      2.00000
     77     -16.9284      2.00000
     78     -16.8315      2.00000
     79     -16.7655      2.00000
     80     -16.6271      2.00000
     81     -16.5815      2.00000
     82     -16.4518      2.00000
     83     -16.3652      2.00000
     84     -16.3396      2.00000
     85     -16.3286      2.00000
     86     -16.2893      2.00000
     87     -16.2624      2.00000
     88     -16.0821      2.00000
     89     -16.0224      2.00000
     90     -16.0154      2.00000
     91     -15.9327      2.00000
     92     -15.9307      2.00000
     93     -15.9232      2.00000
     94     -15.8842      2.00000
     95     -15.8788      2.00000
     96     -15.8110      2.00000
     97     -15.8073      2.00000
     98     -15.7827      2.00000
     99     -15.7680      2.00000
    100     -15.6858      2.00000
    101     -15.6380      2.00000
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    105     -15.4961      2.00000
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    108     -15.4235      2.00000
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    110     -15.4031      2.00000
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    113     -15.3129      2.00000
    114     -15.2721      2.00000
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    117     -14.7742      2.00000
    118     -14.5877      2.00000
    119     -14.4041      2.00000
    120     -14.3529      2.00000
    121     -14.3110      2.00000
    122     -14.2568      2.00000
    123     -14.0410      2.00000
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    125     -13.9460      2.00000
    126     -13.9295      2.00000
    127     -13.8925      2.00000
    128     -13.8602      2.00000
    129     -13.8174      2.00000
    130     -13.8171      2.00000
    131     -13.7402      2.00000
    132     -13.7234      2.00000
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    134     -13.6036      2.00000
    135     -13.5983      2.00000
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    138      -5.3477      2.00000
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    140      -5.2278      2.00000
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    143      -5.0681      2.00000
    144      -4.9344      2.00000
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    150      -4.3750      2.00000
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    158      -3.9913      2.00000
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    160      -3.9271      2.00000
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    162      -3.7500      2.00000
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    192      -2.3295      2.00000
    193      -2.1850      2.00000
    194      -2.1571      2.00000
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    196      -2.0695      2.00000
    197      -1.9885      2.00000
    198      -1.9633      2.00000
    199      -1.9296      2.00000
    200      -1.7977      2.00000
    201      -1.7112      2.00000
    202      -1.6829      2.00000
    203      -1.6564      2.00000
    204      -1.6190      2.00000
    205      -1.5766      2.00000
    206      -1.4359      2.00000
    207      -1.3947      2.00000
    208      -1.3334      2.00000
    209      -1.3161      2.00000
    210      -1.3071      2.00000
    211      -1.0861      2.00000
    212      -1.0406      2.00000
    213      -0.9153      2.00000
    214      -0.8440      2.00000
    215      -0.7684      2.00000
    216      -0.7591      2.00000
    217      -0.7208      2.00000
    218      -0.6691      2.00000
    219      -0.6072      2.00000
    220      -0.5702      2.00000
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    222      -0.5139      2.00000
    223      -0.4663      2.00000
    224      -0.4503      2.00000
    225      -0.3832      2.00000
    226      -0.3356      2.00000
    227      -0.2965      2.00000
    228      -0.2755      2.00000
    229      -0.2476      2.00000
    230      -0.0444      2.00000
    231      -0.0314      2.00000
    232       0.0550      2.00000
    233       0.2284      2.00000
    234       0.2849      2.00000
    235       0.5040      2.00000
    236       0.5324      2.00000
    237       0.7004      2.00000
    238       0.7424      2.00000
    239       0.7737      2.00000
    240       0.8431      2.00000
    241       0.9058      2.00000
    242       1.0559      2.00000
    243       1.1006      2.00000
    244       1.1034      2.00000
    245       1.1758      2.00000
    246       1.1870      2.00000
    247       1.2483      2.00000
    248       1.3932      2.00000
    249       5.1229      0.00000
    250       5.2361      0.00000
    251       5.2964      0.00000
    252       5.4084      0.00000
    253       5.4699      0.00000
    254       5.5608      0.00000
    255       5.6776      0.00000
    256       5.6804      0.00000
    257       5.7661      0.00000
    258       5.7727      0.00000
    259       5.7950      0.00000
    260       5.8501      0.00000
    261       5.8744      0.00000
    262       5.9097      0.00000
    263       5.9407      0.00000
    264       5.9776      0.00000
    265       5.9868      0.00000
    266       5.9884      0.00000
    267       6.0153      0.00000
    268       6.0488      0.00000
    269       6.1002      0.00000
    270       6.1317      0.00000
    271       6.1441      0.00000
    272       6.1588      0.00000
    273       6.1757      0.00000
    274       6.1888      0.00000
    275       6.2183      0.00000
    276       6.2263      0.00000
    277       6.3347      0.00000
    278       6.3665      0.00000
    279       6.3778      0.00000
    280       6.4480      0.00000
    281       6.5001      0.00000
    282       6.5199      0.00000
    283       6.6091      0.00000
    284       6.6218      0.00000
    285       6.6330      0.00000
    286       6.7123      0.00000
    287       7.1687      0.00000
    288       7.4168      0.00000
    289       7.4208      0.00000
    290       7.4320      0.00000
    291       7.6339      0.00000
    292       7.6600      0.00000
    293       7.7268      0.00000
    294       7.7969      0.00000
    295       7.9384      0.00000
    296       8.0004      0.00000
    297       8.0899      0.00000
    298       8.1170      0.00000
    299       8.1489      0.00000
    300       8.1593      0.00000
    301       8.1935      0.00000
    302       8.2649      0.00000
    303       8.4024      0.00000
    304       8.4189      0.00000

 k-point    82 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -57.2635      2.00000
      2     -57.2388      2.00000
      3     -57.2128      2.00000
      4     -57.1929      2.00000
      5     -57.1881      2.00000
      6     -57.1584      2.00000
      7     -55.0333      2.00000
      8     -54.9662      2.00000
      9     -54.8572      2.00000
     10     -54.8463      2.00000
     11     -54.8414      2.00000
     12     -54.7829      2.00000
     13     -34.4551      2.00000
     14     -34.2146      2.00000
     15     -34.1965      2.00000
     16     -34.1902      2.00000
     17     -34.1432      2.00000
     18     -33.9375      2.00000
     19     -33.2488      2.00000
     20     -33.1271      2.00000
     21     -32.6625      2.00000
     22     -32.5153      2.00000
     23     -32.5003      2.00000
     24     -32.4951      2.00000
     25     -32.4718      2.00000
     26     -32.4664      2.00000
     27     -32.4574      2.00000
     28     -32.4465      2.00000
     29     -32.4355      2.00000
     30     -32.4279      2.00000
     31     -32.4214      2.00000
     32     -32.4099      2.00000
     33     -32.4071      2.00000
     34     -32.3928      2.00000
     35     -32.3919      2.00000
     36     -32.3903      2.00000
     37     -32.3885      2.00000
     38     -32.3865      2.00000
     39     -32.3802      2.00000
     40     -32.3701      2.00000
     41     -32.3528      2.00000
     42     -32.3471      2.00000
     43     -32.3074      2.00000
     44     -30.6771      2.00000
     45     -30.6765      2.00000
     46     -30.6717      2.00000
     47     -30.6714      2.00000
     48     -30.5682      2.00000
     49     -30.5677      2.00000
     50     -30.5535      2.00000
     51     -30.5528      2.00000
     52     -30.5490      2.00000
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     66     -17.3629      2.00000
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     76     -17.0605      2.00000
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     78     -16.9154      2.00000
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     80     -16.6161      2.00000
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    232       0.0747      2.00000
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    236       0.5498      2.00000
    237       0.7293      2.00000
    238       0.7334      2.00000
    239       0.7628      2.00000
    240       0.8196      2.00000
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    242       1.0307      2.00000
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    245       1.1741      2.00000
    246       1.1855      2.00000
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    249       5.3493      0.00000
    250       5.3919      0.00000
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    254       5.5140      0.00000
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    256       5.5958      0.00000
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    258       5.6591      0.00000
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    303       8.3006      0.00000
    304       8.4193      0.00000

 k-point    83 :       0.4167    0.3750    0.0000
  band No.  band energies     occupation 
      1     -57.2634      2.00000
      2     -57.2387      2.00000
      3     -57.2126      2.00000
      4     -57.1928      2.00000
      5     -57.1880      2.00000
      6     -57.1582      2.00000
      7     -55.0330      2.00000
      8     -54.9658      2.00000
      9     -54.8568      2.00000
     10     -54.8459      2.00000
     11     -54.8410      2.00000
     12     -54.7825      2.00000
     13     -34.4536      2.00000
     14     -34.2130      2.00000
     15     -34.1948      2.00000
     16     -34.1887      2.00000
     17     -34.1416      2.00000
     18     -33.9359      2.00000
     19     -33.2468      2.00000
     20     -33.1250      2.00000
     21     -32.6591      2.00000
     22     -32.5101      2.00000
     23     -32.4960      2.00000
     24     -32.4956      2.00000
     25     -32.4760      2.00000
     26     -32.4697      2.00000
     27     -32.4529      2.00000
     28     -32.4467      2.00000
     29     -32.4380      2.00000
     30     -32.4289      2.00000
     31     -32.4210      2.00000
     32     -32.4123      2.00000
     33     -32.4096      2.00000
     34     -32.3977      2.00000
     35     -32.3953      2.00000
     36     -32.3921      2.00000
     37     -32.3899      2.00000
     38     -32.3887      2.00000
     39     -32.3834      2.00000
     40     -32.3763      2.00000
     41     -32.3548      2.00000
     42     -32.3530      2.00000
     43     -32.3073      2.00000
     44     -30.6977      2.00000
     45     -30.6911      2.00000
     46     -30.6764      2.00000
     47     -30.6712      2.00000
     48     -30.5888      2.00000
     49     -30.5741      2.00000
     50     -30.5697      2.00000
     51     -30.5675      2.00000
     52     -30.5528      2.00000
     53     -30.5484      2.00000
     54     -30.5310      2.00000
     55     -30.5095      2.00000
     56     -30.4795      2.00000
     57     -30.3813      2.00000
     58     -30.3349      2.00000
     59     -30.2809      2.00000
     60     -30.2210      2.00000
     61     -30.1751      2.00000
     62     -17.8830      2.00000
     63     -17.7191      2.00000
     64     -17.5479      2.00000
     65     -17.3913      2.00000
     66     -17.3097      2.00000
     67     -17.2600      2.00000
     68     -17.2570      2.00000
     69     -17.1935      2.00000
     70     -17.1683      2.00000
     71     -17.1413      2.00000
     72     -17.1109      2.00000
     73     -17.0975      2.00000
     74     -17.0603      2.00000
     75     -17.0309      2.00000
     76     -16.9942      2.00000
     77     -16.9083      2.00000
     78     -16.8357      2.00000
     79     -16.7796      2.00000
     80     -16.5715      2.00000
     81     -16.5250      2.00000
     82     -16.4067      2.00000
     83     -16.3579      2.00000
     84     -16.3244      2.00000
     85     -16.3184      2.00000
     86     -16.3054      2.00000
     87     -16.2342      2.00000
     88     -16.0602      2.00000
     89     -16.0549      2.00000
     90     -16.0085      2.00000
     91     -15.9686      2.00000
     92     -15.9223      2.00000
     93     -15.9129      2.00000
     94     -15.8799      2.00000
     95     -15.8724      2.00000
     96     -15.8119      2.00000
     97     -15.7934      2.00000
     98     -15.7849      2.00000
     99     -15.7614      2.00000
    100     -15.6884      2.00000
    101     -15.6381      2.00000
    102     -15.6281      2.00000
    103     -15.5849      2.00000
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    105     -15.5472      2.00000
    106     -15.5104      2.00000
    107     -15.4706      2.00000
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    109     -15.4164      2.00000
    110     -15.4091      2.00000
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    113     -15.3162      2.00000
    114     -15.2696      2.00000
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    117     -14.7581      2.00000
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    120     -14.3919      2.00000
    121     -14.3103      2.00000
    122     -14.2830      2.00000
    123     -14.0447      2.00000
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    125     -13.9792      2.00000
    126     -13.9336      2.00000
    127     -13.9072      2.00000
    128     -13.8726      2.00000
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    130     -13.7967      2.00000
    131     -13.7864      2.00000
    132     -13.7297      2.00000
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    135     -13.5697      2.00000
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    138      -5.2007      2.00000
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    140      -5.0830      2.00000
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    142      -5.0391      2.00000
    143      -4.9941      2.00000
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    150      -4.5268      2.00000
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    152      -4.4945      2.00000
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    159      -4.0006      2.00000
    160      -3.9014      2.00000
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    180      -2.7425      2.00000
    181      -2.7347      2.00000
    182      -2.7190      2.00000
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    185      -2.5861      2.00000
    186      -2.5678      2.00000
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    189      -2.4325      2.00000
    190      -2.4118      2.00000
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    192      -2.2814      2.00000
    193      -2.2558      2.00000
    194      -2.1819      2.00000
    195      -2.1282      2.00000
    196      -2.0882      2.00000
    197      -2.0455      2.00000
    198      -2.0004      2.00000
    199      -1.9045      2.00000
    200      -1.8358      2.00000
    201      -1.7519      2.00000
    202      -1.6913      2.00000
    203      -1.6673      2.00000
    204      -1.6043      2.00000
    205      -1.5189      2.00000
    206      -1.4778      2.00000
    207      -1.3720      2.00000
    208      -1.3508      2.00000
    209      -1.3265      2.00000
    210      -1.2465      2.00000
    211      -1.0991      2.00000
    212      -0.9788      2.00000
    213      -0.9508      2.00000
    214      -0.8333      2.00000
    215      -0.7483      2.00000
    216      -0.7121      2.00000
    217      -0.6597      2.00000
    218      -0.6100      2.00000
    219      -0.5447      2.00000
    220      -0.5028      2.00000
    221      -0.4966      2.00000
    222      -0.4904      2.00000
    223      -0.4686      2.00000
    224      -0.4026      2.00000
    225      -0.3728      2.00000
    226      -0.3391      2.00000
    227      -0.2628      2.00000
    228      -0.2137      2.00000
    229      -0.1906      2.00000
    230      -0.0703      2.00000
    231       0.0043      2.00000
    232       0.0645      2.00000
    233       0.2534      2.00000
    234       0.2945      2.00000
    235       0.5078      2.00000
    236       0.5499      2.00000
    237       0.7497      2.00000
    238       0.7908      2.00000
    239       0.8296      2.00000
    240       0.8560      2.00000
    241       0.9903      2.00000
    242       1.0800      2.00000
    243       1.1346      2.00000
    244       1.2049      2.00000
    245       1.2358      2.00000
    246       1.2460      2.00000
    247       1.2939      2.00000
    248       1.3541      2.00000
    249       5.3854      0.00000
    250       5.4309      0.00000
    251       5.5075      0.00000
    252       5.5726      0.00000
    253       5.5740      0.00000
    254       5.5987      0.00000
    255       5.6533      0.00000
    256       5.6871      0.00000
    257       5.7052      0.00000
    258       5.7061      0.00000
    259       5.7859      0.00000
    260       5.8286      0.00000
    261       5.8460      0.00000
    262       5.8986      0.00000
    263       5.9331      0.00000
    264       5.9520      0.00000
    265       5.9935      0.00000
    266       6.0279      0.00000
    267       6.0375      0.00000
    268       6.0583      0.00000
    269       6.1067      0.00000
    270       6.1084      0.00000
    271       6.1240      0.00000
    272       6.1680      0.00000
    273       6.2241      0.00000
    274       6.2292      0.00000
    275       6.2390      0.00000
    276       6.2560      0.00000
    277       6.2962      0.00000
    278       6.3063      0.00000
    279       6.3870      0.00000
    280       6.4325      0.00000
    281       6.4593      0.00000
    282       6.4939      0.00000
    283       6.5200      0.00000
    284       6.5453      0.00000
    285       6.6262      0.00000
    286       6.9322      0.00000
    287       7.1552      0.00000
    288       7.2218      0.00000
    289       7.5286      0.00000
    290       7.5634      0.00000
    291       7.5871      0.00000
    292       7.6898      0.00000
    293       7.7892      0.00000
    294       7.8914      0.00000
    295       7.9369      0.00000
    296       7.9677      0.00000
    297       7.9872      0.00000
    298       8.0101      0.00000
    299       8.0290      0.00000
    300       8.0839      0.00000
    301       8.1361      0.00000
    302       8.2374      0.00000
    303       8.3841      0.00000
    304       8.4040      0.00000

 k-point    84 :       0.4583    0.3750    0.0000
  band No.  band energies     occupation 
      1     -57.2633      2.00000
      2     -57.2386      2.00000
      3     -57.2125      2.00000
      4     -57.1927      2.00000
      5     -57.1879      2.00000
      6     -57.1582      2.00000
      7     -55.0327      2.00000
      8     -54.9656      2.00000
      9     -54.8565      2.00000
     10     -54.8457      2.00000
     11     -54.8408      2.00000
     12     -54.7823      2.00000
     13     -34.4527      2.00000
     14     -34.2120      2.00000
     15     -34.1938      2.00000
     16     -34.1878      2.00000
     17     -34.1406      2.00000
     18     -33.9348      2.00000
     19     -33.2456      2.00000
     20     -33.1236      2.00000
     21     -32.6569      2.00000
     22     -32.5067      2.00000
     23     -32.4960      2.00000
     24     -32.4933      2.00000
     25     -32.4793      2.00000
     26     -32.4710      2.00000
     27     -32.4502      2.00000
     28     -32.4475      2.00000
     29     -32.4381      2.00000
     30     -32.4326      2.00000
     31     -32.4197      2.00000
     32     -32.4126      2.00000
     33     -32.4104      2.00000
     34     -32.4022      2.00000
     35     -32.3971      2.00000
     36     -32.3915      2.00000
     37     -32.3909      2.00000
     38     -32.3893      2.00000
     39     -32.3843      2.00000
     40     -32.3819      2.00000
     41     -32.3609      2.00000
     42     -32.3532      2.00000
     43     -32.3072      2.00000
     44     -30.7108      2.00000
     45     -30.7033      2.00000
     46     -30.6762      2.00000
     47     -30.6709      2.00000
     48     -30.6019      2.00000
     49     -30.5871      2.00000
     50     -30.5826      2.00000
     51     -30.5673      2.00000
     52     -30.5526      2.00000
     53     -30.5480      2.00000
     54     -30.5442      2.00000
     55     -30.5092      2.00000
     56     -30.4791      2.00000
     57     -30.3808      2.00000
     58     -30.3344      2.00000
     59     -30.2804      2.00000
     60     -30.2206      2.00000
     61     -30.1746      2.00000
     62     -17.8651      2.00000
     63     -17.7001      2.00000
     64     -17.5287      2.00000
     65     -17.3761      2.00000
     66     -17.2832      2.00000
     67     -17.2483      2.00000
     68     -17.2182      2.00000
     69     -17.1808      2.00000
     70     -17.1283      2.00000
     71     -17.1139      2.00000
     72     -17.0801      2.00000
     73     -17.0519      2.00000
     74     -17.0311      2.00000
     75     -16.9877      2.00000
     76     -16.9351      2.00000
     77     -16.8964      2.00000
     78     -16.7760      2.00000
     79     -16.7531      2.00000
     80     -16.5449      2.00000
     81     -16.4962      2.00000
     82     -16.3801      2.00000
     83     -16.3505      2.00000
     84     -16.3171      2.00000
     85     -16.2993      2.00000
     86     -16.2846      2.00000
     87     -16.2055      2.00000
     88     -16.0462      2.00000
     89     -16.0346      2.00000
     90     -16.0012      2.00000
     91     -15.9555      2.00000
     92     -15.9381      2.00000
     93     -15.9170      2.00000
     94     -15.8769      2.00000
     95     -15.8676      2.00000
     96     -15.7953      2.00000
     97     -15.7905      2.00000
     98     -15.7759      2.00000
     99     -15.7607      2.00000
    100     -15.6988      2.00000
    101     -15.6468      2.00000
    102     -15.6221      2.00000
    103     -15.6067      2.00000
    104     -15.5693      2.00000
    105     -15.5395      2.00000
    106     -15.5259      2.00000
    107     -15.4975      2.00000
    108     -15.4548      2.00000
    109     -15.4370      2.00000
    110     -15.3878      2.00000
    111     -15.3826      2.00000
    112     -15.3685      2.00000
    113     -15.3292      2.00000
    114     -15.2872      2.00000
    115     -15.2191      2.00000
    116     -15.1693      2.00000
    117     -14.7791      2.00000
    118     -14.5937      2.00000
    119     -14.4258      2.00000
    120     -14.3791      2.00000
    121     -14.3322      2.00000
    122     -14.3148      2.00000
    123     -14.0634      2.00000
    124     -14.0356      2.00000
    125     -13.9806      2.00000
    126     -13.9533      2.00000
    127     -13.9117      2.00000
    128     -13.8809      2.00000
    129     -13.8615      2.00000
    130     -13.8210      2.00000
    131     -13.7738      2.00000
    132     -13.7328      2.00000
    133     -13.7057      2.00000
    134     -13.6437      2.00000
    135     -13.5942      2.00000
    136     -13.5299      2.00000
    137     -13.4864      2.00000
    138      -5.3350      2.00000
    139      -5.2312      2.00000
    140      -5.2165      2.00000
    141      -5.2150      2.00000
    142      -5.1723      2.00000
    143      -5.0612      2.00000
    144      -5.0476      2.00000
    145      -4.9512      2.00000
    146      -4.8113      2.00000
    147      -4.6862      2.00000
    148      -4.6602      2.00000
    149      -4.6397      2.00000
    150      -4.5570      2.00000
    151      -4.5525      2.00000
    152      -4.5265      2.00000
    153      -4.5110      2.00000
    154      -4.4238      2.00000
    155      -4.3805      2.00000
    156      -4.1867      2.00000
    157      -4.1221      2.00000
    158      -4.0568      2.00000
    159      -3.9959      2.00000
    160      -3.9133      2.00000
    161      -3.8952      2.00000
    162      -3.7977      2.00000
    163      -3.7353      2.00000
    164      -3.7237      2.00000
    165      -3.6062      2.00000
    166      -3.5401      2.00000
    167      -3.4572      2.00000
    168      -3.4020      2.00000
    169      -3.3581      2.00000
    170      -3.3347      2.00000
    171      -3.1907      2.00000
    172      -3.1556      2.00000
    173      -3.0770      2.00000
    174      -3.0311      2.00000
    175      -2.9921      2.00000
    176      -2.9770      2.00000
    177      -2.9620      2.00000
    178      -2.9287      2.00000
    179      -2.8169      2.00000
    180      -2.7966      2.00000
    181      -2.7624      2.00000
    182      -2.7517      2.00000
    183      -2.6546      2.00000
    184      -2.6290      2.00000
    185      -2.6212      2.00000
    186      -2.5845      2.00000
    187      -2.5682      2.00000
    188      -2.5274      2.00000
    189      -2.4577      2.00000
    190      -2.4453      2.00000
    191      -2.3739      2.00000
    192      -2.3029      2.00000
    193      -2.2475      2.00000
    194      -2.2143      2.00000
    195      -2.1234      2.00000
    196      -2.1143      2.00000
    197      -2.0315      2.00000
    198      -1.9940      2.00000
    199      -1.9283      2.00000
    200      -1.8487      2.00000
    201      -1.7276      2.00000
    202      -1.6800      2.00000
    203      -1.6460      2.00000
    204      -1.6314      2.00000
    205      -1.5421      2.00000
    206      -1.4543      2.00000
    207      -1.3740      2.00000
    208      -1.3571      2.00000
    209      -1.3325      2.00000
    210      -1.2683      2.00000
    211      -1.0623      2.00000
    212      -0.9950      2.00000
    213      -0.9564      2.00000
    214      -0.7968      2.00000
    215      -0.7318      2.00000
    216      -0.7091      2.00000
    217      -0.6223      2.00000
    218      -0.5834      2.00000
    219      -0.5127      2.00000
    220      -0.5069      2.00000
    221      -0.4700      2.00000
    222      -0.4548      2.00000
    223      -0.4391      2.00000
    224      -0.3677      2.00000
    225      -0.3428      2.00000
    226      -0.2999      2.00000
    227      -0.2668      2.00000
    228      -0.2242      2.00000
    229      -0.1511      2.00000
    230      -0.0332      2.00000
    231       0.0103      2.00000
    232       0.0538      2.00000
    233       0.2515      2.00000
    234       0.2888      2.00000
    235       0.5175      2.00000
    236       0.5452      2.00000
    237       0.7594      2.00000
    238       0.8200      2.00000
    239       0.8677      2.00000
    240       0.8885      2.00000
    241       1.0026      2.00000
    242       1.1136      2.00000
    243       1.1733      2.00000
    244       1.2211      2.00000
    245       1.2730      2.00000
    246       1.2827      2.00000
    247       1.3314      2.00000
    248       1.3881      2.00000
    249       5.3942      0.00000
    250       5.4392      0.00000
    251       5.5194      0.00000
    252       5.5805      0.00000
    253       5.6576      0.00000
    254       5.6648      0.00000
    255       5.7167      0.00000
    256       5.7361      0.00000
    257       5.7751      0.00000
    258       5.8248      0.00000
    259       5.8412      0.00000
    260       5.8635      0.00000
    261       5.9121      0.00000
    262       5.9609      0.00000
    263       6.0010      0.00000
    264       6.0096      0.00000
    265       6.0443      0.00000
    266       6.0476      0.00000
    267       6.1098      0.00000
    268       6.1243      0.00000
    269       6.1367      0.00000
    270       6.1627      0.00000
    271       6.1860      0.00000
    272       6.2206      0.00000
    273       6.2461      0.00000
    274       6.2833      0.00000
    275       6.3169      0.00000
    276       6.3318      0.00000
    277       6.3469      0.00000
    278       6.3745      0.00000
    279       6.5023      0.00000
    280       6.5414      0.00000
    281       6.5770      0.00000
    282       6.6288      0.00000
    283       6.6451      0.00000
    284       6.6823      0.00000
    285       6.7422      0.00000
    286       6.8522      0.00000
    287       7.1951      0.00000
    288       7.3835      0.00000
    289       7.4183      0.00000
    290       7.5597      0.00000
    291       7.5846      0.00000
    292       7.6723      0.00000
    293       7.7741      0.00000
    294       7.7894      0.00000
    295       7.8091      0.00000
    296       7.8862      0.00000
    297       7.9097      0.00000
    298       7.9432      0.00000
    299       8.0364      0.00000
    300       8.0504      0.00000
    301       8.0885      0.00000
    302       8.2166      0.00000
    303       8.3621      0.00000
    304       8.3977      0.00000

 k-point    85 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1     -57.2633      2.00000
      2     -57.2386      2.00000
      3     -57.2125      2.00000
      4     -57.1927      2.00000
      5     -57.1879      2.00000
      6     -57.1581      2.00000
      7     -55.0326      2.00000
      8     -54.9655      2.00000
      9     -54.8565      2.00000
     10     -54.8456      2.00000
     11     -54.8407      2.00000
     12     -54.7822      2.00000
     13     -34.4524      2.00000
     14     -34.2116      2.00000
     15     -34.1935      2.00000
     16     -34.1874      2.00000
     17     -34.1403      2.00000
     18     -33.9345      2.00000
     19     -33.2451      2.00000
     20     -33.1232      2.00000
     21     -32.6562      2.00000
     22     -32.5055      2.00000
     23     -32.4962      2.00000
     24     -32.4923      2.00000
     25     -32.4805      2.00000
     26     -32.4714      2.00000
     27     -32.4490      2.00000
     28     -32.4482      2.00000
     29     -32.4368      2.00000
     30     -32.4352      2.00000
     31     -32.4195      2.00000
     32     -32.4126      2.00000
     33     -32.4096      2.00000
     34     -32.4044      2.00000
     35     -32.3977      2.00000
     36     -32.3924      2.00000
     37     -32.3900      2.00000
     38     -32.3882      2.00000
     39     -32.3850      2.00000
     40     -32.3844      2.00000
     41     -32.3635      2.00000
     42     -32.3533      2.00000
     43     -32.3072      2.00000
     44     -30.7153      2.00000
     45     -30.7075      2.00000
     46     -30.6761      2.00000
     47     -30.6708      2.00000
     48     -30.6063      2.00000
     49     -30.5915      2.00000
     50     -30.5870      2.00000
     51     -30.5672      2.00000
     52     -30.5525      2.00000
     53     -30.5487      2.00000
     54     -30.5479      2.00000
     55     -30.5091      2.00000
     56     -30.4789      2.00000
     57     -30.3806      2.00000
     58     -30.3343      2.00000
     59     -30.2803      2.00000
     60     -30.2204      2.00000
     61     -30.1745      2.00000
     62     -17.8594      2.00000
     63     -17.6942      2.00000
     64     -17.5232      2.00000
     65     -17.3718      2.00000
     66     -17.2788      2.00000
     67     -17.2441      2.00000
     68     -17.1986      2.00000
     69     -17.1784      2.00000
     70     -17.1233      2.00000
     71     -17.0970      2.00000
     72     -17.0710      2.00000
     73     -17.0330      2.00000
     74     -17.0254      2.00000
     75     -16.9687      2.00000
     76     -16.9110      2.00000
     77     -16.8946      2.00000
     78     -16.7550      2.00000
     79     -16.7442      2.00000
     80     -16.5361      2.00000
     81     -16.4871      2.00000
     82     -16.3715      2.00000
     83     -16.3465      2.00000
     84     -16.3156      2.00000
     85     -16.2959      2.00000
     86     -16.2720      2.00000
     87     -16.1958      2.00000
     88     -16.0346      2.00000
     89     -16.0346      2.00000
     90     -15.9988      2.00000
     91     -15.9465      2.00000
     92     -15.9450      2.00000
     93     -15.9234      2.00000
     94     -15.8762      2.00000
     95     -15.8646      2.00000
     96     -15.7885      2.00000
     97     -15.7845      2.00000
     98     -15.7770      2.00000
     99     -15.7616      2.00000
    100     -15.7019      2.00000
    101     -15.6485      2.00000
    102     -15.6312      2.00000
    103     -15.5970      2.00000
    104     -15.5706      2.00000
    105     -15.5637      2.00000
    106     -15.5133      2.00000
    107     -15.4907      2.00000
    108     -15.4872      2.00000
    109     -15.4191      2.00000
    110     -15.4045      2.00000
    111     -15.3727      2.00000
    112     -15.3612      2.00000
    113     -15.3335      2.00000
    114     -15.2954      2.00000
    115     -15.2089      2.00000
    116     -15.1805      2.00000
    117     -14.7873      2.00000
    118     -14.5984      2.00000
    119     -14.4187      2.00000
    120     -14.3688      2.00000
    121     -14.3452      2.00000
    122     -14.3285      2.00000
    123     -14.0702      2.00000
    124     -14.0390      2.00000
    125     -13.9750      2.00000
    126     -13.9614      2.00000
    127     -13.9245      2.00000
    128     -13.8648      2.00000
    129     -13.8637      2.00000
    130     -13.8458      2.00000
    131     -13.7553      2.00000
    132     -13.7361      2.00000
    133     -13.7245      2.00000
    134     -13.6215      2.00000
    135     -13.6172      2.00000
    136     -13.5259      2.00000
    137     -13.4894      2.00000
    138      -5.3837      2.00000
    139      -5.2795      2.00000
    140      -5.2648      2.00000
    141      -5.2633      2.00000
    142      -5.2205      2.00000
    143      -5.1075      2.00000
    144      -5.0659      2.00000
    145      -4.9676      2.00000
    146      -4.8250      2.00000
    147      -4.6928      2.00000
    148      -4.6709      2.00000
    149      -4.6457      2.00000
    150      -4.5658      2.00000
    151      -4.5621      2.00000
    152      -4.5331      2.00000
    153      -4.5258      2.00000
    154      -4.4325      2.00000
    155      -4.3937      2.00000
    156      -4.1947      2.00000
    157      -4.1262      2.00000
    158      -4.0686      2.00000
    159      -3.9924      2.00000
    160      -3.9199      2.00000
    161      -3.8944      2.00000
    162      -3.8001      2.00000
    163      -3.7334      2.00000
    164      -3.7326      2.00000
    165      -3.6085      2.00000
    166      -3.5481      2.00000
    167      -3.4642      2.00000
    168      -3.4075      2.00000
    169      -3.3723      2.00000
    170      -3.3409      2.00000
    171      -3.2153      2.00000
    172      -3.1730      2.00000
    173      -3.0909      2.00000
    174      -3.0407      2.00000
    175      -3.0258      2.00000
    176      -2.9919      2.00000
    177      -2.9761      2.00000
    178      -2.9682      2.00000
    179      -2.8194      2.00000
    180      -2.8185      2.00000
    181      -2.7708      2.00000
    182      -2.7580      2.00000
    183      -2.6559      2.00000
    184      -2.6453      2.00000
    185      -2.6218      2.00000
    186      -2.5879      2.00000
    187      -2.5734      2.00000
    188      -2.5260      2.00000
    189      -2.4722      2.00000
    190      -2.4560      2.00000
    191      -2.3740      2.00000
    192      -2.3115      2.00000
    193      -2.2428      2.00000
    194      -2.2255      2.00000
    195      -2.1250      2.00000
    196      -2.1196      2.00000
    197      -2.0234      2.00000
    198      -1.9871      2.00000
    199      -1.9453      2.00000
    200      -1.8498      2.00000
    201      -1.6987      2.00000
    202      -1.6966      2.00000
    203      -1.6621      2.00000
    204      -1.6060      2.00000
    205      -1.5613      2.00000
    206      -1.4346      2.00000
    207      -1.4004      2.00000
    208      -1.3573      2.00000
    209      -1.3075      2.00000
    210      -1.2905      2.00000
    211      -1.0387      2.00000
    212      -1.0116      2.00000
    213      -0.9581      2.00000
    214      -0.7805      2.00000
    215      -0.7262      2.00000
    216      -0.7134      2.00000
    217      -0.6092      2.00000
    218      -0.5743      2.00000
    219      -0.5107      2.00000
    220      -0.5045      2.00000
    221      -0.4597      2.00000
    222      -0.4428      2.00000
    223      -0.4277      2.00000
    224      -0.3554      2.00000
    225      -0.3292      2.00000
    226      -0.2797      2.00000
    227      -0.2724      2.00000
    228      -0.2339      2.00000
    229      -0.1380      2.00000
    230      -0.0050      2.00000
    231      -0.0018      2.00000
    232       0.0505      2.00000
    233       0.2494      2.00000
    234       0.2873      2.00000
    235       0.5233      2.00000
    236       0.5411      2.00000
    237       0.7624      2.00000
    238       0.8287      2.00000
    239       0.8801      2.00000
    240       0.9012      2.00000
    241       1.0054      2.00000
    242       1.1254      2.00000
    243       1.1863      2.00000
    244       1.2251      2.00000
    245       1.2852      2.00000
    246       1.2948      2.00000
    247       1.3444      2.00000
    248       1.4009      2.00000
    249       5.3969      0.00000
    250       5.4415      0.00000
    251       5.5232      0.00000
    252       5.5828      0.00000
    253       5.6685      0.00000
    254       5.6864      0.00000
    255       5.7206      0.00000
    256       5.7836      0.00000
    257       5.8026      0.00000
    258       5.8449      0.00000
    259       5.8688      0.00000
    260       5.8911      0.00000
    261       5.9166      0.00000
    262       5.9985      0.00000
    263       6.0213      0.00000
    264       6.0367      0.00000
    265       6.0490      0.00000
    266       6.0657      0.00000
    267       6.1282      0.00000
    268       6.1308      0.00000
    269       6.1659      0.00000
    270       6.1828      0.00000
    271       6.2129      0.00000
    272       6.2395      0.00000
    273       6.2494      0.00000
    274       6.3019      0.00000
    275       6.3298      0.00000
    276       6.3544      0.00000
    277       6.3746      0.00000
    278       6.4131      0.00000
    279       6.5442      0.00000
    280       6.5857      0.00000
    281       6.6204      0.00000
    282       6.6925      0.00000
    283       6.7060      0.00000
    284       6.7285      0.00000
    285       6.7804      0.00000
    286       6.8132      0.00000
    287       7.1986      0.00000
    288       7.3670      0.00000
    289       7.5206      0.00000
    290       7.5600      0.00000
    291       7.5779      0.00000
    292       7.6321      0.00000
    293       7.7178      0.00000
    294       7.7471      0.00000
    295       7.7726      0.00000
    296       7.8547      0.00000
    297       7.8853      0.00000
    298       7.9188      0.00000
    299       8.0317      0.00000
    300       8.0522      0.00000
    301       8.0616      0.00000
    302       8.2111      0.00000
    303       8.3509      0.00000
    304       8.3975      0.00000

 k-point    86 :       0.4167    0.4167    0.0000
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      2     -57.2386      2.00000
      3     -57.2125      2.00000
      4     -57.1926      2.00000
      5     -57.1879      2.00000
      6     -57.1581      2.00000
      7     -55.0326      2.00000
      8     -54.9654      2.00000
      9     -54.8564      2.00000
     10     -54.8456      2.00000
     11     -54.8406      2.00000
     12     -54.7822      2.00000
     13     -34.4522      2.00000
     14     -34.2114      2.00000
     15     -34.1932      2.00000
     16     -34.1872      2.00000
     17     -34.1400      2.00000
     18     -33.9342      2.00000
     19     -33.2447      2.00000
     20     -33.1228      2.00000
     21     -32.6553      2.00000
     22     -32.5037      2.00000
     23     -32.4955      2.00000
     24     -32.4904      2.00000
     25     -32.4782      2.00000
     26     -32.4752      2.00000
     27     -32.4495      2.00000
     28     -32.4431      2.00000
     29     -32.4417      2.00000
     30     -32.4328      2.00000
     31     -32.4173      2.00000
     32     -32.4160      2.00000
     33     -32.4114      2.00000
     34     -32.3996      2.00000
     35     -32.3992      2.00000
     36     -32.3964      2.00000
     37     -32.3946      2.00000
     38     -32.3938      2.00000
     39     -32.3842      2.00000
     40     -32.3829      2.00000
     41     -32.3631      2.00000
     42     -32.3531      2.00000
     43     -32.3071      2.00000
     44     -30.6975      2.00000
     45     -30.6972      2.00000
     46     -30.6908      2.00000
     47     -30.6906      2.00000
     48     -30.5886      2.00000
     49     -30.5883      2.00000
     50     -30.5739      2.00000
     51     -30.5735      2.00000
     52     -30.5691      2.00000
     53     -30.5691      2.00000
     54     -30.5307      2.00000
     55     -30.5305      2.00000
     56     -30.4788      2.00000
     57     -30.3805      2.00000
     58     -30.3341      2.00000
     59     -30.2801      2.00000
     60     -30.2203      2.00000
     61     -30.1743      2.00000
     62     -17.8375      2.00000
     63     -17.6658      2.00000
     64     -17.4852      2.00000
     65     -17.3075      2.00000
     66     -17.2817      2.00000
     67     -17.2122      2.00000
     68     -17.1914      2.00000
     69     -17.1677      2.00000
     70     -17.1139      2.00000
     71     -17.1086      2.00000
     72     -17.0571      2.00000
     73     -17.0340      2.00000
     74     -17.0217      2.00000
     75     -16.9848      2.00000
     76     -16.9651      2.00000
     77     -16.8302      2.00000
     78     -16.8165      2.00000
     79     -16.7197      2.00000
     80     -16.5104      2.00000
     81     -16.4579      2.00000
     82     -16.3597      2.00000
     83     -16.3521      2.00000
     84     -16.3155      2.00000
     85     -16.3080      2.00000
     86     -16.2513      2.00000
     87     -16.1823      2.00000
     88     -16.0596      2.00000
     89     -16.0256      2.00000
     90     -15.9902      2.00000
     91     -15.9700      2.00000
     92     -15.9333      2.00000
     93     -15.9152      2.00000
     94     -15.8728      2.00000
     95     -15.8661      2.00000
     96     -15.8042      2.00000
     97     -15.7906      2.00000
     98     -15.7673      2.00000
     99     -15.7482      2.00000
    100     -15.6885      2.00000
    101     -15.6751      2.00000
    102     -15.6527      2.00000
    103     -15.6090      2.00000
    104     -15.5739      2.00000
    105     -15.5712      2.00000
    106     -15.5356      2.00000
    107     -15.5031      2.00000
    108     -15.4589      2.00000
    109     -15.4548      2.00000
    110     -15.3892      2.00000
    111     -15.3769      2.00000
    112     -15.3697      2.00000
    113     -15.3331      2.00000
    114     -15.2899      2.00000
    115     -15.2284      2.00000
    116     -15.1701      2.00000
    117     -14.7753      2.00000
    118     -14.5929      2.00000
    119     -14.4424      2.00000
    120     -14.3954      2.00000
    121     -14.3355      2.00000
    122     -14.3320      2.00000
    123     -14.0706      2.00000
    124     -14.0340      2.00000
    125     -14.0056      2.00000
    126     -13.9477      2.00000
    127     -13.9220      2.00000
    128     -13.9096      2.00000
    129     -13.8516      2.00000
    130     -13.8215      2.00000
    131     -13.8030      2.00000
    132     -13.7262      2.00000
    133     -13.7044      2.00000
    134     -13.6640      2.00000
    135     -13.5916      2.00000
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    138      -5.3024      2.00000
    139      -5.2004      2.00000
    140      -5.1853      2.00000
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    142      -5.1420      2.00000
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    144      -5.0347      2.00000
    145      -4.9895      2.00000
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    150      -4.6791      2.00000
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    160      -3.9403      2.00000
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    194      -2.2119      2.00000
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    198      -2.0368      2.00000
    199      -1.9094      2.00000
    200      -1.8637      2.00000
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    202      -1.7007      2.00000
    203      -1.6303      2.00000
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    206      -1.4657      2.00000
    207      -1.3767      2.00000
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    220      -0.4877      2.00000
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    231       0.0219      2.00000
    232       0.0619      2.00000
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    234       0.2924      2.00000
    235       0.5197      2.00000
    236       0.5539      2.00000
    237       0.7877      2.00000
    238       0.8237      2.00000
    239       0.8991      2.00000
    240       0.9227      2.00000
    241       1.0508      2.00000
    242       1.1059      2.00000
    243       1.2068      2.00000
    244       1.2825      2.00000
    245       1.3052      2.00000
    246       1.3135      2.00000
    247       1.3624      2.00000
    248       1.3771      2.00000
    249       5.5536      0.00000
    250       5.5925      0.00000
    251       5.5951      0.00000
    252       5.6193      0.00000
    253       5.6807      0.00000
    254       5.7036      0.00000
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    256       5.7288      0.00000
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    258       5.8074      0.00000
    259       5.8497      0.00000
    260       5.8755      0.00000
    261       5.9388      0.00000
    262       5.9573      0.00000
    263       6.0231      0.00000
    264       6.0336      0.00000
    265       6.0660      0.00000
    266       6.0673      0.00000
    267       6.1211      0.00000
    268       6.1328      0.00000
    269       6.1420      0.00000
    270       6.1844      0.00000
    271       6.2301      0.00000
    272       6.2418      0.00000
    273       6.2875      0.00000
    274       6.3026      0.00000
    275       6.3104      0.00000
    276       6.3252      0.00000
    277       6.3839      0.00000
    278       6.4336      0.00000
    279       6.5240      0.00000
    280       6.5418      0.00000
    281       6.5870      0.00000
    282       6.6185      0.00000
    283       6.6825      0.00000
    284       6.7067      0.00000
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    286       6.9102      0.00000
    287       7.2024      0.00000
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    297       7.9093      0.00000
    298       7.9248      0.00000
    299       7.9697      0.00000
    300       8.0028      0.00000
    301       8.0443      0.00000
    302       8.2012      0.00000
    303       8.3632      0.00000
    304       8.3755      0.00000

 k-point    87 :       0.4583    0.4167    0.0000
  band No.  band energies     occupation 
      1     -57.2632      2.00000
      2     -57.2385      2.00000
      3     -57.2124      2.00000
      4     -57.1925      2.00000
      5     -57.1878      2.00000
      6     -57.1580      2.00000
      7     -55.0324      2.00000
      8     -54.9652      2.00000
      9     -54.8562      2.00000
     10     -54.8453      2.00000
     11     -54.8404      2.00000
     12     -54.7819      2.00000
     13     -34.4513      2.00000
     14     -34.2104      2.00000
     15     -34.1921      2.00000
     16     -34.1863      2.00000
     17     -34.1390      2.00000
     18     -33.9332      2.00000
     19     -33.2434      2.00000
     20     -33.1214      2.00000
     21     -32.6530      2.00000
     22     -32.4992      2.00000
     23     -32.4957      2.00000
     24     -32.4867      2.00000
     25     -32.4809      2.00000
     26     -32.4775      2.00000
     27     -32.4489      2.00000
     28     -32.4433      2.00000
     29     -32.4406      2.00000
     30     -32.4354      2.00000
     31     -32.4172      2.00000
     32     -32.4150      2.00000
     33     -32.4124      2.00000
     34     -32.4032      2.00000
     35     -32.4009      2.00000
     36     -32.3976      2.00000
     37     -32.3971      2.00000
     38     -32.3954      2.00000
     39     -32.3887      2.00000
     40     -32.3843      2.00000
     41     -32.3702      2.00000
     42     -32.3530      2.00000
     43     -32.3070      2.00000
     44     -30.7105      2.00000
     45     -30.7029      2.00000
     46     -30.6971      2.00000
     47     -30.6905      2.00000
     48     -30.6015      2.00000
     49     -30.5882      2.00000
     50     -30.5868      2.00000
     51     -30.5821      2.00000
     52     -30.5735      2.00000
     53     -30.5687      2.00000
     54     -30.5438      2.00000
     55     -30.5303      2.00000
     56     -30.4783      2.00000
     57     -30.3800      2.00000
     58     -30.3336      2.00000
     59     -30.2797      2.00000
     60     -30.2199      2.00000
     61     -30.1739      2.00000
     62     -17.8110      2.00000
     63     -17.6357      2.00000
     64     -17.4519      2.00000
     65     -17.2874      2.00000
     66     -17.2338      2.00000
     67     -17.1977      2.00000
     68     -17.1762      2.00000
     69     -17.1288      2.00000
     70     -17.1009      2.00000
     71     -17.0608      2.00000
     72     -17.0416      2.00000
     73     -16.9927      2.00000
     74     -16.9800      2.00000
     75     -16.9641      2.00000
     76     -16.9153      2.00000
     77     -16.8148      2.00000
     78     -16.7643      2.00000
     79     -16.6791      2.00000
     80     -16.4707      2.00000
     81     -16.4152      2.00000
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     84     -16.3053      2.00000
     85     -16.3030      2.00000
     86     -16.2002      2.00000
     87     -16.1483      2.00000
     88     -16.0541      2.00000
     89     -16.0259      2.00000
     90     -15.9721      2.00000
     91     -15.9626      2.00000
     92     -15.9460      2.00000
     93     -15.9248      2.00000
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     95     -15.8614      2.00000
     96     -15.8056      2.00000
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    240       0.9699      2.00000
    241       1.0755      2.00000
    242       1.1290      2.00000
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    244       1.3124      2.00000
    245       1.3489      2.00000
    246       1.3554      2.00000
    247       1.3965      2.00000
    248       1.4150      2.00000
    249       5.5748      0.00000
    250       5.6128      0.00000
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    262       6.0228      0.00000
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    266       6.1422      0.00000
    267       6.1528      0.00000
    268       6.1788      0.00000
    269       6.2011      0.00000
    270       6.2330      0.00000
    271       6.2674      0.00000
    272       6.2910      0.00000
    273       6.3243      0.00000
    274       6.3504      0.00000
    275       6.3560      0.00000
    276       6.3807      0.00000
    277       6.4744      0.00000
    278       6.5013      0.00000
    279       6.5916      0.00000
    280       6.6502      0.00000
    281       6.7060      0.00000
    282       6.7327      0.00000
    283       6.8063      0.00000
    284       6.8364      0.00000
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    286       6.9048      0.00000
    287       7.2109      0.00000
    288       7.3943      0.00000
    289       7.4904      0.00000
    290       7.5167      0.00000
    291       7.5832      0.00000
    292       7.6257      0.00000
    293       7.6641      0.00000
    294       7.6928      0.00000
    295       7.7240      0.00000
    296       7.7869      0.00000
    297       7.8369      0.00000
    298       7.8789      0.00000
    299       7.9105      0.00000
    300       7.9446      0.00000
    301       7.9787      0.00000
    302       8.1936      0.00000
    303       8.3370      0.00000
    304       8.3670      0.00000

 k-point    88 :       0.5000    0.4167    0.0000
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      2     -57.2385      2.00000
      3     -57.2124      2.00000
      4     -57.1925      2.00000
      5     -57.1878      2.00000
      6     -57.1580      2.00000
      7     -55.0323      2.00000
      8     -54.9651      2.00000
      9     -54.8561      2.00000
     10     -54.8452      2.00000
     11     -54.8403      2.00000
     12     -54.7818      2.00000
     13     -34.4509      2.00000
     14     -34.2100      2.00000
     15     -34.1918      2.00000
     16     -34.1859      2.00000
     17     -34.1387      2.00000
     18     -33.9328      2.00000
     19     -33.2430      2.00000
     20     -33.1210      2.00000
     21     -32.6521      2.00000
     22     -32.4974      2.00000
     23     -32.4959      2.00000
     24     -32.4854      2.00000
     25     -32.4821      2.00000
     26     -32.4780      2.00000
     27     -32.4488      2.00000
     28     -32.4430      2.00000
     29     -32.4415      2.00000
     30     -32.4353      2.00000
     31     -32.4159      2.00000
     32     -32.4159      2.00000
     33     -32.4123      2.00000
     34     -32.4048      2.00000
     35     -32.4013      2.00000
     36     -32.3991      2.00000
     37     -32.3963      2.00000
     38     -32.3945      2.00000
     39     -32.3919      2.00000
     40     -32.3842      2.00000
     41     -32.3733      2.00000
     42     -32.3530      2.00000
     43     -32.3069      2.00000
     44     -30.7149      2.00000
     45     -30.7071      2.00000
     46     -30.6971      2.00000
     47     -30.6904      2.00000
     48     -30.6060      2.00000
     49     -30.5912      2.00000
     50     -30.5881      2.00000
     51     -30.5865      2.00000
     52     -30.5734      2.00000
     53     -30.5686      2.00000
     54     -30.5483      2.00000
     55     -30.5302      2.00000
     56     -30.4782      2.00000
     57     -30.3798      2.00000
     58     -30.3334      2.00000
     59     -30.2795      2.00000
     60     -30.2197      2.00000
     61     -30.1737      2.00000
     62     -17.8022      2.00000
     63     -17.6260      2.00000
     64     -17.4417      2.00000
     65     -17.2845      2.00000
     66     -17.2066      2.00000
     67     -17.2024      2.00000
     68     -17.1726      2.00000
     69     -17.1125      2.00000
     70     -17.0965      2.00000
     71     -17.0449      2.00000
     72     -17.0373      2.00000
     73     -16.9789      2.00000
     74     -16.9628      2.00000
     75     -16.9601      2.00000
     76     -16.8935      2.00000
     77     -16.8116      2.00000
     78     -16.7438      2.00000
     79     -16.6647      2.00000
     80     -16.4569      2.00000
     81     -16.4015      2.00000
     82     -16.3523      2.00000
     83     -16.3338      2.00000
     84     -16.3021      2.00000
     85     -16.2932      2.00000
     86     -16.1798      2.00000
     87     -16.1366      2.00000
     88     -16.0460      2.00000
     89     -16.0340      2.00000
     90     -15.9664      2.00000
     91     -15.9571      2.00000
     92     -15.9528      2.00000
     93     -15.9298      2.00000
     94     -15.8686      2.00000
     95     -15.8597      2.00000
     96     -15.8039      2.00000
     97     -15.7614      2.00000
     98     -15.7520      2.00000
     99     -15.7466      2.00000
    100     -15.7080      2.00000
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    103     -15.6351      2.00000
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    105     -15.5806      2.00000
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    108     -15.5031      2.00000
    109     -15.4307      2.00000
    110     -15.4265      2.00000
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    113     -15.3316      2.00000
    114     -15.3166      2.00000
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    116     -15.1974      2.00000
    117     -14.7948      2.00000
    118     -14.6044      2.00000
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    120     -14.3882      2.00000
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    122     -14.3712      2.00000
    123     -14.0958      2.00000
    124     -14.0457      2.00000
    125     -14.0110      2.00000
    126     -13.9685      2.00000
    127     -13.9570      2.00000
    128     -13.8983      2.00000
    129     -13.8769      2.00000
    130     -13.8540      2.00000
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    132     -13.7552      2.00000
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    146      -4.9047      2.00000
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    239       0.9589      2.00000
    240       0.9863      2.00000
    241       1.0803      2.00000
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    243       1.2661      2.00000
    244       1.3183      2.00000
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    249       5.5770      0.00000
    250       5.6152      0.00000
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    254       5.7907      0.00000
    255       5.8060      0.00000
    256       5.8083      0.00000
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    258       5.8818      0.00000
    259       5.9037      0.00000
    260       5.9613      0.00000
    261       6.0135      0.00000
    262       6.0515      0.00000
    263       6.0644      0.00000
    264       6.0905      0.00000
    265       6.1323      0.00000
    266       6.1465      0.00000
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    300       7.9259      0.00000
    301       7.9530      0.00000
    302       8.1919      0.00000
    303       8.3230      0.00000
    304       8.3671      0.00000

 k-point    89 :       0.4583    0.4583    0.0000
  band No.  band energies     occupation 
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      2     -57.2384      2.00000
      3     -57.2123      2.00000
      4     -57.1925      2.00000
      5     -57.1877      2.00000
      6     -57.1579      2.00000
      7     -55.0321      2.00000
      8     -54.9649      2.00000
      9     -54.8559      2.00000
     10     -54.8451      2.00000
     11     -54.8402      2.00000
     12     -54.7817      2.00000
     13     -34.4503      2.00000
     14     -34.2094      2.00000
     15     -34.1911      2.00000
     16     -34.1853      2.00000
     17     -34.1380      2.00000
     18     -33.9322      2.00000
     19     -33.2421      2.00000
     20     -33.1201      2.00000
     21     -32.6504      2.00000
     22     -32.4959      2.00000
     23     -32.4933      2.00000
     24     -32.4822      2.00000
     25     -32.4821      2.00000
     26     -32.4813      2.00000
     27     -32.4487      2.00000
     28     -32.4456      2.00000
     29     -32.4430      2.00000
     30     -32.4298      2.00000
     31     -32.4198      2.00000
     32     -32.4136      2.00000
     33     -32.4123      2.00000
     34     -32.4033      2.00000
     35     -32.4032      2.00000
     36     -32.4016      2.00000
     37     -32.4003      2.00000
     38     -32.3984      2.00000
     39     -32.3945      2.00000
     40     -32.3842      2.00000
     41     -32.3782      2.00000
     42     -32.3529      2.00000
     43     -32.3068      2.00000
     44     -30.7103      2.00000
     45     -30.7102      2.00000
     46     -30.7027      2.00000
     47     -30.7027      2.00000
     48     -30.6013      2.00000
     49     -30.6013      2.00000
     50     -30.5866      2.00000
     51     -30.5865      2.00000
     52     -30.5817      2.00000
     53     -30.5817      2.00000
     54     -30.5436      2.00000
     55     -30.5435      2.00000
     56     -30.4779      2.00000
     57     -30.3795      2.00000
     58     -30.3330      2.00000
     59     -30.2792      2.00000
     60     -30.2194      2.00000
     61     -30.1734      2.00000
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     63     -17.5974      2.00000
     64     -17.4068      2.00000
     65     -17.2318      2.00000
     66     -17.2317      2.00000
     67     -17.1559      2.00000
     68     -17.1420      2.00000
     69     -17.1293      2.00000
     70     -17.0599      2.00000
     71     -17.0510      2.00000
     72     -16.9921      2.00000
     73     -16.9745      2.00000
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     75     -16.9081      2.00000
     76     -16.8993      2.00000
     77     -16.7588      2.00000
     78     -16.7536      2.00000
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     86     -16.1297      2.00000
     87     -16.1100      2.00000
     88     -16.0575      2.00000
     89     -16.0373      2.00000
     90     -15.9663      2.00000
     91     -15.9562      2.00000
     92     -15.9527      2.00000
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     96     -15.8130      2.00000
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    240       1.0224      2.00000
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    244       1.3656      2.00000
    245       1.3797      2.00000
    246       1.3991      2.00000
    247       1.4219      2.00000
    248       1.4655      2.00000
    249       5.6585      0.00000
    250       5.6693      0.00000
    251       5.7454      0.00000
    252       5.7516      0.00000
    253       5.7799      0.00000
    254       5.7877      0.00000
    255       5.8439      0.00000
    256       5.8516      0.00000
    257       5.8793      0.00000
    258       5.8858      0.00000
    259       5.9817      0.00000
    260       5.9902      0.00000
    261       6.0292      0.00000
    262       6.0356      0.00000
    263       6.1195      0.00000
    264       6.1565      0.00000
    265       6.1614      0.00000
    266       6.1674      0.00000
    267       6.2065      0.00000
    268       6.2151      0.00000
    269       6.2251      0.00000
    270       6.2790      0.00000
    271       6.3379      0.00000
    272       6.3551      0.00000
    273       6.3647      0.00000
    274       6.3822      0.00000
    275       6.3986      0.00000
    276       6.4027      0.00000
    277       6.5708      0.00000
    278       6.6095      0.00000
    279       6.6142      0.00000
    280       6.7517      0.00000
    281       6.7913      0.00000
    282       6.8417      0.00000
    283       6.8788      0.00000
    284       6.9274      0.00000
    285       6.9914      0.00000
    286       7.0321      0.00000
    287       7.2164      0.00000
    288       7.3787      0.00000
    289       7.4309      0.00000
    290       7.5160      0.00000
    291       7.5370      0.00000
    292       7.5705      0.00000
    293       7.6042      0.00000
    294       7.6192      0.00000
    295       7.6938      0.00000
    296       7.7293      0.00000
    297       7.8026      0.00000
    298       7.8299      0.00000
    299       7.8662      0.00000
    300       7.8931      0.00000
    301       7.8948      0.00000
    302       8.1771      0.00000
    303       8.3285      0.00000
    304       8.3304      0.00000

 k-point    90 :       0.5000    0.4583    0.0000
  band No.  band energies     occupation 
      1     -57.2631      2.00000
      2     -57.2384      2.00000
      3     -57.2123      2.00000
      4     -57.1924      2.00000
      5     -57.1877      2.00000
      6     -57.1579      2.00000
      7     -55.0321      2.00000
      8     -54.9648      2.00000
      9     -54.8558      2.00000
     10     -54.8450      2.00000
     11     -54.8401      2.00000
     12     -54.7816      2.00000
     13     -34.4500      2.00000
     14     -34.2090      2.00000
     15     -34.1907      2.00000
     16     -34.1850      2.00000
     17     -34.1377      2.00000
     18     -33.9318      2.00000
     19     -33.2416      2.00000
     20     -33.1196      2.00000
     21     -32.6495      2.00000
     22     -32.4957      2.00000
     23     -32.4914      2.00000
     24     -32.4831      2.00000
     25     -32.4821      2.00000
     26     -32.4806      2.00000
     27     -32.4486      2.00000
     28     -32.4455      2.00000
     29     -32.4455      2.00000
     30     -32.4269      2.00000
     31     -32.4198      2.00000
     32     -32.4146      2.00000
     33     -32.4121      2.00000
     34     -32.4038      2.00000
     35     -32.4033      2.00000
     36     -32.4032      2.00000
     37     -32.4003      2.00000
     38     -32.3984      2.00000
     39     -32.3976      2.00000
     40     -32.3840      2.00000
     41     -32.3821      2.00000
     42     -32.3529      2.00000
     43     -32.3068      2.00000
     44     -30.7147      2.00000
     45     -30.7102      2.00000
     46     -30.7069      2.00000
     47     -30.7026      2.00000
     48     -30.6058      2.00000
     49     -30.6012      2.00000
     50     -30.5910      2.00000
     51     -30.5865      2.00000
     52     -30.5861      2.00000
     53     -30.5816      2.00000
     54     -30.5481      2.00000
     55     -30.5435      2.00000
     56     -30.4777      2.00000
     57     -30.3793      2.00000
     58     -30.3329      2.00000
     59     -30.2790      2.00000
     60     -30.2192      2.00000
     61     -30.1732      2.00000
     62     -17.7674      2.00000
     63     -17.5847      2.00000
     64     -17.3921      2.00000
     65     -17.2322      2.00000
     66     -17.2127      2.00000
     67     -17.1483      2.00000
     68     -17.1311      2.00000
     69     -17.1221      2.00000
     70     -17.0545      2.00000
     71     -17.0405      2.00000
     72     -16.9822      2.00000
     73     -16.9557      2.00000
     74     -16.9477      2.00000
     75     -16.8990      2.00000
     76     -16.8812      2.00000
     77     -16.7531      2.00000
     78     -16.7352      2.00000
     79     -16.6041      2.00000
     80     -16.3995      2.00000
     81     -16.3560      2.00000
     82     -16.3480      2.00000
     83     -16.3352      2.00000
     84     -16.3065      2.00000
     85     -16.2522      2.00000
     86     -16.0984      2.00000
     87     -16.0968      2.00000
     88     -16.0539      2.00000
     89     -16.0480      2.00000
     90     -15.9631      2.00000
     91     -15.9615      2.00000
     92     -15.9569      2.00000
     93     -15.9202      2.00000
     94     -15.8633      2.00000
     95     -15.8607      2.00000
     96     -15.8130      2.00000
     97     -15.7776      2.00000
     98     -15.7495      2.00000
     99     -15.7356      2.00000
    100     -15.7349      2.00000
    101     -15.7074      2.00000
    102     -15.6882      2.00000
    103     -15.6796      2.00000
    104     -15.6325      2.00000
    105     -15.5793      2.00000
    106     -15.5567      2.00000
    107     -15.5419      2.00000
    108     -15.5068      2.00000
    109     -15.4382      2.00000
    110     -15.4378      2.00000
    111     -15.3571      2.00000
    112     -15.3492      2.00000
    113     -15.3344      2.00000
    114     -15.3037      2.00000
    115     -15.2080      2.00000
    116     -15.2054      2.00000
    117     -14.7983      2.00000
    118     -14.6070      2.00000
    119     -14.4398      2.00000
    120     -14.4285      2.00000
    121     -14.3901      2.00000
    122     -14.3875      2.00000
    123     -14.1136      2.00000
    124     -14.0454      2.00000
    125     -14.0342      2.00000
    126     -13.9938      2.00000
    127     -13.9526      2.00000
    128     -13.9194      2.00000
    129     -13.9064      2.00000
    130     -13.8371      2.00000
    131     -13.7921      2.00000
    132     -13.7808      2.00000
    133     -13.7099      2.00000
    134     -13.6472      2.00000
    135     -13.6444      2.00000
    136     -13.5124      2.00000
    137     -13.5083      2.00000
    138      -5.5043      2.00000
    139      -5.4030      2.00000
    140      -5.3874      2.00000
    141      -5.3861      2.00000
    142      -5.3445      2.00000
    143      -5.2314      2.00000
    144      -5.2195      2.00000
    145      -5.1102      2.00000
    146      -4.9975      2.00000
    147      -4.9531      2.00000
    148      -4.9084      2.00000
    149      -4.8696      2.00000
    150      -4.8638      2.00000
    151      -4.8228      2.00000
    152      -4.7821      2.00000
    153      -4.7078      2.00000
    154      -4.6336      2.00000
    155      -4.4977      2.00000
    156      -4.1824      2.00000
    157      -4.1035      2.00000
    158      -4.0794      2.00000
    159      -3.9991      2.00000
    160      -3.9782      2.00000
    161      -3.8718      2.00000
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    163      -3.8181      2.00000
    164      -3.7113      2.00000
    165      -3.6974      2.00000
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    168      -3.4528      2.00000
    169      -3.4359      2.00000
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    179      -2.9758      2.00000
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    181      -2.9279      2.00000
    182      -2.8188      2.00000
    183      -2.7674      2.00000
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    185      -2.7468      2.00000
    186      -2.7280      2.00000
    187      -2.7276      2.00000
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    189      -2.5186      2.00000
    190      -2.3654      2.00000
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    193      -2.3188      2.00000
    194      -2.2137      2.00000
    195      -2.1937      2.00000
    196      -2.0919      2.00000
    197      -2.0749      2.00000
    198      -2.0157      2.00000
    199      -1.9176      2.00000
    200      -1.9054      2.00000
    201      -1.7407      2.00000
    202      -1.6888      2.00000
    203      -1.6866      2.00000
    204      -1.5343      2.00000
    205      -1.5294      2.00000
    206      -1.4311      2.00000
    207      -1.4261      2.00000
    208      -1.4103      2.00000
    209      -1.2580      2.00000
    210      -1.2559      2.00000
    211      -1.0175      2.00000
    212      -0.9749      2.00000
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    214      -0.7081      2.00000
    215      -0.6782      2.00000
    216      -0.6761      2.00000
    217      -0.5880      2.00000
    218      -0.4679      2.00000
    219      -0.4602      2.00000
    220      -0.4519      2.00000
    221      -0.3358      2.00000
    222      -0.3112      2.00000
    223      -0.2870      2.00000
    224      -0.2521      2.00000
    225      -0.2449      2.00000
    226      -0.2194      2.00000
    227      -0.2024      2.00000
    228      -0.1950      2.00000
    229       0.0007      2.00000
    230       0.0448      2.00000
    231       0.0457      2.00000
    232       0.0603      2.00000
    233       0.2800      2.00000
    234       0.2853      2.00000
    235       0.5511      2.00000
    236       0.5534      2.00000
    237       0.8424      2.00000
    238       0.8513      2.00000
    239       1.0098      2.00000
    240       1.0406      2.00000
    241       1.1267      2.00000
    242       1.1425      2.00000
    243       1.3156      2.00000
    244       1.3759      2.00000
    245       1.3923      2.00000
    246       1.4141      2.00000
    247       1.4345      2.00000
    248       1.4833      2.00000
    249       5.6648      0.00000
    250       5.6936      0.00000
    251       5.7501      0.00000
    252       5.7850      0.00000
    253       5.7948      0.00000
    254       5.8119      0.00000
    255       5.8506      0.00000
    256       5.8851      0.00000
    257       5.8894      0.00000
    258       5.9116      0.00000
    259       5.9893      0.00000
    260       6.0228      0.00000
    261       6.0357      0.00000
    262       6.0616      0.00000
    263       6.1359      0.00000
    264       6.1657      0.00000
    265       6.1775      0.00000
    266       6.1941      0.00000
    267       6.2141      0.00000
    268       6.2388      0.00000
    269       6.2416      0.00000
    270       6.2953      0.00000
    271       6.3553      0.00000
    272       6.3636      0.00000
    273       6.3833      0.00000
    274       6.3930      0.00000
    275       6.4196      0.00000
    276       6.4224      0.00000
    277       6.5996      0.00000
    278       6.6248      0.00000
    279       6.6502      0.00000
    280       6.7888      0.00000
    281       6.8440      0.00000
    282       6.8647      0.00000
    283       6.8821      0.00000
    284       6.9734      0.00000
    285       7.0571      0.00000
    286       7.0964      0.00000
    287       7.2174      0.00000
    288       7.3359      0.00000
    289       7.4151      0.00000
    290       7.4841      0.00000
    291       7.5260      0.00000
    292       7.5309      0.00000
    293       7.5627      0.00000
    294       7.6143      0.00000
    295       7.6651      0.00000
    296       7.7700      0.00000
    297       7.8199      0.00000
    298       7.8271      0.00000
    299       7.8277      0.00000
    300       7.8503      0.00000
    301       7.8576      0.00000
    302       8.1730      0.00000
    303       8.3123      0.00000
    304       8.3281      0.00000

 k-point    91 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -57.2630      2.00000
      2     -57.2383      2.00000
      3     -57.2123      2.00000
      4     -57.1924      2.00000
      5     -57.1876      2.00000
      6     -57.1579      2.00000
      7     -55.0320      2.00000
      8     -54.9648      2.00000
      9     -54.8558      2.00000
     10     -54.8449      2.00000
     11     -54.8400      2.00000
     12     -54.7815      2.00000
     13     -34.4497      2.00000
     14     -34.2087      2.00000
     15     -34.1904      2.00000
     16     -34.1847      2.00000
     17     -34.1373      2.00000
     18     -33.9314      2.00000
     19     -33.2411      2.00000
     20     -33.1191      2.00000
     21     -32.6486      2.00000
     22     -32.4957      2.00000
     23     -32.4890      2.00000
     24     -32.4835      2.00000
     25     -32.4835      2.00000
     26     -32.4789      2.00000
     27     -32.4485      2.00000
     28     -32.4469      2.00000
     29     -32.4468      2.00000
     30     -32.4212      2.00000
     31     -32.4211      2.00000
     32     -32.4165      2.00000
     33     -32.4121      2.00000
     34     -32.4046      2.00000
     35     -32.4046      2.00000
     36     -32.4016      2.00000
     37     -32.4015      2.00000
     38     -32.3998      2.00000
     39     -32.3997      2.00000
     40     -32.3865      2.00000
     41     -32.3840      2.00000
     42     -32.3528      2.00000
     43     -32.3067      2.00000
     44     -30.7147      2.00000
     45     -30.7147      2.00000
     46     -30.7068      2.00000
     47     -30.7068      2.00000
     48     -30.6057      2.00000
     49     -30.6057      2.00000
     50     -30.5910      2.00000
     51     -30.5910      2.00000
     52     -30.5860      2.00000
     53     -30.5860      2.00000
     54     -30.5480      2.00000
     55     -30.5480      2.00000
     56     -30.4776      2.00000
     57     -30.3791      2.00000
     58     -30.3327      2.00000
     59     -30.2788      2.00000
     60     -30.2191      2.00000
     61     -30.1731      2.00000
     62     -17.7556      2.00000
     63     -17.5708      2.00000
     64     -17.3755      2.00000
     65     -17.2149      2.00000
     66     -17.2149      2.00000
     67     -17.1253      2.00000
     68     -17.1253      2.00000
     69     -17.1205      2.00000
     70     -17.0416      2.00000
     71     -17.0416      2.00000
     72     -16.9543      2.00000
     73     -16.9543      2.00000
     74     -16.9428      2.00000
     75     -16.8768      2.00000
     76     -16.8768      2.00000
     77     -16.7320      2.00000
     78     -16.7320      2.00000
     79     -16.5797      2.00000
     80     -16.3777      2.00000
     81     -16.3573      2.00000
     82     -16.3573      2.00000
     83     -16.3081      2.00000
     84     -16.3081      2.00000
     85     -16.2388      2.00000
     86     -16.0820      2.00000
     87     -16.0591      2.00000
     88     -16.0567      2.00000
     89     -16.0567      2.00000
     90     -15.9650      2.00000
     91     -15.9650      2.00000
     92     -15.9581      2.00000
     93     -15.9134      2.00000
     94     -15.8614      2.00000
     95     -15.8614      2.00000
     96     -15.8160      2.00000
     97     -15.8160      2.00000
     98     -15.7469      2.00000
     99     -15.7298      2.00000
    100     -15.7298      2.00000
    101     -15.7076      2.00000
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    104     -15.6408      2.00000
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    126     -14.0070      2.00000
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    128     -13.9265      2.00000
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    130     -13.8241      2.00000
    131     -13.7967      2.00000
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    150      -4.8925      2.00000
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    185      -2.7628      2.00000
    186      -2.7445      2.00000
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    198      -2.0135      2.00000
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    202      -1.6882      2.00000
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    204      -1.5247      2.00000
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    206      -1.4300      2.00000
    207      -1.4300      2.00000
    208      -1.4173      2.00000
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    211      -1.0234      2.00000
    212      -0.9684      2.00000
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    214      -0.6995      2.00000
    215      -0.6714      2.00000
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    218      -0.4499      2.00000
    219      -0.4474      2.00000
    220      -0.4474      2.00000
    221      -0.3199      2.00000
    222      -0.2943      2.00000
    223      -0.2680      2.00000
    224      -0.2413      2.00000
    225      -0.2413      2.00000
    226      -0.2006      2.00000
    227      -0.1920      2.00000
    228      -0.1920      2.00000
    229       0.0188      2.00000
    230       0.0520      2.00000
    231       0.0520      2.00000
    232       0.0627      2.00000
    233       0.2844      2.00000
    234       0.2844      2.00000
    235       0.5552      2.00000
    236       0.5552      2.00000
    237       0.8530      2.00000
    238       0.8530      2.00000
    239       1.0271      2.00000
    240       1.0596      2.00000
    241       1.1424      2.00000
    242       1.1424      2.00000
    243       1.3324      2.00000
    244       1.3954      2.00000
    245       1.3954      2.00000
    246       1.4294      2.00000
    247       1.4481      2.00000
    248       1.5017      2.00000
    249       5.6945      0.00000
    250       5.6945      0.00000
    251       5.7962      0.00000
    252       5.7962      0.00000
    253       5.8131      0.00000
    254       5.8131      0.00000
    255       5.8919      0.00000
    256       5.8919      0.00000
    257       5.9143      0.00000
    258       5.9143      0.00000
    259       6.0259      0.00000
    260       6.0259      0.00000
    261       6.0650      0.00000
    262       6.0650      0.00000
    263       6.1519      0.00000
    264       6.1936      0.00000
    265       6.1976      0.00000
    266       6.1976      0.00000
    267       6.2427      0.00000
    268       6.2427      0.00000
    269       6.2570      0.00000
    270       6.3113      0.00000
    271       6.3721      0.00000
    272       6.3864      0.00000
    273       6.3864      0.00000
    274       6.4262      0.00000
    275       6.4262      0.00000
    276       6.4362      0.00000
    277       6.6389      0.00000
    278       6.6389      0.00000
    279       6.6773      0.00000
    280       6.8243      0.00000
    281       6.8789      0.00000
    282       6.8789      0.00000
    283       6.9196      0.00000
    284       7.0180      0.00000
    285       7.1127      0.00000
    286       7.1815      0.00000
    287       7.2182      0.00000
    288       7.3459      0.00000
    289       7.3459      0.00000
    290       7.4140      0.00000
    291       7.5058      0.00000
    292       7.5122      0.00000
    293       7.5262      0.00000
    294       7.6051      0.00000
    295       7.6348      0.00000
    296       7.7596      0.00000
    297       7.8018      0.00000
    298       7.8018      0.00000
    299       7.8114      0.00000
    300       7.8684      0.00000
    301       7.8684      0.00000
    302       8.1636      0.00000
    303       8.3099      0.00000
    304       8.3099      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
  6.926 -24.550   0.000   0.006  -0.000  -0.000  -0.005   0.000
-24.550  12.578   0.000  -0.001  -0.000  -0.000  -0.001   0.000
  0.000   0.000 -12.118  -0.000  -0.000   8.742   0.000   0.000
  0.006  -0.001  -0.000 -12.134  -0.000   0.000   8.753   0.000
 -0.000  -0.000  -0.000  -0.000 -12.118   0.000   0.000   8.742
 -0.000  -0.000   8.742   0.000   0.000   6.573  -0.000  -0.000
 -0.005  -0.001   0.000   8.753   0.000  -0.000   6.566   0.000
  0.000   0.000   0.000   0.000   8.742  -0.000   0.000   6.573
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
 -0.007   0.001  -0.000   0.005   0.000   0.000  -0.009  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
 -0.009   0.001  -0.000   0.007   0.000   0.000  -0.012  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.054   0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.024   0.000  -0.000   0.000   0.000   0.021
 -0.054   1.336   0.000  -0.008  -0.000   0.000   0.021  -0.000   0.000   0.000  -0.256   0.000   0.000   0.000   0.000   0.193
  0.000   0.000   2.003   0.000   0.000  -0.062   0.000   0.000  -0.000  -0.006   0.000   0.000   0.000  -0.000   0.004   0.000
 -0.001  -0.008   0.000   2.002  -0.000   0.000  -0.059   0.000   0.000  -0.000   0.003   0.000   0.000   0.000   0.000  -0.011
 -0.000  -0.000   0.000  -0.000   2.003   0.000  -0.000  -0.062   0.000   0.000  -0.000  -0.006  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.062   0.000   0.000   0.121   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000   0.000   0.001   0.000
 -0.000   0.021   0.000  -0.059  -0.000   0.000   0.101  -0.000   0.000   0.000   0.036   0.000   0.000   0.000   0.000  -0.007
  0.000  -0.000   0.000   0.000  -0.062   0.000  -0.000   0.121   0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   2.173  -0.000   0.000   0.000  -0.000  -0.973   0.000   0.000
  0.000   0.000  -0.006   0.000   0.000  -0.002   0.000   0.000   0.000   1.942   0.000   0.000   0.000  -0.000  -0.865   0.000
 -0.024  -0.256   0.000   0.003  -0.000  -0.000   0.036   0.000   0.000   0.000   5.549  -0.000   0.000   0.000   0.000  -3.092
  0.000  -0.000   0.000   0.000  -0.006   0.000   0.000  -0.002   0.000   0.000   0.000   1.942   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   6.816   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.973   0.000   0.000   0.000   0.000   0.576   0.000   0.000
  0.000   0.000   0.004   0.000   0.000   0.001   0.000   0.000   0.000  -0.865   0.000   0.000  -0.000   0.000   0.492   0.000
  0.021   0.193   0.000  -0.011  -0.000  -0.000  -0.007   0.000   0.000   0.000  -3.092  -0.000  -0.000   0.000   0.000   1.761
  0.000  -0.000   0.000   0.000   0.004  -0.000  -0.000   0.001  -0.000   0.000   0.000  -0.865   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -3.955  -0.000   0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.202   6.143   2.235  10.580
    2        2.204   6.148   2.178  10.530
    3        2.196   6.139   2.245  10.580
    4        2.193   6.135   2.270  10.599
    5        2.195   6.138   2.258  10.590
    6        2.195   6.138   2.258  10.591
    7        1.559   3.710   0.000   5.269
    8        1.557   3.654   0.000   5.212
    9        1.559   3.709   0.000   5.268
   10        1.572   3.524   0.000   5.096
   11        1.583   3.411   0.000   4.993
   12        1.558   3.653   0.000   5.211
   13        1.594   3.418   0.000   5.012
   14        1.569   3.521   0.000   5.090
   15        1.595   3.417   0.000   5.011
   16        1.583   3.401   0.000   4.984
   17        1.559   3.711   0.000   5.270
   18        1.566   3.527   0.000   5.093
   19        1.567   3.528   0.000   5.095
   20        1.594   3.416   0.000   5.010
   21        1.565   3.527   0.000   5.093
   22        1.564   3.443   0.000   5.006
   23        1.572   3.528   0.000   5.100
   24        1.565   3.526   0.000   5.091
   25        1.559   3.709   0.000   5.268
   26        1.566   3.441   0.000   5.007
   27        1.583   3.416   0.000   4.999
   28        1.558   3.661   0.000   5.219
   29        1.595   3.429   0.000   5.024
   30        1.566   3.521   0.000   5.087
   31        1.570   3.520   0.000   5.091
   32        1.584   3.399   0.000   4.983
   33        1.557   3.659   0.000   5.216
   34        1.559   3.709   0.000   5.268
   35        1.572   3.528   0.000   5.100
   36        1.584   3.397   0.000   4.981
   37        1.558   3.657   0.000   5.215
   38        1.559   3.709   0.000   5.268
   39        1.594   3.418   0.000   5.012
   40        1.572   3.527   0.000   5.099
   41        1.584   3.398   0.000   4.981
   42        1.558   3.656   0.000   5.214
   43        1.594   3.417   0.000   5.011
   44        1.995   5.831   0.186   8.011
   45        1.995   5.831   0.188   8.014
   46        2.000   5.836   0.197   8.033
   47        1.995   5.831   0.186   8.012
   48        1.995   5.834   0.188   8.017
   49        1.998   5.819   0.173   7.989
   50        1.997   5.836   0.186   8.019
   51        1.997   5.837   0.185   8.019
   52        1.997   5.838   0.184   8.019
   53        1.997   5.838   0.185   8.020
   54        1.997   5.837   0.183   8.017
   55        1.995   5.831   0.188   8.013
   56        1.999   5.841   0.199   8.038
   57        2.223   6.307   1.742  10.272
   58        2.226   6.315   1.714  10.254
   59        2.226   6.317   1.703  10.246
   60        2.227   6.319   1.698  10.244
   61        2.227   6.320   1.698  10.246
   62        2.229   6.318   1.725  10.271
--------------------------------------------------
tot        110.650 281.373  26.152 418.175
 
    CHARGE:  cpu time    1.7798: real time    1.7846
    FORLOC:  cpu time    0.0138: real time    0.0138
    FORNL :  cpu time   22.9548: real time   23.0134
    STRESS:  cpu time  329.4351: real time  330.2894
    FORCOR:  cpu time    0.1642: real time    0.1665
    FORHAR:  cpu time    0.0213: real time    0.0227
    MIXING:  cpu time    0.0055: real time    0.0055
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1840.31723  1840.31723  1840.31723
  Ewald  ************************************     0.00000    -0.00000    -0.00000
  Hartree************************************    -0.00000    -0.00000    -0.00000
  E(xc)   -2473.61449 -2469.73386 -2474.88795    -1.09990    -0.00000     0.00001
  Local  ************************************    -0.00000     0.00000    -0.00000
  n-local -1775.09290 -1626.02672 -1696.35836     0.57374     0.00001    -0.00010
  augment   811.78223   811.78223   808.80619     0.00000     0.00004     0.00004
  Kinetic  9215.09360  9319.21357  9240.59325   -35.14208    -0.00001     0.00042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      33.25432    33.25432     2.86862     0.00000     0.00000     0.00000
  in kB      43.60734    43.60734     3.76170     0.00000     0.00000     0.00000
  external pressure =       30.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1221.80
      direct lattice vectors                 reciprocal lattice vectors
     3.908000000  0.000000000  0.000000000     0.255885363  0.000000000  0.000000000
     0.000000000  3.908000000  0.000000000     0.000000000  0.255885363  0.000000000
     0.000000000  0.000000000 80.000000000     0.000000000  0.000000000  0.012500000

  length of vectors
     3.908000000  3.908000000 80.000000000     0.255885363  0.255885363  0.012500000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.255E-12 0.218E-11 -.129E+05   0.208E-13 0.135E-13 0.129E+05   -.197E-22 0.109E-22 -.111E+01   0.391E-12 -.753E-13 -.867E-01
   0.168E-12 0.353E-11 -.110E+04   -.279E-14 0.283E-13 0.110E+04   -.179E-23 0.544E-22 0.128E+01   0.195E-12 0.678E-13 -.552E-01
   0.155E-12 0.292E-11 -.348E+04   0.259E-13 0.381E-13 0.348E+04   0.133E-22 -.335E-22 0.258E+00   0.312E-12 -.625E-13 -.728E-01
   0.154E-12 0.107E-11 -.105E+05   0.287E-13 -.121E-13 0.105E+05   0.465E-23 -.119E-22 -.341E-01   0.370E-12 -.940E-13 -.103E+00
   0.192E-12 0.103E-11 -.583E+04   0.197E-13 0.209E-13 0.583E+04   -.887E-23 -.150E-22 0.509E-01   0.344E-12 -.169E-12 -.915E-01
   0.141E-12 0.134E-11 -.819E+04   0.249E-13 0.837E-14 0.819E+04   -.211E-23 -.934E-24 0.310E-01   0.414E-12 -.154E-12 -.100E+00
   0.119E-12 0.186E-13 -.161E+04   0.141E-13 -.209E-13 0.161E+04   0.916E-23 -.902E-23 0.271E+00   0.160E-12 0.101E-12 -.338E-01
   0.129E-12 0.316E-13 0.164E+04   0.742E-14 -.490E-14 -.164E+04   -.117E-20 0.250E-20 -.121E+00   0.102E-12 0.681E-13 -.542E-02
   0.117E-12 0.326E-13 -.378E+04   0.123E-13 -.799E-14 0.378E+04   -.463E-24 0.777E-23 -.307E-01   0.129E-12 0.148E-12 -.463E-01
   0.139E-12 0.136E-11 0.113E+04   0.206E-13 0.593E-15 -.114E+04   0.543E-22 0.614E-22 0.443E+01   0.116E-12 -.434E-13 -.105E-01
   0.138E-13 -.339E-13 0.539E+03   -.103E-13 -.231E-14 -.540E+03   -.331E-21 0.841E-21 0.529E+00   -.703E-13 -.271E-13 -.164E-01
   0.131E-12 -.252E-13 0.539E+03   -.659E-14 0.786E-14 -.540E+03   0.127E-21 -.115E-20 0.529E+00   0.118E-12 0.531E-13 -.164E-01
   0.167E-13 0.198E-12 -.378E+04   -.322E-13 0.338E-14 0.378E+04   -.192E-22 -.112E-22 -.307E-01   -.165E-12 -.153E-12 -.463E-01
   0.120E-12 0.598E-12 0.256E+02   0.215E-13 -.114E-16 -.324E+02   0.109E-22 0.789E-23 0.681E+01   0.140E-12 -.269E-13 -.215E-01
   0.127E-13 0.235E-12 -.531E+03   0.535E-14 -.181E-14 0.530E+03   0.157E-21 -.389E-23 0.746E+00   -.528E-13 -.995E-14 -.260E-01
   0.139E-14 0.186E-12 0.164E+04   -.269E-13 0.123E-13 -.164E+04   -.600E-20 -.947E-21 -.121E+00   -.217E-13 -.809E-14 -.542E-02
   0.144E-12 0.112E-13 -.531E+03   0.899E-14 -.241E-14 0.530E+03   -.730E-24 0.123E-21 0.746E+00   0.842E-13 0.304E-13 -.260E-01
   0.107E-12 0.134E-11 -.324E+04   0.209E-13 -.234E-14 0.324E+04   0.367E-23 -.197E-22 0.122E+00   0.176E-12 -.209E-13 -.473E-01
   0.135E-12 0.102E-11 -.106E+04   -.152E-13 0.247E-14 0.106E+04   -.425E-23 0.312E-22 0.123E+01   0.149E-12 0.446E-14 -.305E-01
   0.126E-13 0.283E-12 -.161E+04   0.450E-14 0.712E-14 0.161E+04   0.368E-23 -.415E-23 0.271E+00   -.109E-12 -.682E-13 -.338E-01
   0.174E-12 0.115E-12 -.215E+04   0.130E-13 -.455E-14 0.215E+04   -.945E-23 -.210E-22 0.246E+00   0.155E-12 -.288E-13 -.370E-01
   0.747E-13 0.934E-12 -.659E+04   0.223E-13 -.253E-14 0.661E+04   0.811E-24 -.141E-22 -.135E+02   0.637E-13 -.775E-14 -.319E-01
   0.134E-12 0.173E-11 0.223E+04   -.101E-13 0.659E-14 -.223E+04   -.281E-22 0.141E-21 0.339E+01   0.582E-13 -.460E-13 0.398E-03
   0.121E-12 0.531E-12 -.433E+04   -.181E-15 0.159E-13 0.433E+04   -.229E-23 0.109E-23 -.222E+00   0.112E-12 -.236E-13 -.455E-01
   0.176E-12 0.354E-13 -.595E+04   -.189E-14 0.209E-14 0.595E+04   -.550E-23 -.326E-22 0.536E+00   0.132E-12 0.121E-12 -.404E-01
   0.166E-12 0.927E-12 0.674E+04   -.408E-14 0.578E-14 -.676E+04   -.671E-22 -.136E-20 0.121E+02   -.564E-13 -.509E-14 0.320E-01
   -.110E-13 0.636E-13 0.605E+04   0.124E-13 0.618E-14 -.605E+04   0.764E-20 -.592E-21 -.214E+01   0.168E-14 0.367E-13 0.275E-01
   0.146E-12 -.625E-14 0.605E+04   -.964E-14 -.206E-14 -.605E+04   -.119E-21 0.530E-20 -.214E+01   0.474E-13 0.117E-12 0.275E-01
   0.124E-13 -.664E-12 -.595E+04   -.939E-14 0.603E-14 0.595E+04   0.229E-22 -.334E-23 0.536E+00   -.138E-12 -.497E-13 -.404E-01
   0.141E-12 0.316E-12 -.542E+04   -.170E-13 0.606E-14 0.542E+04   -.323E-23 -.503E-23 -.505E+00   0.128E-12 -.317E-13 -.482E-01
   0.140E-12 0.495E-12 0.555E+04   0.639E-14 0.161E-13 -.555E+04   -.910E-22 -.229E-21 0.295E+01   -.477E-13 -.116E-14 0.237E-01
   0.696E-14 0.586E-13 0.496E+04   0.240E-13 0.872E-15 -.496E+04   0.108E-19 -.502E-21 -.478E+00   0.449E-13 0.994E-14 0.202E-01
   0.150E-12 0.328E-13 0.496E+04   0.190E-13 0.781E-14 -.496E+04   -.265E-21 -.751E-22 -.478E+00   0.539E-13 0.129E-12 0.202E-01
   0.172E-12 -.701E-14 -.269E+04   -.584E-14 -.566E-14 0.269E+04   -.189E-22 -.212E-22 0.122E+00   0.142E-12 0.156E-12 -.421E-01
   0.151E-12 0.124E-11 0.443E+04   -.759E-14 -.900E-14 -.443E+04   0.617E-21 -.208E-21 0.211E+01   0.311E-14 -.312E-13 0.169E-01
   -.758E-14 0.358E-12 0.385E+04   -.256E-13 0.445E-14 -.385E+04   0.704E-20 0.130E-20 -.267E+00   0.653E-13 0.397E-13 0.131E-01
   0.143E-12 -.179E-13 0.385E+04   -.147E-13 0.140E-13 -.385E+04   0.245E-21 0.183E-20 -.267E+00   0.805E-13 0.143E-12 0.131E-01
   0.170E-12 0.614E-13 -.487E+04   -.150E-13 0.199E-13 0.487E+04   -.547E-23 -.342E-22 0.195E+00   0.973E-13 0.143E-12 -.471E-01
   0.260E-13 -.469E-12 -.487E+04   -.246E-13 0.121E-13 0.487E+04   -.135E-22 0.591E-23 0.195E+00   -.139E-12 -.101E-12 -.471E-01
   0.146E-12 0.101E-11 0.333E+04   0.405E-13 0.430E-14 -.333E+04   0.318E-22 -.178E-21 0.254E+01   0.161E-13 -.598E-13 0.958E-02
   0.238E-14 0.183E-12 0.275E+04   -.373E-14 0.374E-14 -.275E+04   0.152E-20 0.100E-20 -.206E+00   0.241E-13 0.435E-13 0.457E-02
   0.167E-12 -.195E-13 0.275E+04   -.255E-14 -.213E-13 -.275E+04   0.100E-20 -.100E-19 -.206E+00   0.967E-13 0.105E-12 0.457E-02
   0.170E-14 0.826E-13 -.269E+04   -.376E-13 -.251E-14 0.269E+04   0.128E-22 0.581E-23 0.122E+00   -.112E-12 -.126E-12 -.421E-01
   0.375E-13 -.263E-13 -.721E+04   0.906E-15 -.716E-14 0.721E+04   -.164E-23 0.794E-24 0.725E-01   0.555E-13 0.118E-12 -.767E-01
   0.225E-13 -.847E-13 -.902E+04   -.147E-13 -.281E-13 0.902E+04   -.554E-24 -.242E-23 0.384E+00   0.321E-13 0.968E-13 -.774E-01
   -.392E-14 0.838E-13 0.110E+05   -.122E-13 -.165E-13 -.110E+05   0.298E-22 0.294E-22 -.500E+01   0.758E-13 -.769E-13 0.507E-01
   -.496E-14 -.145E-12 -.358E+04   -.605E-13 -.981E-14 0.358E+04   0.118E-23 0.201E-23 0.205E+00   0.525E-13 0.343E-13 -.623E-01
   0.254E-14 0.437E-13 -.177E+04   -.428E-13 -.156E-13 0.177E+04   -.537E-25 0.118E-23 0.926E+00   0.271E-15 -.274E-13 -.502E-01
   -.125E-13 0.405E-13 -.108E+05   -.367E-13 -.394E-14 0.108E+05   0.113E-22 0.812E-23 0.291E+01   0.936E-13 0.454E-13 -.530E-01
   -.519E-14 0.184E-13 0.185E+04   -.182E-13 -.231E-14 -.185E+04   -.115E-23 0.863E-23 0.157E+01   -.127E-13 -.321E-13 -.173E-01
   0.349E-13 0.770E-13 0.368E+04   -.466E-13 -.206E-13 -.369E+04   0.440E-23 0.477E-23 0.891E+00   0.170E-13 -.637E-13 0.209E-03
   -.112E-13 -.588E-13 0.552E+04   -.285E-13 0.349E-15 -.552E+04   -.350E-23 -.525E-22 0.565E+00   0.213E-13 -.562E-13 0.155E-01
   0.997E-14 -.365E-13 0.736E+04   -.443E-13 -.833E-14 -.736E+04   -.920E-22 0.105E-22 0.266E+00   0.468E-13 -.652E-13 0.281E-01
   -.235E-13 0.868E-13 0.919E+04   -.364E-13 -.245E-13 -.919E+04   -.151E-23 0.159E-23 -.577E+00   0.795E-13 -.776E-13 0.396E-01
   -.207E-13 0.461E-13 -.540E+04   -.243E-13 -.303E-14 0.540E+04   -.140E-23 -.202E-23 0.607E-01   0.527E-13 0.819E-13 -.768E-01
   0.790E-14 -.539E-13 0.358E+02   -.137E-13 -.161E-13 -.392E+02   0.994E-24 0.145E-23 0.346E+01   -.190E-13 -.376E-13 -.349E-01
   0.312E-12 -.519E-16 0.113E+04   -.318E-13 -.203E-14 -.113E+04   0.541E-21 0.641E-21 0.143E+01   0.237E-12 0.604E-13 -.321E-01
   0.308E-12 0.815E-12 0.332E+04   0.208E-13 -.799E-14 -.332E+04   -.181E-20 0.628E-20 0.811E+00   0.184E-12 0.863E-13 -.975E-02
   0.270E-12 -.291E-12 0.552E+04   0.979E-14 0.343E-13 -.553E+04   -.777E-20 0.171E-20 0.570E+00   0.129E-12 0.818E-13 0.971E-02
   0.297E-12 0.291E-12 0.773E+04   0.631E-14 -.153E-13 -.773E+04   -.654E-21 0.587E-20 0.407E+00   0.743E-13 0.439E-13 0.268E-01
   0.320E-12 0.157E-11 0.994E+04   -.236E-13 -.607E-14 -.994E+04   -.107E-19 -.771E-20 0.359E+00   0.896E-13 0.213E-13 0.412E-01
   0.270E-12 0.151E-11 0.122E+05   -.173E-13 0.193E-15 -.122E+05   0.123E-20 -.800E-21 0.477E+00   0.131E-12 0.368E-13 0.560E-01
 -----------------------------------------------------------------------------------------------
   0.620E-11 0.298E-10 -.289E+02   -.324E-12 0.201E-13 0.000E+00   0.191E-20 0.370E-20 0.303E+02   0.495E-11 0.360E-12 -.131E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.95400      1.95400     45.64385         0.000000     -0.000000      0.007737
      1.95400      1.95400     25.13123         0.000000      0.000000      0.027425
      1.95400      1.95400     29.23605        -0.000000     -0.000000     -0.056205
      1.95400      1.95400     41.53069        -0.000000      0.000000      0.053283
      1.95400      1.95400     33.33504         0.000000     -0.000000     -0.015882
      1.95400      1.95400     37.42513         0.000000     -0.000000      0.006906
      1.95400      0.00000     29.24772        -0.000000      0.000000      0.012221
      1.95400      0.00000     17.24163        -0.000000      0.000000      0.003044
      1.95400      0.00000     37.42723        -0.000000     -0.000000     -0.002387
      1.95400      1.95400     19.20337         0.000000      0.000000      0.008576
      0.00000      1.95400     21.18813        -0.000000     -0.000000      0.000764
      1.95400      0.00000     21.18813         0.000000      0.000000      0.000764
      0.00000      1.95400     37.42723         0.000000     -0.000000     -0.002387
      1.95400      1.95400     23.16637         0.000000     -0.000000     -0.014935
      0.00000      1.95400     25.20934         0.000000      0.000000     -0.007578
      0.00000      1.95400     17.24163         0.000000      0.000000      0.003044
      1.95400      0.00000     25.20934        -0.000000     -0.000000     -0.007578
      1.95400      1.95400     35.38227         0.000000      0.000000      0.000056
      1.95400      1.95400     27.20133         0.000000     -0.000000      0.001184
      0.00000      1.95400     29.24772        -0.000000      0.000000      0.012221
      1.95400      1.95400     31.28830        -0.000000      0.000000      0.038709
      1.95400      1.95400     47.66882        -0.000000     -0.000000      0.009835
      1.95400      1.95400     15.27615        -0.000000      0.000000      0.002108
      1.95400      1.95400     39.47415        -0.000000     -0.000000     -0.018158
      1.95400      0.00000     45.62689         0.000000     -0.000000     -0.006536
      1.95400      1.95400     79.61255        -0.000000      0.000000     -0.003687
      0.00000      1.95400      1.57298        -0.000000     -0.000000     -0.002978
      1.95400      0.00000      1.57298        -0.000000     -0.000000     -0.002978
      0.00000      1.95400     45.62689        -0.000000     -0.000000     -0.006536
      1.95400      1.95400     43.58598         0.000000      0.000000     -0.008583
      1.95400      1.95400      3.54534        -0.000000     -0.000000     -0.003855
      0.00000      1.95400      5.49964        -0.000000      0.000000     -0.001126
      1.95400      0.00000      5.49964         0.000000      0.000000     -0.001126
      1.95400      0.00000     33.33616        -0.000000      0.000000      0.004436
      1.95400      1.95400      7.45154         0.000000     -0.000000      0.000441
      0.00000      1.95400      9.40622         0.000000     -0.000000     -0.000585
      1.95400      0.00000      9.40622        -0.000000      0.000000     -0.000585
      1.95400      0.00000     41.53133         0.000000     -0.000000     -0.010384
      0.00000      1.95400     41.53133        -0.000000     -0.000000     -0.010384
      1.95400      1.95400     11.36066         0.000000     -0.000000      0.002156
      0.00000      1.95400     13.32156        -0.000000     -0.000000      0.000874
      1.95400      0.00000     13.32156        -0.000000      0.000000      0.000874
      0.00000      1.95400     33.33616        -0.000000     -0.000000      0.004436
      0.00000      0.00000     39.47167         0.000000     -0.000000      0.010120
      0.00000      0.00000     43.54519        -0.000000      0.000000      0.022972
      0.00000      0.00000     79.82621        -0.000000      0.000000     -0.001124
      0.00000      0.00000     31.27678        -0.000000      0.000000     -0.012658
      0.00000      0.00000     27.15347        -0.000000      0.000000     -0.007496
      0.00000      0.00000     47.55598        -0.000000     -0.000000      0.010798
      0.00000      0.00000     19.08914        -0.000000      0.000000     -0.008092
      0.00000      0.00000     15.20809        -0.000000      0.000000     -0.001694
      0.00000      0.00000     11.31599         0.000000     -0.000000     -0.000639
      0.00000      0.00000      7.42734        -0.000000      0.000000     -0.000312
      0.00000      0.00000      3.56509         0.000000     -0.000000      0.002137
      0.00000      0.00000     35.37707         0.000000      0.000000     -0.001017
      0.00000      0.00000     22.92890        -0.000000      0.000000     -0.011732
      1.95400      1.95400     21.07423        -0.000000     -0.000000     -0.000553
      1.95400      1.95400     17.16006         0.000000     -0.000000     -0.009470
      1.95400      1.95400     13.26147         0.000000     -0.000000     -0.007169
      1.95400      1.95400      9.36087        -0.000000      0.000000     -0.003309
      1.95400      1.95400      5.46170         0.000000     -0.000000     -0.002102
      1.95400      1.95400      1.51626        -0.000000     -0.000000      0.004697
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.100356


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1018.31001688 eV

  energy  without entropy=    -1018.25717958  energy(sigma->0) =    -1018.28359823
 


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


    POTLOK:  cpu time    1.1952: real time    1.2000


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


     LOOP+:  cpu time15711.0065: real time15752.3670
 vacuum level on the upper side and lower side of the slab         5.750         5.041
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.202   6.143   2.235  10.580
    2        2.204   6.148   2.178  10.530
    3        2.196   6.139   2.245  10.580
    4        2.193   6.135   2.270  10.599
    5        2.195   6.138   2.258  10.590
    6        2.195   6.138   2.258  10.591
    7        1.559   3.710   0.000   5.269
    8        1.557   3.654   0.000   5.212
    9        1.559   3.709   0.000   5.268
   10        1.572   3.524   0.000   5.096
   11        1.583   3.411   0.000   4.993
   12        1.558   3.653   0.000   5.211
   13        1.594   3.418   0.000   5.012
   14        1.569   3.521   0.000   5.090
   15        1.595   3.417   0.000   5.011
   16        1.583   3.401   0.000   4.984
   17        1.559   3.711   0.000   5.270
   18        1.566   3.527   0.000   5.093
   19        1.567   3.528   0.000   5.095
   20        1.594   3.416   0.000   5.010
   21        1.565   3.527   0.000   5.093
   22        1.564   3.443   0.000   5.006
   23        1.572   3.528   0.000   5.100
   24        1.565   3.526   0.000   5.091
   25        1.559   3.709   0.000   5.268
   26        1.566   3.441   0.000   5.007
   27        1.583   3.416   0.000   4.999
   28        1.558   3.661   0.000   5.219
   29        1.595   3.429   0.000   5.024
   30        1.566   3.521   0.000   5.087
   31        1.570   3.520   0.000   5.091
   32        1.584   3.399   0.000   4.983
   33        1.557   3.659   0.000   5.216
   34        1.559   3.709   0.000   5.268
   35        1.572   3.528   0.000   5.100
   36        1.584   3.397   0.000   4.981
   37        1.558   3.657   0.000   5.215
   38        1.559   3.709   0.000   5.268
   39        1.594   3.418   0.000   5.012
   40        1.572   3.527   0.000   5.099
   41        1.584   3.398   0.000   4.981
   42        1.558   3.656   0.000   5.214
   43        1.594   3.417   0.000   5.011
   44        1.995   5.831   0.186   8.011
   45        1.995   5.831   0.188   8.014
   46        2.000   5.836   0.197   8.033
   47        1.995   5.831   0.186   8.012
   48        1.995   5.834   0.188   8.017
   49        1.998   5.819   0.173   7.989
   50        1.997   5.836   0.186   8.019
   51        1.997   5.837   0.185   8.019
   52        1.997   5.838   0.184   8.019
   53        1.997   5.838   0.185   8.020
   54        1.997   5.837   0.183   8.017
   55        1.995   5.831   0.188   8.013
   56        1.999   5.841   0.199   8.038
   57        2.223   6.307   1.742  10.272
   58        2.226   6.315   1.714  10.254
   59        2.226   6.317   1.703  10.246
   60        2.227   6.319   1.698  10.244
   61        2.227   6.320   1.698  10.246
   62        2.229   6.318   1.725  10.271
--------------------------------------------------
tot        110.650 281.373  26.152 418.175
 

 total amount of memory used by VASP MPI-rank0   343468. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     193123. kBytes
   fftplans  :       7410. kBytes
   grid      :      10139. kBytes
   one-center:        108. kBytes
   wavefun   :     102688. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    15810.871
                            User time (sec):    15647.544
                          System time (sec):      163.326
                         Elapsed time (sec):    15853.268
  
                   Maximum memory used (kb):      542492.
                   Average memory used (kb):           0.
  
                          Minor page faults:      8202042
                          Major page faults:            0
                 Voluntary context switches:       270489
