 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 01 2018 10:38:23) complex          
  
 executed on             LinuxIFC date 2020.09.02  09:01:19
 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.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

  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 =       14
   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 3.38  52 3.38  52 3.38  52 3.38
  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     21 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.090909  0.000000  0.000000      4.000000
  0.181818  0.000000  0.000000      4.000000
  0.272727  0.000000  0.000000      4.000000
  0.363636  0.000000  0.000000      4.000000
  0.454545  0.000000  0.000000      4.000000
  0.090909  0.090909  0.000000      4.000000
  0.181818  0.090909  0.000000      8.000000
  0.272727  0.090909  0.000000      8.000000
  0.363636  0.090909  0.000000      8.000000
  0.454545  0.090909  0.000000      8.000000
  0.181818  0.181818  0.000000      4.000000
  0.272727  0.181818  0.000000      8.000000
  0.363636  0.181818  0.000000      8.000000
  0.454545  0.181818  0.000000      8.000000
  0.272727  0.272727  0.000000      4.000000
  0.363636  0.272727  0.000000      8.000000
  0.454545  0.272727  0.000000      8.000000
  0.363636  0.363636  0.000000      4.000000
  0.454545  0.363636  0.000000      8.000000
  0.454545  0.454545  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.023262  0.000000  0.000000      4.000000
  0.046525  0.000000  0.000000      4.000000
  0.069787  0.000000  0.000000      4.000000
  0.093049  0.000000  0.000000      4.000000
  0.116312  0.000000  0.000000      4.000000
  0.023262  0.023262  0.000000      4.000000
  0.046525  0.023262  0.000000      8.000000
  0.069787  0.023262  0.000000      8.000000
  0.093049  0.023262  0.000000      8.000000
  0.116312  0.023262  0.000000      8.000000
  0.046525  0.046525  0.000000      4.000000
  0.069787  0.046525  0.000000      8.000000
  0.093049  0.046525  0.000000      8.000000
  0.116312  0.046525  0.000000      8.000000
  0.069787  0.069787  0.000000      4.000000
  0.093049  0.069787  0.000000      8.000000
  0.116312  0.069787  0.000000      8.000000
  0.093049  0.093049  0.000000      4.000000
  0.116312  0.093049  0.000000      8.000000
  0.116312  0.116312  0.000000      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     21   k-points in BZ     NKDIM =     21   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  = 0.2E-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     =    2 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    =     51    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     51    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-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       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      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     =    PS    GGA type
   LEXCH   =    14    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



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


 conjugate gradient relaxation of ions
 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       0.008
   0.02326231  0.00000000  0.00000000       0.033
   0.04652461  0.00000000  0.00000000       0.033
   0.06978692  0.00000000  0.00000000       0.033
   0.09304922  0.00000000  0.00000000       0.033
   0.11631153  0.00000000  0.00000000       0.033
   0.02326231  0.02326231  0.00000000       0.033
   0.04652461  0.02326231  0.00000000       0.066
   0.06978692  0.02326231  0.00000000       0.066
   0.09304922  0.02326231  0.00000000       0.066
   0.11631153  0.02326231  0.00000000       0.066
   0.04652461  0.04652461  0.00000000       0.033
   0.06978692  0.04652461  0.00000000       0.066
   0.09304922  0.04652461  0.00000000       0.066
   0.11631153  0.04652461  0.00000000       0.066
   0.06978692  0.06978692  0.00000000       0.033
   0.09304922  0.06978692  0.00000000       0.066
   0.11631153  0.06978692  0.00000000       0.066
   0.09304922  0.09304922  0.00000000       0.033
   0.11631153  0.09304922  0.00000000       0.066
   0.11631153  0.11631153  0.00000000       0.033
 
 k-points in reciprocal lattice and weights: KPOINTS file                            
   0.00000000  0.00000000  0.00000000       0.008
   0.09090909  0.00000000  0.00000000       0.033
   0.18181818  0.00000000  0.00000000       0.033
   0.27272727  0.00000000  0.00000000       0.033
   0.36363636  0.00000000  0.00000000       0.033
   0.45454545  0.00000000  0.00000000       0.033
   0.09090909  0.09090909  0.00000000       0.033
   0.18181818  0.09090909  0.00000000       0.066
   0.27272727  0.09090909  0.00000000       0.066
   0.36363636  0.09090909  0.00000000       0.066
   0.45454545  0.09090909  0.00000000       0.066
   0.18181818  0.18181818  0.00000000       0.033
   0.27272727  0.18181818  0.00000000       0.066
   0.36363636  0.18181818  0.00000000       0.066
   0.45454545  0.18181818  0.00000000       0.066
   0.27272727  0.27272727  0.00000000       0.033
   0.36363636  0.27272727  0.00000000       0.066
   0.45454545  0.27272727  0.00000000       0.066
   0.36363636  0.36363636  0.00000000       0.033
   0.45454545  0.36363636  0.00000000       0.066
   0.45454545  0.45454545  0.00000000       0.033
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.57054742
   0.50000000  0.50000000  0.31414100
   0.50000000  0.50000000  0.36545054
   0.50000000  0.50000000  0.51913114
   0.50000000  0.50000000  0.41668718
   0.50000000  0.50000000  0.46781390
   0.50000000  0.00000000  0.36559618
   0.50000000  0.00000000  0.21552032
   0.50000000  0.00000000  0.46783982
   0.50000000  0.50000000  0.24004170
   0.00000000  0.50000000  0.26485203
   0.50000000  0.00000000  0.26485203
   0.00000000  0.50000000  0.46783982
   0.50000000  0.50000000  0.28957957
   0.00000000  0.50000000  0.31511674
   0.00000000  0.50000000  0.21552032
   0.50000000  0.00000000  0.31511674
   0.50000000  0.50000000  0.44227887
   0.50000000  0.50000000  0.34001646
   0.00000000  0.50000000  0.36559618
   0.50000000  0.50000000  0.39110368
   0.50000000  0.50000000  0.59585456
   0.50000000  0.50000000  0.19095207
   0.50000000  0.50000000  0.49342652
   0.50000000  0.00000000  0.57033583
   0.50000000  0.50000000  0.99515434
   0.00000000  0.50000000  0.01966213
   0.50000000  0.00000000  0.01966213
   0.00000000  0.50000000  0.57033583
   0.50000000  0.50000000  0.54482501
   0.50000000  0.50000000  0.04431588
   0.00000000  0.50000000  0.06874625
   0.50000000  0.00000000  0.06874625
   0.50000000  0.00000000  0.41670167
   0.50000000  0.50000000  0.09314337
   0.00000000  0.50000000  0.11757802
   0.50000000  0.00000000  0.11757802
   0.50000000  0.00000000  0.51914180
   0.00000000  0.50000000  0.51914180
   0.50000000  0.50000000  0.14200870
   0.00000000  0.50000000  0.16652026
   0.50000000  0.00000000  0.16652026
   0.00000000  0.50000000  0.41670167
   0.00000000  0.00000000  0.49339554
   0.00000000  0.00000000  0.54431366
   0.00000000  0.00000000  0.99782969
   0.00000000  0.00000000  0.39095975
   0.00000000  0.00000000  0.33941834
   0.00000000  0.00000000  0.59445221
   0.00000000  0.00000000  0.23861470
   0.00000000  0.00000000  0.19010136
   0.00000000  0.00000000  0.14144995
   0.00000000  0.00000000  0.09284213
   0.00000000  0.00000000  0.04456406
   0.00000000  0.00000000  0.44221302
   0.00000000  0.00000000  0.28661143
   0.50000000  0.50000000  0.26342804
   0.50000000  0.50000000  0.21450222
   0.50000000  0.50000000  0.16576748
   0.50000000  0.50000000  0.11701280
   0.50000000  0.50000000  0.06827207
   0.50000000  0.50000000  0.01895752
 
 position of ions in cartesian coordinates  (Angst):
   1.95400000  1.95400000 45.64379350
   1.95400000  1.95400000 25.13128038
   1.95400000  1.95400000 29.23604351
   1.95400000  1.95400000 41.53049126
   1.95400000  1.95400000 33.33497415
   1.95400000  1.95400000 37.42511191
   1.95400000  0.00000000 29.24769402
   1.95400000  0.00000000 17.24162558
   1.95400000  0.00000000 37.42718526
   1.95400000  1.95400000 19.20333613
   0.00000000  1.95400000 21.18816218
   1.95400000  0.00000000 21.18816218
   0.00000000  1.95400000 37.42718526
   1.95400000  1.95400000 23.16636526
   0.00000000  1.95400000 25.20933960
   0.00000000  1.95400000 17.24162558
   1.95400000  0.00000000 25.20933960
   1.95400000  1.95400000 35.38230964
   1.95400000  1.95400000 27.20131682
   0.00000000  1.95400000 29.24769402
   1.95400000  1.95400000 31.28829442
   1.95400000  1.95400000 47.66836444
   1.95400000  1.95400000 15.27616597
   1.95400000  1.95400000 39.47412125
   1.95400000  0.00000000 45.62686646
   1.95400000  1.95400000 79.61234692
   0.00000000  1.95400000  1.57297018
   1.95400000  0.00000000  1.57297018
   0.00000000  1.95400000 45.62686646
   1.95400000  1.95400000 43.58600070
   1.95400000  1.95400000  3.54527037
   0.00000000  1.95400000  5.49969986
   1.95400000  0.00000000  5.49969986
   1.95400000  0.00000000 33.33613342
   1.95400000  1.95400000  7.45146975
   0.00000000  1.95400000  9.40624146
   1.95400000  0.00000000  9.40624146
   1.95400000  0.00000000 41.53134382
   0.00000000  1.95400000 41.53134382
   1.95400000  1.95400000 11.36069600
   0.00000000  1.95400000 13.32162066
   1.95400000  0.00000000 13.32162066
   0.00000000  1.95400000 33.33613342
   0.00000000  0.00000000 39.47164306
   0.00000000  0.00000000 43.54509294
   0.00000000  0.00000000 79.82637541
   0.00000000  0.00000000 31.27677982
   0.00000000  0.00000000 27.15346707
   0.00000000  0.00000000 47.55617702
   0.00000000  0.00000000 19.08917627
   0.00000000  0.00000000 15.20810877
   0.00000000  0.00000000 11.31599603
   0.00000000  0.00000000  7.42737007
   0.00000000  0.00000000  3.56512461
   0.00000000  0.00000000 35.37704153
   0.00000000  0.00000000 22.92891423
   1.95400000  1.95400000 21.07424311
   1.95400000  1.95400000 17.16017798
   1.95400000  1.95400000 13.26139865
   1.95400000  1.95400000  9.36102378
   1.95400000  1.95400000  5.46176556
   1.95400000  1.95400000  1.51660191
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   36017
 k-point  2 :   0.0909 0.0000 0.0000  plane waves:   36023
 k-point  3 :   0.1818 0.0000 0.0000  plane waves:   35959
 k-point  4 :   0.2727 0.0000 0.0000  plane waves:   35895
 k-point  5 :   0.3636 0.0000 0.0000  plane waves:   35761
 k-point  6 :   0.4545 0.0000 0.0000  plane waves:   35641
 k-point  7 :   0.0909 0.0909 0.0000  plane waves:   35989
 k-point  8 :   0.1818 0.0909 0.0000  plane waves:   35920
 k-point  9 :   0.2727 0.0909 0.0000  plane waves:   35867
 k-point 10 :   0.3636 0.0909 0.0000  plane waves:   35737
 k-point 11 :   0.4545 0.0909 0.0000  plane waves:   35660
 k-point 12 :   0.1818 0.1818 0.0000  plane waves:   35857
 k-point 13 :   0.2727 0.1818 0.0000  plane waves:   35789
 k-point 14 :   0.3636 0.1818 0.0000  plane waves:   35817
 k-point 15 :   0.4545 0.1818 0.0000  plane waves:   35705
 k-point 16 :   0.2727 0.2727 0.0000  plane waves:   35763
 k-point 17 :   0.3636 0.2727 0.0000  plane waves:   35776
 k-point 18 :   0.4545 0.2727 0.0000  plane waves:   35712
 k-point 19 :   0.3636 0.3636 0.0000  plane waves:   35716
 k-point 20 :   0.4545 0.3636 0.0000  plane waves:   35624
 k-point 21 :   0.4545 0.4545 0.0000  plane waves:   35654

 maximum and minimum number of plane-waves per node :      3658     3523

 maximum number of plane-waves:     36023
 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   118680. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      47326. kBytes
   fftplans  :       7410. kBytes
   grid      :      10139. kBytes
   one-center:        108. kBytes
   wavefun   :      23697. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0003
 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    0.0027: real time    0.0028


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


    POTLOK:  cpu time    0.1736: real time    0.1980
    SETDIJ:  cpu time    1.0645: real time    1.0672
     EDDAV:  cpu time   35.4435: real time   35.5589
       DOS:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   36.6860: real time   36.8285

 eigenvalue-minimisations  : 12960
 total energy-change (2. order) : 0.4261549E+04  (-0.2745634E+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 =      1840.30068943
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1445936.58354343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78329702
  PAW double counting   =     35579.38223393   -37084.95677092
  entropy T*S    EENTRO =        -0.07216175
  eigenvalues    EBANDS =     -1583.87982565
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4261.54881003 eV

  energy without entropy =     4261.62097178  energy(sigma->0) =     4261.58489090


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




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


     EDDAV:  cpu time   38.9598: real time   39.0815
       DOS:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   38.9616: real time   39.0834

 eigenvalue-minimisations  : 15088
 total energy-change (2. order) :-0.6049514E+04  (-0.5817591E+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 =      1840.30068943
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1445936.58354343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78329702
  PAW double counting   =     35579.38223393   -37084.95677092
  entropy T*S    EENTRO =        -0.04254920
  eigenvalues    EBANDS =     -7633.42367668
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1787.96542845 eV

  energy without entropy =    -1787.92287925  energy(sigma->0) =    -1787.94415385


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




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


     EDDAV:  cpu time   44.5928: real time   44.7540
       DOS:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   44.5947: real time   44.7559

 eigenvalue-minimisations  : 18256
 total energy-change (2. order) :-0.8615525E+03  (-0.8524011E+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 =      1840.30068943
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1445936.58354343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78329702
  PAW double counting   =     35579.38223393   -37084.95677092
  entropy T*S    EENTRO =        -0.04290476
  eigenvalues    EBANDS =     -8494.97578849
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2649.51789583 eV

  energy without entropy =    -2649.47499107  energy(sigma->0) =    -2649.49644345


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




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


     EDDAV:  cpu time   51.1144: real time   51.2711
       DOS:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   51.1163: real time   51.2730

 eigenvalue-minimisations  : 22448
 total energy-change (2. order) :-0.7974525E+02  (-0.7910746E+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 =      1840.30068943
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1445936.58354343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78329702
  PAW double counting   =     35579.38223393   -37084.95677092
  entropy T*S    EENTRO =        -0.03909318
  eigenvalues    EBANDS =     -8574.72485190
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2729.26314765 eV

  energy without entropy =    -2729.22405447  energy(sigma->0) =    -2729.24360106


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




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


     EDDAV:  cpu time   50.3578: real time   50.5085
       DOS:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   50.3597: real time   50.5105

 eigenvalue-minimisations  : 22064
 total energy-change (2. order) :-0.8423003E+01  (-0.8343394E+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 =      1840.30068943
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1445936.58354343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78329702
  PAW double counting   =     35579.38223393   -37084.95677092
  entropy T*S    EENTRO =        -0.04196253
  eigenvalues    EBANDS =     -8583.14498505
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2737.68615016 eV

  energy without entropy =    -2737.64418763  energy(sigma->0) =    -2737.66516889


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




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


     EDDAV:  cpu time   51.4022: real time   51.6457
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   51.4040: real time   51.6475

 eigenvalue-minimisations  : 22416
 total energy-change (2. order) :-0.5900239E+00  (-0.5651150E+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 =      1840.30068943
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1445936.58354343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78329702
  PAW double counting   =     35579.38223393   -37084.95677092
  entropy T*S    EENTRO =        -0.04385060
  eigenvalues    EBANDS =     -8583.73312086
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2738.27617404 eV

  energy without entropy =    -2738.23232343  energy(sigma->0) =    -2738.25424873


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




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


     EDDAV:  cpu time   50.0262: real time   50.1695
       DOS:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   50.0281: real time   50.1713

 eigenvalue-minimisations  : 21856
 total energy-change (2. order) :-0.7239982E-01  (-0.6676434E-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 =      1840.30068943
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1445936.58354343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78329702
  PAW double counting   =     35579.38223393   -37084.95677092
  entropy T*S    EENTRO =        -0.04432304
  eigenvalues    EBANDS =     -8583.80504823
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2738.34857386 eV

  energy without entropy =    -2738.30425081  energy(sigma->0) =    -2738.32641233


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




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


     EDDAV:  cpu time   50.4060: real time   50.5724
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.6247: real time    5.6480
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time   56.0405: real time   56.2303

 eigenvalue-minimisations  : 21856
 total energy-change (2. order) :-0.1950099E-01  (-0.1802030E-01)
 number of electron     502.0000011 magnetization 
 augmentation part       56.1311432 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) = 0.85809E+01    rms(broyden)= 0.85806E+01
  rms(prec ) = 0.86054E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30068943
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1445936.58354343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2553.78329702
  PAW double counting   =     35579.38223393   -37084.95677092
  entropy T*S    EENTRO =        -0.04483085
  eigenvalues    EBANDS =     -8583.82404142
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2738.36807485 eV

  energy without entropy =    -2738.32324400  energy(sigma->0) =    -2738.34565942


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




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


    POTLOK:  cpu time    0.1924: real time    0.2003
    SETDIJ:  cpu time    1.0523: real time    1.0549
     EDDAV:  cpu time   44.5739: real time   44.7020
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.4504: real time    5.4721
    MIXING:  cpu time    0.0160: real time    0.0161
    --------------------------------------------
      LOOP:  cpu time   51.2869: real time   51.4471

 eigenvalue-minimisations  : 18752
 total energy-change (2. order) : 0.2851629E+03  (-0.4411706E+02)
 number of electron     502.0000009 magnetization 
 augmentation part       63.4767838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000443 electrons x Angstroem
 Tr[quadrupol]     -2267.149206

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.016006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41684E+01    rms(broyden)= 0.41680E+01
  rms(prec ) = 0.44021E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0319
  1.0319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30122856
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446100.64948841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2687.24514972
  PAW double counting   =     44382.95514483   -45917.13178490
  entropy T*S    EENTRO =        -0.05354593
  eigenvalues    EBANDS =     -8239.44679392
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2453.20519866 eV

  energy without entropy =    -2453.15165274  energy(sigma->0) =    -2453.17842570


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




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


    POTLOK:  cpu time    0.2024: real time    0.2089
    SETDIJ:  cpu time    1.0404: real time    1.0429
     EDDAV:  cpu time   44.3077: real time   44.4363
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.4972: real time    5.5105
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   51.0512: real time   51.2019

 eigenvalue-minimisations  : 18352
 total energy-change (2. order) :-0.8879561E+01  (-0.1401114E+02)
 number of electron     502.0000009 magnetization 
 augmentation part       59.8410611 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000223 electrons x Angstroem
 Tr[quadrupol]     -2267.168124

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.008074 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32121E+01    rms(broyden)= 0.32120E+01
  rms(prec ) = 0.32234E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0993
  1.4659  0.7327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30916049
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446213.36169157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2674.56416279
  PAW double counting   =     49553.36232113   -51100.95510425
  entropy T*S    EENTRO =        -0.03782511
  eigenvalues    EBANDS =     -8109.54067444
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2462.08475957 eV

  energy without entropy =    -2462.04693446  energy(sigma->0) =    -2462.06584702


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




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


    POTLOK:  cpu time    0.1730: real time    0.1809
    SETDIJ:  cpu time    1.0670: real time    1.0695
     EDDAV:  cpu time   44.6110: real time   44.7286
       DOS:  cpu time    0.0275: real time    0.0276
    CHARGE:  cpu time    5.5262: real time    5.5396
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   51.4063: real time   51.5478

 eigenvalue-minimisations  : 18592
 total energy-change (2. order) : 0.4623582E+01  (-0.2731905E+01)
 number of electron     502.0000009 magnetization 
 augmentation part       60.5355025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000178 electrons x Angstroem
 Tr[quadrupol]     -2267.164154

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.006446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15487E+01    rms(broyden)= 0.15486E+01
  rms(prec ) = 0.15564E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2835
  2.1574  1.0805  0.6126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.31078789
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446173.48305170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2674.42371183
  PAW double counting   =     53696.68986816   -55250.93432032
  entropy T*S    EENTRO =        -0.04110468
  eigenvalues    EBANDS =     -8138.00196009
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2457.46117751 eV

  energy without entropy =    -2457.42007283  energy(sigma->0) =    -2457.44062517


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




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


    POTLOK:  cpu time    0.1642: real time    0.1725
    SETDIJ:  cpu time    1.0480: real time    1.0504
     EDDAV:  cpu time   44.9205: real time   45.0438
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    5.4345: real time    5.4496
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   51.5759: real time   51.7250

 eigenvalue-minimisations  : 18992
 total energy-change (2. order) :-0.8832829E+00  (-0.2432880E+01)
 number of electron     502.0000009 magnetization 
 augmentation part       60.8910501 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000354 electrons x Angstroem
 Tr[quadrupol]     -2267.157586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.012807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85715E+00    rms(broyden)= 0.85709E+00
  rms(prec ) = 0.88580E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1573
  2.3044  1.0683  0.6282  0.6282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30442714
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446173.11032957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2674.13670768
  PAW double counting   =     56683.75317673   -58239.64510689
  entropy T*S    EENTRO =        -0.05676860
  eigenvalues    EBANDS =     -8137.30145834
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2458.34446046 eV

  energy without entropy =    -2458.28769186  energy(sigma->0) =    -2458.31607616


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




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


    POTLOK:  cpu time    0.2056: real time    0.2101
    SETDIJ:  cpu time    1.0562: real time    1.0588
     EDDAV:  cpu time   43.2029: real time   43.3494
       DOS:  cpu time    0.0169: real time    0.0169
    CHARGE:  cpu time    5.4593: real time    5.4730
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   49.9430: real time   50.1103

 eigenvalue-minimisations  : 17664
 total energy-change (2. order) : 0.1719928E+01  (-0.1008443E+01)
 number of electron     502.0000009 magnetization 
 augmentation part       60.3942780 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000363 electrons x Angstroem
 Tr[quadrupol]     -2267.154557

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.013136 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44937E+00    rms(broyden)= 0.44934E+00
  rms(prec ) = 0.46076E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0606
  2.3401  1.0008  0.7284  0.7284  0.5051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.30409848
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446201.61243429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2676.21993335
  PAW double counting   =     57250.79677536   -58805.06417078
  entropy T*S    EENTRO =        -0.05285573
  eigenvalues    EBANDS =     -8110.79077009
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.62453231 eV

  energy without entropy =    -2456.57167658  energy(sigma->0) =    -2456.59810445


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




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


    POTLOK:  cpu time    0.1647: real time    0.1725
    SETDIJ:  cpu time    1.0445: real time    1.0471
     EDDAV:  cpu time   44.6727: real time   44.7873
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.6406: real time    5.6742
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   51.5261: real time   51.6846

 eigenvalue-minimisations  : 18624
 total energy-change (2. order) : 0.1264907E+00  (-0.2352163E+00)
 number of electron     502.0000009 magnetization 
 augmentation part       60.3631746 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000190 electrons x Angstroem
 Tr[quadrupol]     -2267.159382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.006874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32196E+00    rms(broyden)= 0.32196E+00
  rms(prec ) = 0.33649E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0252
  2.3508  0.9848  0.9062  0.9062  0.5016  0.5016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.31035992
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446218.56067714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.03353533
  PAW double counting   =     57425.40543521   -58977.84257885
  entropy T*S    EENTRO =        -0.05022808
  eigenvalues    EBANDS =     -8096.36877940
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.49804163 eV

  energy without entropy =    -2456.44781354  energy(sigma->0) =    -2456.47292758


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




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


    POTLOK:  cpu time    0.1677: real time    0.1756
    SETDIJ:  cpu time    1.0591: real time    1.0618
     EDDAV:  cpu time   45.8821: real time   46.0044
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.4471: real time    5.4609
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   52.5598: real time   52.7065

 eigenvalue-minimisations  : 19536
 total energy-change (2. order) : 0.7433925E-01  (-0.1255769E+00)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2623141 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.000178 electrons x Angstroem
 Tr[quadrupol]     -2267.161625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.006430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21363E+00    rms(broyden)= 0.21362E+00
  rms(prec ) = 0.23108E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0764
  2.1627  1.8596  0.9585  0.9585  0.6099  0.6099  0.3758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.31080435
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446234.50203600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.22537512
  PAW double counting   =     57483.29837004   -59033.56908514
  entropy T*S    EENTRO =        -0.04756818
  eigenvalues    EBANDS =     -8082.71445397
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.42370237 eV

  energy without entropy =    -2456.37613420  energy(sigma->0) =    -2456.39991829


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




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


    POTLOK:  cpu time    0.1698: real time    0.1728
    SETDIJ:  cpu time    1.0616: real time    1.0643
     EDDAV:  cpu time   43.3025: real time   43.4337
       DOS:  cpu time    0.0332: real time    0.0333
    CHARGE:  cpu time    5.4363: real time    5.4498
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   50.0056: real time   50.1561

 eigenvalue-minimisations  : 17792
 total energy-change (2. order) : 0.7739705E-01  (-0.5866057E-01)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2503690 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.000011 electrons x Angstroem
 Tr[quadrupol]     -2267.170802

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000380 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13633E+00    rms(broyden)= 0.13633E+00
  rms(prec ) = 0.15494E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0726
  2.2227  2.2227  0.9513  0.9513  0.7030  0.7030  0.4805  0.3464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.31761408
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446260.80774023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.59372903
  PAW double counting   =     57454.78926072   -59001.32786735
  entropy T*S    EENTRO =        -0.05012590
  eigenvalues    EBANDS =     -8060.43606705
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.34630532 eV

  energy without entropy =    -2456.29617942  energy(sigma->0) =    -2456.32124237


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




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


    POTLOK:  cpu time    0.1742: real time    0.1827
    SETDIJ:  cpu time    1.0396: real time    1.0421
     EDDAV:  cpu time   44.7621: real time   44.9146
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    5.6420: real time    5.6566
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   51.6219: real time   51.7999

 eigenvalue-minimisations  : 18608
 total energy-change (2. order) : 0.5552920E-01  (-0.2205209E-01)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2187625 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.000124 electrons x Angstroem
 Tr[quadrupol]     -2267.177940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.004499 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74679E-01    rms(broyden)= 0.74674E-01
  rms(prec ) = 0.95473E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0396
  2.1982  2.1982  1.0547  1.0547  0.7425  0.7425  0.5922  0.4406  0.3333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.32173297
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446275.72705897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.71575285
  PAW double counting   =     57464.34442070   -59009.49067261
  entropy T*S    EENTRO =        -0.05639998
  eigenvalues    EBANDS =     -8046.97344248
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.29077612 eV

  energy without entropy =    -2456.23437614  energy(sigma->0) =    -2456.26257613


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




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


    POTLOK:  cpu time    0.1768: real time    0.1876
    SETDIJ:  cpu time    1.0562: real time    1.0591
     EDDAV:  cpu time   44.5299: real time   44.6729
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.4145: real time    5.4280
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   51.1817: real time   51.3520

 eigenvalue-minimisations  : 18768
 total energy-change (2. order) : 0.2313282E-01  (-0.9803883E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2207820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.000297 electrons x Angstroem
 Tr[quadrupol]     -2267.185658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.010742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62036E-01    rms(broyden)= 0.62034E-01
  rms(prec ) = 0.89305E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0341
  2.1547  2.1547  1.5217  1.0664  0.7869  0.7869  0.6569  0.5016  0.3878  0.3239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.32797594
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446286.07076204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.80811503
  PAW double counting   =     57478.07753807   -59022.81769240
  entropy T*S    EENTRO =        -0.05466739
  eigenvalues    EBANDS =     -8037.11304191
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.26764330 eV

  energy without entropy =    -2456.21297591  energy(sigma->0) =    -2456.24030961


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




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


    POTLOK:  cpu time    0.1697: real time    0.1759
    SETDIJ:  cpu time    1.0646: real time    1.0674
     EDDAV:  cpu time   42.0728: real time   42.2926
       DOS:  cpu time    0.0202: real time    0.0203
    CHARGE:  cpu time    5.4278: real time    5.4413
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   48.7575: real time   48.9997

 eigenvalue-minimisations  : 16784
 total energy-change (2. order) : 0.2907187E-01  (-0.2966788E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2112408 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.000539 electrons x Angstroem
 Tr[quadrupol]     -2267.196905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.019490 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42332E-01    rms(broyden)= 0.42332E-01
  rms(prec ) = 0.72423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0956
  2.4768  2.4768  1.6374  1.1751  0.8994  0.8994  0.6679  0.6679  0.4692  0.3575
  0.3243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.33672460
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446299.11489303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.87648090
  PAW double counting   =     57480.53423308   -59024.79987742
  entropy T*S    EENTRO =        -0.05629969
  eigenvalues    EBANDS =     -8024.58983127
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.23857143 eV

  energy without entropy =    -2456.18227175  energy(sigma->0) =    -2456.21042159


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




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


    POTLOK:  cpu time    0.1644: real time    0.1739
    SETDIJ:  cpu time    1.0418: real time    1.0444
     EDDAV:  cpu time   39.0909: real time   39.1977
       DOS:  cpu time    0.0098: real time    0.0098
    CHARGE:  cpu time    5.5964: real time    5.6291
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   45.9056: real time   46.0574

 eigenvalue-minimisations  : 15296
 total energy-change (2. order) : 0.4188502E-01  (-0.2313192E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2181577 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.000994 electrons x Angstroem
 Tr[quadrupol]     -2267.221956

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.035942 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39063E-01    rms(broyden)= 0.39062E-01
  rms(prec ) = 0.66942E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1158
  2.8857  2.2109  2.2109  1.1337  0.9491  0.9491  0.7160  0.7160  0.4897  0.4524
  0.3550  0.3215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.35317625
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446322.55506659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2677.96940382
  PAW double counting   =     57477.98685271   -59021.48433509
  entropy T*S    EENTRO =        -0.05845191
  eigenvalues    EBANDS =     -8001.98315700
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.19668641 eV

  energy without entropy =    -2456.13823451  energy(sigma->0) =    -2456.16746046


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




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


    POTLOK:  cpu time    0.1642: real time    0.1714
    SETDIJ:  cpu time    1.0528: real time    1.0554
     EDDAV:  cpu time   42.1343: real time   42.2466
       DOS:  cpu time    0.0181: real time    0.0182
    CHARGE:  cpu time    5.4185: real time    5.4323
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   48.7903: real time   48.9261

 eigenvalue-minimisations  : 17264
 total energy-change (2. order) : 0.3466159E-01  (-0.2070958E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1907027 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.001516 electrons x Angstroem
 Tr[quadrupol]     -2267.253290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.054808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28991E-01    rms(broyden)= 0.28990E-01
  rms(prec ) = 0.58185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1003
  3.2363  2.1490  2.1490  1.2904  0.8647  0.8647  0.7482  0.6868  0.6868  0.5200
  0.4375  0.3529  0.3183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.37204183
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446344.64271041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.02785493
  PAW double counting   =     57493.50067853   -59036.68166318
  entropy T*S    EENTRO =        -0.05623642
  eigenvalues    EBANDS =     -7980.25688149
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.16202482 eV

  energy without entropy =    -2456.10578840  energy(sigma->0) =    -2456.13390661


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




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


    POTLOK:  cpu time    0.1648: real time    0.1731
    SETDIJ:  cpu time    1.0438: real time    1.0466
     EDDAV:  cpu time   39.3551: real time   39.4738
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.4501: real time    5.4638
    MIXING:  cpu time    0.0119: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time   46.0276: real time   46.1711

 eigenvalue-minimisations  : 15440
 total energy-change (2. order) : 0.2861834E-01  (-0.1070531E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1950991 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.002077 electrons x Angstroem
 Tr[quadrupol]     -2267.291560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.075068 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25609E-01    rms(broyden)= 0.25609E-01
  rms(prec ) = 0.54070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1302
  3.5876  2.1254  2.1254  1.6100  0.8196  0.8196  0.9110  0.9110  0.6807  0.6807
  0.4788  0.4008  0.3534  0.3188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.39230171
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446364.24167061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.08287825
  PAW double counting   =     57495.48692428   -59038.50490788
  entropy T*S    EENTRO =        -0.05801748
  eigenvalues    EBANDS =     -7960.86580614
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.13340648 eV

  energy without entropy =    -2456.07538900  energy(sigma->0) =    -2456.10439774


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




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


    POTLOK:  cpu time    0.1658: real time    0.1744
    SETDIJ:  cpu time    1.0753: real time    1.0779
     EDDAV:  cpu time   38.6700: real time   38.7809
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.5893: real time    5.6032
    MIXING:  cpu time    0.0180: real time    0.0180
    --------------------------------------------
      LOOP:  cpu time   45.5204: real time   45.6563

 eigenvalue-minimisations  : 14992
 total energy-change (2. order) : 0.3631038E-01  (-0.1561946E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1914020 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.003064 electrons x Angstroem
 Tr[quadrupol]     -2267.367095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.110739 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25661E-01    rms(broyden)= 0.25660E-01
  rms(prec ) = 0.48217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2139
  4.4707  2.3197  2.3197  1.8847  1.0114  1.0114  0.8940  0.8940  0.7047  0.7047
  0.4953  0.4396  0.3883  0.3516  0.3186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.42797297
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446394.22762444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.10319205
  PAW double counting   =     57497.31515456   -59040.25549997
  entropy T*S    EENTRO =        -0.05809723
  eigenvalues    EBANDS =     -7930.97708545
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.09709610 eV

  energy without entropy =    -2456.03899887  energy(sigma->0) =    -2456.06804749


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




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


    POTLOK:  cpu time    0.1715: real time    0.1774
    SETDIJ:  cpu time    1.0423: real time    1.0449
     EDDAV:  cpu time   39.6270: real time   39.7607
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.4324: real time    5.4462
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   46.2777: real time   46.4335

 eigenvalue-minimisations  : 15696
 total energy-change (2. order) : 0.5200028E-01  (-0.4139217E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1817058 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.004942 electrons x Angstroem
 Tr[quadrupol]     -2267.527831

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction          0.178636 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30683E-01    rms(broyden)= 0.30681E-01
  rms(prec ) = 0.50649E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2742
  5.4720  2.3148  2.3148  2.3250  1.0715  1.0715  0.9024  0.9024  0.7798  0.6581
  0.6581  0.4856  0.4212  0.3195  0.3546  0.3367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.49586844
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446446.54840067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.12983316
  PAW double counting   =     57496.18029592   -59039.14478546
  entropy T*S    EENTRO =        -0.05764076
  eigenvalues    EBANDS =     -7878.67515785
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.04509582 eV

  energy without entropy =    -2455.98745507  energy(sigma->0) =    -2456.01627544


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




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


    POTLOK:  cpu time    0.1640: real time    0.1720
    SETDIJ:  cpu time    1.0450: real time    1.0476
     EDDAV:  cpu time   42.0241: real time   42.1377
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    5.4311: real time    5.4537
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   48.6689: real time   48.8156

 eigenvalue-minimisations  : 17056
 total energy-change (2. order) : 0.2473866E-01  (-0.1723205E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1873422 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.005998 electrons x Angstroem
 Tr[quadrupol]     -2267.635643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.216776 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24602E-01    rms(broyden)= 0.24601E-01
  rms(prec ) = 0.40394E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2445
  5.1852  2.5981  2.2000  2.2000  1.2959  1.0994  1.0994  0.8714  0.8714  0.6894
  0.6894  0.5025  0.4638  0.4055  0.3535  0.3199  0.3122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.53400750
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446473.61925581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.14142024
  PAW double counting   =     57489.56495590   -59032.57084913
  entropy T*S    EENTRO =        -0.05875323
  eigenvalues    EBANDS =     -7851.58677402
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.02035716 eV

  energy without entropy =    -2455.96160394  energy(sigma->0) =    -2455.99098055


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




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


    POTLOK:  cpu time    0.1901: real time    0.2371
    SETDIJ:  cpu time    1.0565: real time    1.0590
     EDDAV:  cpu time   39.7901: real time   39.8916
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    5.6065: real time    5.6223
    MIXING:  cpu time    0.0196: real time    0.0196
    --------------------------------------------
      LOOP:  cpu time   46.6646: real time   46.8314

 eigenvalue-minimisations  : 15712
 total energy-change (2. order) : 0.3594950E-02  (-0.4078654E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1825584 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.006420 electrons x Angstroem
 Tr[quadrupol]     -2267.720885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.232055 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19885E-01    rms(broyden)= 0.19885E-01
  rms(prec ) = 0.39208E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3213
  6.1982  2.8717  2.3489  2.3489  1.7221  1.0858  1.0858  0.8596  0.8596  0.6586
  0.6586  0.5964  0.5964  0.4836  0.4167  0.3534  0.3188  0.3208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.54928644
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446480.98481186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.13208406
  PAW double counting   =     57482.95961957   -59026.14047566
  entropy T*S    EENTRO =        -0.05808261
  eigenvalues    EBANDS =     -7844.04927355
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2456.01676221 eV

  energy without entropy =    -2455.95867961  energy(sigma->0) =    -2455.98772091


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




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


    POTLOK:  cpu time    0.1747: real time    0.1782
    SETDIJ:  cpu time    1.0474: real time    1.0499
     EDDAV:  cpu time   37.5506: real time   37.6585
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    5.4392: real time    5.4529
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   44.2168: real time   44.3444

 eigenvalue-minimisations  : 14480
 total energy-change (2. order) : 0.3219279E-01  (-0.1333414E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1880094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.008111 electrons x Angstroem
 Tr[quadrupol]     -2267.992467

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.293148 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22693E-01    rms(broyden)= 0.22691E-01
  rms(prec ) = 0.34599E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3919
  7.6895  3.0661  2.4150  2.4150  1.7939  1.2120  0.9095  0.9095  0.8845  0.8845
  0.7185  0.7185  0.5007  0.5007  0.4358  0.4027  0.3526  0.3199  0.3168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.61037780
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446523.19806495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.15288683
  PAW double counting   =     57479.42778503   -59022.76610714
  entropy T*S    EENTRO =        -0.05866416
  eigenvalues    EBANDS =     -7801.72767423
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.98456943 eV

  energy without entropy =    -2455.92590527  energy(sigma->0) =    -2455.95523735


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




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


    POTLOK:  cpu time    0.1889: real time    0.1948
    SETDIJ:  cpu time    1.0585: real time    1.0614
     EDDAV:  cpu time   42.7881: real time   42.9237
       DOS:  cpu time    0.0228: real time    0.0228
    CHARGE:  cpu time    5.4125: real time    5.4260
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   49.4740: real time   49.6319

 eigenvalue-minimisations  : 17488
 total energy-change (2. order) : 0.1973656E-01  (-0.7211756E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1851132 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.009307 electrons x Angstroem
 Tr[quadrupol]     -2268.288773

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.336402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18003E-01    rms(broyden)= 0.18002E-01
  rms(prec ) = 0.32542E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3946
  8.2400  3.1576  2.3647  2.3647  1.9863  1.2599  0.9549  0.9549  0.9068  0.9068
  0.7241  0.7241  0.5096  0.5096  0.4643  0.4643  0.4094  0.3534  0.3196  0.3174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.65363012
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446556.36999502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.15310215
  PAW double counting   =     57480.87789825   -59024.30653154
  entropy T*S    EENTRO =        -0.05849781
  eigenvalues    EBANDS =     -7768.48933041
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.96483287 eV

  energy without entropy =    -2455.90633506  energy(sigma->0) =    -2455.93558396


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




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


    POTLOK:  cpu time    0.1660: real time    0.1741
    SETDIJ:  cpu time    1.0491: real time    1.0517
     EDDAV:  cpu time   43.3693: real time   43.4926
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    5.5952: real time    5.6091
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time   50.1890: real time   50.3369

 eigenvalue-minimisations  : 17856
 total energy-change (2. order) : 0.1122195E-01  (-0.2759409E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1814540 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.009845 electrons x Angstroem
 Tr[quadrupol]     -2268.526420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.355818 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17254E-01    rms(broyden)= 0.17253E-01
  rms(prec ) = 0.28963E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4801
  9.9864  3.2199  2.4902  2.4902  1.7482  1.7482  1.0592  0.9749  0.9749  0.8108
  0.8108  0.7021  0.7021  0.5489  0.5489  0.4750  0.4269  0.3760  0.3527  0.3197
  0.3166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.67304468
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446578.33137987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.16652324
  PAW double counting   =     57484.28877828   -59027.77551976
  entropy T*S    EENTRO =        -0.05793326
  eigenvalues    EBANDS =     -7746.49201564
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.95361093 eV

  energy without entropy =    -2455.89567767  energy(sigma->0) =    -2455.92464430


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




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


    POTLOK:  cpu time    0.2089: real time    0.2171
    SETDIJ:  cpu time    1.0442: real time    1.0469
     EDDAV:  cpu time   39.8417: real time   39.9508
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    5.4694: real time    5.4834
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   46.5703: real time   46.7042

 eigenvalue-minimisations  : 15904
 total energy-change (2. order) : 0.2170448E-01  (-0.5046561E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1851887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.010182 electrons x Angstroem
 Tr[quadrupol]     -2269.204779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.368006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17335E-01    rms(broyden)= 0.17334E-01
  rms(prec ) = 0.28148E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5186
 11.1569  3.2426  2.5619  2.5619  1.9217  1.9217  1.0308  0.9834  0.9834  0.8879
  0.8879  0.7142  0.7142  0.6157  0.5287  0.4986  0.4354  0.4039  0.3201  0.3167
  0.3528  0.3681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.68523261
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446627.36457208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.20512892
  PAW double counting   =     57480.71853046   -59024.22889389
  entropy T*S    EENTRO =        -0.05841230
  eigenvalues    EBANDS =     -7697.46381157
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.93190645 eV

  energy without entropy =    -2455.87349415  energy(sigma->0) =    -2455.90270030


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




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


    POTLOK:  cpu time    0.1958: real time    0.2041
    SETDIJ:  cpu time    1.0417: real time    1.0445
     EDDAV:  cpu time   43.5115: real time   43.6346
       DOS:  cpu time    0.0231: real time    0.0231
    CHARGE:  cpu time    5.4611: real time    5.4754
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   50.2366: real time   50.3852

 eigenvalue-minimisations  : 17936
 total energy-change (2. order) : 0.8391515E-02  (-0.2437155E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1799875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.009671 electrons x Angstroem
 Tr[quadrupol]     -2269.589139

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.349538 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12927E-01    rms(broyden)= 0.12927E-01
  rms(prec ) = 0.23356E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5310
 12.0039  3.1646  2.6668  2.6668  2.0205  2.0205  1.0081  1.0081  0.9239  0.9239
  0.9491  0.7021  0.7021  0.7182  0.5465  0.5465  0.4675  0.4349  0.4060  0.3197
  0.3165  0.3532  0.3432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.66676544
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446650.44329340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.20298928
  PAW double counting   =     57479.76632237   -59023.27860115
  entropy T*S    EENTRO =        -0.05801490
  eigenvalues    EBANDS =     -7674.35457398
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.92351494 eV

  energy without entropy =    -2455.86550004  energy(sigma->0) =    -2455.89450749


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




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


    POTLOK:  cpu time    0.1779: real time    0.1868
    SETDIJ:  cpu time    1.0433: real time    1.0459
     EDDAV:  cpu time   41.9619: real time   42.0917
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    5.5564: real time    5.5703
    MIXING:  cpu time    0.0098: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time   48.7514: real time   48.9066

 eigenvalue-minimisations  : 16960
 total energy-change (2. order) : 0.7880737E-02  (-0.1253222E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1747661 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.008199 electrons x Angstroem
 Tr[quadrupol]     -2270.065373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.296342 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12049E-01    rms(broyden)= 0.12048E-01
  rms(prec ) = 0.22476E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6090
 13.4145  3.2156  3.2156  2.5777  2.1181  2.1181  1.2174  1.2174  1.0640  0.9087
  0.9087  0.8070  0.8070  0.6864  0.6864  0.5171  0.5171  0.4737  0.4248  0.3853
  0.3169  0.3197  0.3516  0.3465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.61357128
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446672.14935741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.20535403
  PAW double counting   =     57479.79474421   -59023.30969763
  entropy T*S    EENTRO =        -0.05722569
  eigenvalues    EBANDS =     -7652.58791437
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.91563420 eV

  energy without entropy =    -2455.85840851  energy(sigma->0) =    -2455.88702135


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




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


    POTLOK:  cpu time    0.1988: real time    0.2069
    SETDIJ:  cpu time    1.0461: real time    1.0490
     EDDAV:  cpu time   41.0310: real time   41.1513
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    5.4499: real time    5.4634
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   47.7325: real time   47.8771

 eigenvalue-minimisations  : 16576
 total energy-change (2. order) : 0.9944698E-02  (-0.1437572E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1721266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.004364 electrons x Angstroem
 Tr[quadrupol]     -2270.821435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.157724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10975E-01    rms(broyden)= 0.10975E-01
  rms(prec ) = 0.21592E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6339
 14.3986  3.1576  3.1576  2.8237  2.2356  2.2356  1.2959  1.2959  1.0488  0.9415
  0.9415  0.7958  0.7958  0.6929  0.6929  0.6919  0.5165  0.5165  0.4709  0.4232
  0.3859  0.3168  0.3196  0.3518  0.3458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.47495651
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446698.97428536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.21599761
  PAW double counting   =     57476.64144928   -59020.10215848
  entropy T*S    EENTRO =        -0.05720864
  eigenvalues    EBANDS =     -7625.67933181
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.90568950 eV

  energy without entropy =    -2455.84848086  energy(sigma->0) =    -2455.87708518


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




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


    POTLOK:  cpu time    0.1710: real time    0.1741
    SETDIJ:  cpu time    1.0709: real time    1.0737
     EDDAV:  cpu time   36.4980: real time   36.6087
       DOS:  cpu time    0.0327: real time    0.0328
    CHARGE:  cpu time    5.4806: real time    5.4944
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   43.2568: real time   43.3873

 eigenvalue-minimisations  : 13712
 total energy-change (2. order) : 0.3491929E-02  (-0.5217374E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1700685 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.001035 electrons x Angstroem
 Tr[quadrupol]     -2271.199343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.037396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10621E-01    rms(broyden)= 0.10621E-01
  rms(prec ) = 0.21834E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6352
 14.8141  3.1885  3.1885  2.8090  2.3800  2.3800  1.3830  1.3830  0.9584  0.9584
  0.9814  0.7970  0.7970  0.7449  0.7449  0.6811  0.6811  0.5168  0.5168  0.4675
  0.4237  0.3845  0.3169  0.3196  0.3506  0.3483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.35462962
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446706.64122207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.21130534
  PAW double counting   =     57473.17894766   -59016.63316954
  entropy T*S    EENTRO =        -0.05712974
  eigenvalues    EBANDS =     -7617.89045025
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.90219757 eV

  energy without entropy =    -2455.84506783  energy(sigma->0) =    -2455.87363270


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




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


    POTLOK:  cpu time    0.1672: real time    0.1752
    SETDIJ:  cpu time    1.0436: real time    1.0464
     EDDAV:  cpu time   34.1484: real time   34.2425
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.5771: real time    5.5912
    MIXING:  cpu time    0.0038: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   40.9420: real time   41.0612

 eigenvalue-minimisations  : 12224
 total energy-change (2. order) : 0.1514876E-02  (-0.2850533E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1690525 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.001516 electrons x Angstroem
 Tr[quadrupol]     -2271.421065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.054804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10599E-01    rms(broyden)= 0.10599E-01
  rms(prec ) = 0.22036E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7306
 15.9696  3.8281  3.8281  2.7672  2.5960  2.5960  1.4968  1.4968  1.0748  1.0748
  1.0115  0.8802  0.8802  0.8154  0.8154  0.6879  0.6879  0.5835  0.5125  0.5125
  0.4695  0.4224  0.3835  0.3169  0.3196  0.3510  0.3475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.26243024
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446708.74248680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.20912890
  PAW double counting   =     57472.16148337   -59015.59349860
  entropy T*S    EENTRO =        -0.05710156
  eigenvalues    EBANDS =     -7615.71552963
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.90068269 eV

  energy without entropy =    -2455.84358114  energy(sigma->0) =    -2455.87213191


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




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


    POTLOK:  cpu time    0.1760: real time    0.1792
    SETDIJ:  cpu time    1.0454: real time    1.0480
     EDDAV:  cpu time   32.9860: real time   33.0909
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.4484: real time    5.4621
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   39.6612: real time   39.7856

 eigenvalue-minimisations  : 11568
 total energy-change (2. order) : 0.1473140E-02  (-0.1108731E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1691915 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.003013 electrons x Angstroem
 Tr[quadrupol]     -2271.557463

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.108910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10435E-01    rms(broyden)= 0.10435E-01
  rms(prec ) = 0.22088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8234
 16.9998  4.8648  4.8648  2.9062  2.5513  2.5513  1.5473  1.5473  1.2128  1.2128
  1.0319  0.9044  0.9044  0.8481  0.8481  0.7394  0.6993  0.6993  0.5165  0.5165
  0.4827  0.4645  0.4227  0.3837  0.3169  0.3196  0.3510  0.3476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.20832318
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446710.73195373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.20847264
  PAW double counting   =     57472.08605823   -59015.51422884
  entropy T*S    EENTRO =        -0.05704681
  eigenvalues    EBANDS =     -7613.67372561
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.89920955 eV

  energy without entropy =    -2455.84216275  energy(sigma->0) =    -2455.87068615


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




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


    POTLOK:  cpu time    0.1752: real time    0.1761
    SETDIJ:  cpu time    1.0728: real time    1.0754
     EDDAV:  cpu time   30.7825: real time   30.8703
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.4950: real time    5.5092
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   37.5312: real time   37.6366

 eigenvalue-minimisations  : 10064
 total energy-change (2. order) :-0.2892081E-03  (-0.3742119E-05)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1695509 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.002395 electrons x Angstroem
 Tr[quadrupol]     -2271.504477

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.086572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10411E-01    rms(broyden)= 0.10411E-01
  rms(prec ) = 0.22098E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8070
 17.5183  4.9640  4.9640  3.0615  2.5925  2.5925  1.6471  1.6471  1.1855  1.1855
  1.0575  0.9089  0.9089  0.8490  0.8490  0.6975  0.6975  0.7134  0.5175  0.5175
  0.4704  0.4233  0.3946  0.3168  0.3196  0.3666  0.3502  0.3502  0.3370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.23066184
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446709.64262736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.20796336
  PAW double counting   =     57472.21906939   -59015.64792276
  entropy T*S    EENTRO =        -0.05699483
  eigenvalues    EBANDS =     -7614.78453980
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.89949876 eV

  energy without entropy =    -2455.84250393  energy(sigma->0) =    -2455.87100135


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




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


    POTLOK:  cpu time    0.1653: real time    0.1728
    SETDIJ:  cpu time    1.0436: real time    1.0463
     EDDAV:  cpu time   34.9161: real time   35.0120
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.6132: real time    5.6275
    MIXING:  cpu time    0.0105: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time   41.7507: real time   41.8710

 eigenvalue-minimisations  : 12736
 total energy-change (2. order) : 0.9573460E-03  (-0.3320803E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1696473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.006933 electrons x Angstroem
 Tr[quadrupol]     -2271.730714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.250566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10521E-01    rms(broyden)= 0.10521E-01
  rms(prec ) = 0.22634E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0064
 18.4586  9.2834  5.5912  2.9080  2.6445  2.6445  1.9445  1.9445  1.1787  1.1787
  0.9541  0.9541  0.9455  0.8059  0.8059  0.8353  0.8353  0.7407  0.6893  0.6893
  0.5140  0.5140  0.5239  0.4673  0.4229  0.3840  0.3169  0.3196  0.3511  0.3475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.06666413
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446706.90309418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.19991899
  PAW double counting   =     57473.07174923   -59016.52220442
  entropy T*S    EENTRO =        -0.05680712
  eigenvalues    EBANDS =     -7617.32965944
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.89854142 eV

  energy without entropy =    -2455.84173429  energy(sigma->0) =    -2455.87013785


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




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


    POTLOK:  cpu time    0.1747: real time    0.1801
    SETDIJ:  cpu time    1.0553: real time    1.0579
     EDDAV:  cpu time   32.8786: real time   32.9716
       DOS:  cpu time    0.0331: real time    0.0331
    CHARGE:  cpu time    5.3951: real time    5.4088
    MIXING:  cpu time    0.0039: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   39.5407: real time   39.6555

 eigenvalue-minimisations  : 11552
 total energy-change (2. order) :-0.1495524E-02  (-0.1370180E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1697275 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.001441 electrons x Angstroem
 Tr[quadrupol]     -2271.425489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.052096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10768E-01    rms(broyden)= 0.10768E-01
  rms(prec ) = 0.22943E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0618
 20.9015  9.7899  5.1386  2.9964  2.7583  2.7583  1.9982  1.9982  1.1697  1.1697
  0.9313  0.9313  0.9151  0.9151  0.9253  0.9253  0.8144  0.8144  0.6950  0.6950
  0.5229  0.5229  0.5347  0.4877  0.4629  0.4231  0.3841  0.3169  0.3196  0.3511
  0.3474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.26513772
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446705.76524391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.20211506
  PAW double counting   =     57473.01425385   -59016.47865812
  entropy T*S    EENTRO =        -0.05674411
  eigenvalues    EBANDS =     -7618.65578882
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.90003694 eV

  energy without entropy =    -2455.84329283  energy(sigma->0) =    -2455.87166488


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




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


    POTLOK:  cpu time    0.1671: real time    0.1728
    SETDIJ:  cpu time    1.0496: real time    1.0654
     EDDAV:  cpu time   36.6202: real time   36.7399
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.4881: real time    5.5019
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   43.3313: real time   43.4864

 eigenvalue-minimisations  : 13712
 total energy-change (2. order) : 0.1148476E-01  (-0.5729746E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1588699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.032916 electrons x Angstroem
 Tr[quadrupol]     -2273.480096

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000080 eV
 added-field ion interaction         -1.189686 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16371E-01    rms(broyden)= 0.16371E-01
  rms(prec ) = 0.27858E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0916
 20.6493 12.3118  5.3141  3.1354  2.6681  2.6681  2.0034  2.0034  1.2152  1.2152
  0.9779  0.9779  0.9070  0.9070  0.9349  0.9349  0.8251  0.8251  0.7010  0.7010
  0.5135  0.5135  0.5223  0.4484  0.4484  0.4682  0.3169  0.3196  0.3511  0.3475
  0.3840  0.4228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1839.12746802
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446729.05837230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.19383412
  PAW double counting   =     57472.31215018   -59015.79637136
  entropy T*S    EENTRO =        -0.05727247
  eigenvalues    EBANDS =     -7594.18487977
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.88855218 eV

  energy without entropy =    -2455.83127971  energy(sigma->0) =    -2455.85991595


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




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


    POTLOK:  cpu time    0.1666: real time    0.1744
    SETDIJ:  cpu time    1.0431: real time    1.0457
     EDDAV:  cpu time   35.6712: real time   35.7677
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.6189: real time    5.6330
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   42.5056: real time   42.6266

 eigenvalue-minimisations  : 13152
 total energy-change (2. order) : 0.1818268E-02  (-0.3315827E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1608133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.037338 electrons x Angstroem
 Tr[quadrupol]     -2273.700665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000103 eV
 added-field ion interaction         -1.349515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15556E-01    rms(broyden)= 0.15556E-01
  rms(prec ) = 0.27254E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0574
 20.4699 12.6225  5.3458  3.1874  2.7178  2.7178  2.0358  2.0358  1.2305  1.2305
  1.0203  1.0203  0.9515  0.9515  0.8720  0.8720  0.8100  0.8100  0.7000  0.7000
  0.5040  0.5040  0.5157  0.5157  0.5147  0.4692  0.3169  0.3196  0.3511  0.3474
  0.3840  0.4248  0.4248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1838.96761556
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446728.26627005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.19683005
  PAW double counting   =     57471.96137566   -59015.44228123
  entropy T*S    EENTRO =        -0.05705747
  eigenvalues    EBANDS =     -7594.82183783
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.88673391 eV

  energy without entropy =    -2455.82967645  energy(sigma->0) =    -2455.85820518


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




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


    POTLOK:  cpu time    0.1658: real time    0.1715
    SETDIJ:  cpu time    1.0700: real time    1.0726
     EDDAV:  cpu time   36.3050: real time   36.4071
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.5027: real time    5.5167
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   43.0501: real time   43.1745

 eigenvalue-minimisations  : 13664
 total energy-change (2. order) : 0.7079633E-02  (-0.3940717E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1529253 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.060184 electrons x Angstroem
 Tr[quadrupol]     -2275.124735

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000268 eV
 added-field ion interaction         -2.175271 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20841E-01    rms(broyden)= 0.20840E-01
  rms(prec ) = 0.30645E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0156
 20.4935 12.6483  5.4190  3.1730  2.7129  2.7129  2.0404  2.0404  1.2193  1.2193
  0.9876  0.9876  0.9476  0.9476  0.8767  0.8767  0.7974  0.7974  0.6561  0.6561
  0.6969  0.6969  0.5386  0.5186  0.5186  0.4732  0.4445  0.4234  0.3842  0.3169
  0.3196  0.3511  0.3474  0.2921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1838.14169477
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446744.90212579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.20008402
  PAW double counting   =     57469.95006477   -59013.42691874
  entropy T*S    EENTRO =        -0.05819039
  eigenvalues    EBANDS =     -7577.35915432
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.87965428 eV

  energy without entropy =    -2455.82146390  energy(sigma->0) =    -2455.85055909


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




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


    POTLOK:  cpu time    0.1701: real time    0.1774
    SETDIJ:  cpu time    1.0449: real time    1.0475
     EDDAV:  cpu time   39.8679: real time   39.9796
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    5.5082: real time    5.5221
    MIXING:  cpu time    0.0279: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time   46.6209: real time   46.7563

 eigenvalue-minimisations  : 15664
 total energy-change (2. order) : 0.1122733E-01  (-0.1040224E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1399394 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.110031 electrons x Angstroem
 Tr[quadrupol]     -2278.184197

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000897 eV
 added-field ion interaction         -3.976887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33893E-01    rms(broyden)= 0.33893E-01
  rms(prec ) = 0.42355E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0590
 20.5222 12.9913  5.2676  2.9782  2.6457  2.6457  2.0659  2.0659  2.0065  2.0065
  1.2356  1.2356  0.9521  0.9521  0.9684  0.9684  0.9044  0.9044  0.8211  0.8211
  0.6979  0.6979  0.6734  0.5525  0.5198  0.5198  0.4745  0.3169  0.3196  0.4290
  0.4259  0.3510  0.3475  0.3828  0.3963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1836.33945079
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446774.60186961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.20549808
  PAW double counting   =     57467.71803115   -59011.18607718
  entropy T*S    EENTRO =        -0.05931291
  eigenvalues    EBANDS =     -7545.85903865
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.86842695 eV

  energy without entropy =    -2455.80911404  energy(sigma->0) =    -2455.83877049


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




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


    POTLOK:  cpu time    0.2145: real time    0.2224
    SETDIJ:  cpu time    1.0378: real time    1.0404
     EDDAV:  cpu time   38.2504: real time   38.3707
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.5813: real time    5.5954
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   45.0907: real time   45.2357

 eigenvalue-minimisations  : 14656
 total energy-change (2. order) : 0.5306658E-02  (-0.9908404E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1285802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.147700 electrons x Angstroem
 Tr[quadrupol]     -2280.775880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001615 eV
 added-field ion interaction         -5.338402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45590E-01    rms(broyden)= 0.45589E-01
  rms(prec ) = 0.54708E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0563
 19.6517 13.5267  5.6153  2.8393  2.8393  3.0206  2.5336  2.5336  1.9686  1.9686
  1.2291  1.2291  0.9878  0.9878  0.9611  0.9611  0.8958  0.8958  0.8140  0.8140
  0.7068  0.7068  0.6568  0.6568  0.5500  0.5213  0.5213  0.4767  0.4493  0.4233
  0.3169  0.3196  0.3846  0.3510  0.3476  0.3650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1834.97721678
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446799.89996906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.18516876
  PAW double counting   =     57468.45262342   -59011.88023127
  entropy T*S    EENTRO =        -0.05915503
  eigenvalues    EBANDS =     -7519.21366528
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.86312029 eV

  energy without entropy =    -2455.80396527  energy(sigma->0) =    -2455.83354278


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




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


    POTLOK:  cpu time    0.1655: real time    0.1742
    SETDIJ:  cpu time    1.0437: real time    1.0463
     EDDAV:  cpu time   38.4194: real time   38.5192
       DOS:  cpu time    0.0351: real time    0.0352
    CHARGE:  cpu time    5.4249: real time    5.4384
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   45.0936: real time   45.2183

 eigenvalue-minimisations  : 14960
 total energy-change (2. order) : 0.1269460E-03  (-0.1282082E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1292373 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.206447 electrons x Angstroem
 Tr[quadrupol]     -2284.402857

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003156 eV
 added-field ion interaction         -7.461707 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49215E-01    rms(broyden)= 0.49215E-01
  rms(prec ) = 0.57987E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0477
 16.4107 16.4107  5.3053  3.2928  3.2928  3.3548  2.5304  2.5304  1.9977  1.9977
  1.2320  1.2320  1.0967  1.0967  1.0036  1.0036  0.8849  0.8849  0.7858  0.7858
  0.7971  0.7971  0.6887  0.6887  0.6452  0.5452  0.5194  0.5194  0.4746  0.4340
  0.4242  0.3169  0.3196  0.3510  0.3475  0.3878  0.3802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1832.85237117
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446817.04255186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.15339732
  PAW double counting   =     57465.38260087   -59008.78984065
  entropy T*S    EENTRO =        -0.06039503
  eigenvalues    EBANDS =     -7499.93346655
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.86299335 eV

  energy without entropy =    -2455.80259831  energy(sigma->0) =    -2455.83279583


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




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


    POTLOK:  cpu time    0.1701: real time    0.1741
    SETDIJ:  cpu time    1.0732: real time    1.0758
     EDDAV:  cpu time   39.9500: real time   40.0664
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.5046: real time    5.5187
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   46.7050: real time   46.8423

 eigenvalue-minimisations  : 15824
 total energy-change (2. order) :-0.4406509E-02  (-0.1313480E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1282460 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.219819 electrons x Angstroem
 Tr[quadrupol]     -2285.433715

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003578 eV
 added-field ion interaction         -7.945023 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46984E-01    rms(broyden)= 0.46984E-01
  rms(prec ) = 0.55939E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0133
 18.0166 14.9055  5.6765  3.3444  3.1231  3.1231  2.4767  2.4767  1.9863  1.9863
  0.6573  1.2248  1.2248  1.1015  1.1015  1.0271  1.0271  0.8817  0.8817  0.8100
  0.8100  0.7978  0.7978  0.6871  0.6871  0.6504  0.5457  0.5198  0.5198  0.4750
  0.4379  0.4238  0.3169  0.3196  0.3510  0.3475  0.3863  0.3780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1832.36863301
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446814.61390107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.11081793
  PAW double counting   =     57463.43427147   -59006.88193706
  entropy T*S    EENTRO =        -0.06067669
  eigenvalues    EBANDS =     -7501.79949884
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.86739985 eV

  energy without entropy =    -2455.80672317  energy(sigma->0) =    -2455.83706151


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




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


    POTLOK:  cpu time    0.1688: real time    0.1765
    SETDIJ:  cpu time    1.0730: real time    1.0760
     EDDAV:  cpu time   36.8092: real time   36.9160
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.7218: real time    5.7363
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   43.7797: real time   43.9117

 eigenvalue-minimisations  : 13840
 total energy-change (2. order) : 0.1237239E-02  (-0.3842776E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1257877 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.229607 electrons x Angstroem
 Tr[quadrupol]     -2285.951248

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003904 eV
 added-field ion interaction         -8.298771 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50155E-01    rms(broyden)= 0.50155E-01
  rms(prec ) = 0.59784E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9676
 18.2244 14.7406  5.6719  3.3403  3.1161  3.1161  2.4845  2.4845  1.9816  1.9816
  0.7783  1.2281  1.2281  1.1038  1.1038  1.0265  1.0265  0.8813  0.8813  0.8115
  0.8115  0.7979  0.7979  0.6872  0.6872  0.6504  0.0741  0.5197  0.5197  0.5455
  0.4750  0.4375  0.4238  0.3169  0.3196  0.3510  0.3475  0.3864  0.3783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1832.01455965
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446824.57564690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.12688098
  PAW double counting   =     57464.17183313   -59007.62879331
  entropy T*S    EENTRO =        -0.06067442
  eigenvalues    EBANDS =     -7491.48921313
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.86616262 eV

  energy without entropy =    -2455.80548819  energy(sigma->0) =    -2455.83582540


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




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


    POTLOK:  cpu time    0.1797: real time    0.1885
    SETDIJ:  cpu time    1.0633: real time    1.0659
     EDDAV:  cpu time   37.7112: real time   37.8270
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.4386: real time    5.4524
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time   44.4216: real time   44.5627

 eigenvalue-minimisations  : 14480
 total energy-change (2. order) :-0.1750060E-02  (-0.1063371E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1246754 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.230034 electrons x Angstroem
 Tr[quadrupol]     -2286.010185

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003919 eV
 added-field ion interaction         -8.314221 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52071E-01    rms(broyden)= 0.52071E-01
  rms(prec ) = 0.61875E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9893
 19.1295 14.2519  4.8329  3.3861  3.3861  3.3313  2.2363  2.4516  2.4516  2.0394
  2.0394  1.2380  1.2380  1.0963  1.0963  1.0021  1.0021  0.8914  0.8914  0.8272
  0.8272  0.7863  0.7863  0.6877  0.6877  0.6448  0.6448  0.6635  0.5478  0.5202
  0.5202  0.4754  0.4405  0.4236  0.3169  0.3196  0.3510  0.3475  0.3857  0.3764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1831.99909492
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446824.10314539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.12254845
  PAW double counting   =     57464.46330158   -59007.91973967
  entropy T*S    EENTRO =        -0.06083465
  eigenvalues    EBANDS =     -7491.94402930
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.86791268 eV

  energy without entropy =    -2455.80707803  energy(sigma->0) =    -2455.83749535


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




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


    POTLOK:  cpu time    0.1860: real time    0.1934
    SETDIJ:  cpu time    1.0441: real time    1.0469
     EDDAV:  cpu time   33.0456: real time   33.1352
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.4520: real time    5.4659
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   39.7347: real time   39.8484

 eigenvalue-minimisations  : 11456
 total energy-change (2. order) : 0.5972962E-03  (-0.2501396E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1252032 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.230150 electrons x Angstroem
 Tr[quadrupol]     -2286.017436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003923 eV
 added-field ion interaction         -8.318404 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51537E-01    rms(broyden)= 0.51537E-01
  rms(prec ) = 0.61221E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9384
 18.8743 14.4822  4.6851  3.3445  3.3445  3.3677  2.1476  2.4708  2.4708  2.0541
  2.0541  1.2378  1.2378  1.1055  1.1055  1.0057  1.0057  0.8937  0.8937  0.8339
  0.8339  0.7873  0.7873  0.6734  0.6734  0.6880  0.6880  0.6647  0.0362  0.5489
  0.5203  0.5203  0.4755  0.4409  0.4236  0.3169  0.3196  0.3510  0.3475  0.3856
  0.3763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1831.99490803
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446824.31461728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.12228528
  PAW double counting   =     57464.47780914   -59007.93477966
  entropy T*S    EENTRO =        -0.06079946
  eigenvalues    EBANDS =     -7491.72701281
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.86731538 eV

  energy without entropy =    -2455.80651592  energy(sigma->0) =    -2455.83691565


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




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


    POTLOK:  cpu time    0.1730: real time    0.1783
    SETDIJ:  cpu time    1.0583: real time    1.0609
     EDDAV:  cpu time   36.2689: real time   36.3773
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.6138: real time    5.6278
    MIXING:  cpu time    0.0057: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   43.1216: real time   43.2519

 eigenvalue-minimisations  : 13520
 total energy-change (2. order) :-0.4376293E-02  (-0.3539833E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1215972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.240865 electrons x Angstroem
 Tr[quadrupol]     -2286.884897

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004296 eV
 added-field ion interaction         -8.705692 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58280E-01    rms(broyden)= 0.58280E-01
  rms(prec ) = 0.68884E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9247
 16.9408 16.9408  4.5290  3.3999  3.2800  3.2800  2.5188  2.5188  2.0739  2.0739
  1.3663  1.3663  1.1844  1.1844  1.2044  1.2044  1.0120  1.0120  0.9052  0.9052
  0.8657  0.8657  0.7839  0.7839  0.6938  0.6938  0.6851  0.6586  0.6586  0.5521
  0.5208  0.5208  0.4758  0.4423  0.4235  0.3169  0.3196  0.3510  0.3475  0.3855
  0.3756  0.2149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1831.60724614
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446833.61324046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.11300163
  PAW double counting   =     57465.76042347   -59009.21860648
  entropy T*S    EENTRO =        -0.06154618
  eigenvalues    EBANDS =     -7482.03386120
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.87169167 eV

  energy without entropy =    -2455.81014549  energy(sigma->0) =    -2455.84091858


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




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


    POTLOK:  cpu time    0.1922: real time    0.2001
    SETDIJ:  cpu time    1.0516: real time    1.0547
     EDDAV:  cpu time   37.9918: real time   38.1006
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.4202: real time    5.4338
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   44.6631: real time   44.7964

 eigenvalue-minimisations  : 14656
 total energy-change (2. order) : 0.8462160E-03  (-0.3715966E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1220472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.240636 electrons x Angstroem
 Tr[quadrupol]     -2286.875514

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004288 eV
 added-field ion interaction         -8.697400 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57264E-01    rms(broyden)= 0.57264E-01
  rms(prec ) = 0.67787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8801
 17.0219 17.0219  4.0415  3.6246  3.2615  3.2615  2.5669  2.5669  2.0636  2.0636
  1.6014  0.5836  0.5836  1.1682  1.1682  1.2138  1.2138  1.0282  1.0282  0.8906
  0.8906  0.8562  0.8562  0.7887  0.7887  0.6777  0.6777  0.6935  0.6935  0.6824
  0.5531  0.5209  0.5209  0.4759  0.4427  0.4235  0.3169  0.3196  0.3510  0.3475
  0.3854  0.3754  0.2342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1831.61554650
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446833.82818998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.11446783
  PAW double counting   =     57466.12832533   -59009.58927450
  entropy T*S    EENTRO =        -0.06148375
  eigenvalues    EBANDS =     -7481.82512828
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.87084546 eV

  energy without entropy =    -2455.80936171  energy(sigma->0) =    -2455.84010358


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




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


    POTLOK:  cpu time    0.2010: real time    0.2036
    SETDIJ:  cpu time    1.0376: real time    1.0401
     EDDAV:  cpu time   33.3720: real time   33.4594
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    5.4496: real time    5.4663
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   40.0677: real time   40.1771

 eigenvalue-minimisations  : 11696
 total energy-change (2. order) :-0.2305572E-02  (-0.1113835E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1195632 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.252083 electrons x Angstroem
 Tr[quadrupol]     -2287.695708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004706 eV
 added-field ion interaction         -9.111166 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63576E-01    rms(broyden)= 0.63576E-01
  rms(prec ) = 0.74782E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8976
 17.2547 17.2547  4.3183  3.6012  2.9569  2.9569  2.6577  2.6577  1.9827  1.9827
  2.0297  2.0297  1.2425  1.2425  1.1699  1.1699  1.0112  1.0112  0.8870  0.8870
  0.8307  0.8307  0.7956  0.7956  0.7147  0.7147  0.5776  0.5776  0.6931  0.6931
  0.6821  0.5210  0.5210  0.5532  0.4760  0.4431  0.4235  0.3169  0.3196  0.3510
  0.3475  0.3854  0.3751  0.2524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1831.20136274
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446844.85060646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.11343751
  PAW double counting   =     57468.08977652   -59011.54860932
  entropy T*S    EENTRO =        -0.06197632
  eigenvalues    EBANDS =     -7470.39142710
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.87315103 eV

  energy without entropy =    -2455.81117471  energy(sigma->0) =    -2455.84216287


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




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


    POTLOK:  cpu time    0.1742: real time    0.1774
    SETDIJ:  cpu time    1.0428: real time    1.0546
     EDDAV:  cpu time   35.2502: real time   35.3409
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.6087: real time    5.6222
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   42.0828: real time   42.2020

 eigenvalue-minimisations  : 12832
 total energy-change (2. order) : 0.8654450E-04  (-0.8691297E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1177428 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.251823 electrons x Angstroem
 Tr[quadrupol]     -2287.760321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004696 eV
 added-field ion interaction         -9.101743 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66455E-01    rms(broyden)= 0.66455E-01
  rms(prec ) = 0.77949E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6506
 15.2731  6.8789  4.3769  2.1835  3.4302  3.4302  2.7073  2.3539  2.3539  1.0395
  1.0395  1.9123  1.9123  1.1093  1.1093  0.9369  0.9369  1.1113  1.1113  0.4554
  0.4554  0.8748  0.8748  0.7763  0.7763  0.7409  0.7409  0.2063  0.4646  0.4646
  0.5525  0.5436  0.4861  0.2875  0.3845  0.3845  0.3182  0.3379  0.3379  0.3533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1831.21079529
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446848.98704795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.11563785
  PAW double counting   =     57470.31925535   -59013.78333286
  entropy T*S    EENTRO =        -0.06193346
  eigenvalues    EBANDS =     -7466.26133010
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.87306448 eV

  energy without entropy =    -2455.81113103  energy(sigma->0) =    -2455.84209776


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




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


    POTLOK:  cpu time    0.1964: real time    0.2411
    SETDIJ:  cpu time    1.0643: real time    1.0668
     EDDAV:  cpu time   37.8704: real time   37.9775
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.4678: real time    5.4808
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time   44.6216: real time   44.7891

 eigenvalue-minimisations  : 14640
 total energy-change (2. order) :-0.2711213E-01  (-0.4900680E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.0943387 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.281368 electrons x Angstroem
 Tr[quadrupol]     -2290.043592

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005863 eV
 added-field ion interaction        -10.169623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10649E+00    rms(broyden)= 0.10649E+00
  rms(prec ) = 0.12547E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6363
 15.0207  7.3425  4.3990  3.4454  3.4454  1.8172  1.8172  2.7315  2.3546  2.3546
  1.9209  1.9209  0.8061  0.8061  1.0816  1.0816  1.0939  1.0939  0.9399  0.9399
  0.8728  0.8728  0.8089  0.8089  0.0756  0.7470  0.7470  0.4909  0.4909  0.2323
  0.5580  0.5431  0.4848  0.4189  0.4189  0.4272  0.3019  0.3181  0.3306  0.3714
  0.3532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1830.14174854
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446901.34834548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.14666692
  PAW double counting   =     57477.46763044   -59020.86768795
  entropy T*S    EENTRO =        -0.06104121
  eigenvalues    EBANDS =     -7412.95403927
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.90017661 eV

  energy without entropy =    -2455.83913541  energy(sigma->0) =    -2455.86965601


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




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


    POTLOK:  cpu time    0.1688: real time    0.1776
    SETDIJ:  cpu time    1.0567: real time    1.0592
     EDDAV:  cpu time   34.9366: real time   35.0260
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.5072: real time    5.5206
    MIXING:  cpu time    0.0307: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time   41.7019: real time   41.8161

 eigenvalue-minimisations  : 12704
 total energy-change (2. order) : 0.8363485E-02  (-0.7518023E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.0982556 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.272323 electrons x Angstroem
 Tr[quadrupol]     -2289.681436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005492 eV
 added-field ion interaction         -9.842686 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99311E-01    rms(broyden)= 0.99311E-01
  rms(prec ) = 0.11658E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6781
 15.0433  7.4695  2.8863  2.8863  3.8702  3.8702  2.9351  2.9351  2.2540  2.2540
  2.0958  2.0958  1.1214  1.1214  1.1071  1.1071  1.0843  1.0843  0.8896  0.8896
  0.8687  0.8687  0.5372  0.5372  0.7658  0.7658  0.7359  0.7359  0.5422  0.5422
  0.5465  0.5465  0.4880  0.2397  0.4359  0.2743  0.3775  0.3532  0.3405  0.3405
  0.3231  0.3139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1830.46905615
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446891.91987580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.13014552
  PAW double counting   =     57475.33433590   -59018.71575815
  entropy T*S    EENTRO =        -0.06142013
  eigenvalues    EBANDS =     -7422.70318799
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.89181313 eV

  energy without entropy =    -2455.83039300  energy(sigma->0) =    -2455.86110306


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




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


    POTLOK:  cpu time    0.1713: real time    0.1771
    SETDIJ:  cpu time    1.0671: real time    1.0696
     EDDAV:  cpu time   35.9579: real time   36.0493
       DOS:  cpu time    0.0226: real time    0.0227
    CHARGE:  cpu time    5.5350: real time    5.5483
    MIXING:  cpu time    0.0157: real time    0.0157
    --------------------------------------------
      LOOP:  cpu time   42.7696: real time   42.8827

 eigenvalue-minimisations  : 13376
 total energy-change (2. order) : 0.9521228E-02  (-0.5005841E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1064139 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.261269 electrons x Angstroem
 Tr[quadrupol]     -2289.137659

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005055 eV
 added-field ion interaction         -9.443172 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85341E-01    rms(broyden)= 0.85341E-01
  rms(prec ) = 0.10062E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7098
 15.6955  7.4523  3.4227  3.4227  3.5662  3.5662  3.2516  3.2516  1.4909  1.4909
  2.2267  2.2267  2.0597  2.0597  1.0623  1.0623  0.9734  0.9734  1.0731  1.0731
  0.6522  0.6522  0.8903  0.8903  0.7781  0.7781  0.7464  0.7464  0.1850  0.5408
  0.5408  0.2356  0.5460  0.5460  0.4871  0.3919  0.3919  0.4456  0.3021  0.3728
  0.3533  0.3186  0.3298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1830.86900695
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446879.59739588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.11332951
  PAW double counting   =     57471.95488973   -59015.33517549
  entropy T*S    EENTRO =        -0.06202136
  eigenvalues    EBANDS =     -7435.39981675
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.88229190 eV

  energy without entropy =    -2455.82027054  energy(sigma->0) =    -2455.85128122


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




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


    POTLOK:  cpu time    0.1797: real time    0.1877
    SETDIJ:  cpu time    1.0389: real time    1.0417
     EDDAV:  cpu time   37.2488: real time   37.3510
       DOS:  cpu time    0.0326: real time    0.0326
    CHARGE:  cpu time    5.4351: real time    5.4482
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   43.9408: real time   44.0669

 eigenvalue-minimisations  : 14192
 total energy-change (2. order) : 0.1008951E-01  (-0.2756398E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1192017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.254676 electrons x Angstroem
 Tr[quadrupol]     -2290.160055

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004803 eV
 added-field ion interaction         -9.204876 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58820E-01    rms(broyden)= 0.58820E-01
  rms(prec ) = 0.71142E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8131
 15.8212  8.2802  5.9841  5.9841  3.1544  3.1544  2.9493  2.9493  1.8927  1.8927
  2.2553  2.2553  1.9105  1.9105  1.1184  1.1184  1.2079  1.0136  1.0136  0.8406
  0.8406  0.8879  0.8879  0.6457  0.6457  0.8499  0.7559  0.7559  0.5387  0.5387
  0.2344  0.2344  0.6157  0.6157  0.5314  0.5314  0.4911  0.4341  0.2971  0.3857
  0.3184  0.3532  0.3392  0.3392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1831.10755550
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446885.54263965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.07874597
  PAW double counting   =     57467.17611434   -59010.50352679
  entropy T*S    EENTRO =        -0.06301284
  eigenvalues    EBANDS =     -7429.70033031
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.87220239 eV

  energy without entropy =    -2455.80918955  energy(sigma->0) =    -2455.84069597


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




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


    POTLOK:  cpu time    0.1700: real time    0.1776
    SETDIJ:  cpu time    1.0628: real time    1.0654
     EDDAV:  cpu time   39.1347: real time   39.2529
       DOS:  cpu time    0.0289: real time    0.0290
    CHARGE:  cpu time    5.4441: real time    5.4579
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   45.8469: real time   45.9891

 eigenvalue-minimisations  : 15312
 total energy-change (2. order) : 0.2070881E-01  (-0.9163895E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1673072 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.200118 electrons x Angstroem
 Tr[quadrupol]     -2288.584634

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002966 eV
 added-field ion interaction         -7.232954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22541E-01    rms(broyden)= 0.22538E-01
  rms(prec ) = 0.26313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7383
 13.7142  7.2124  4.3795  4.3795  3.3896  3.3896  2.2384  2.2384  2.7171  2.7171
  2.1294  1.7253  1.7253  1.1714  1.1714  1.4108  1.1185  1.1185  0.8479  0.8479
  0.6665  0.6665  0.8392  0.8392  0.6171  0.6171  0.6372  0.2299  0.2299  0.5480
  0.5011  0.4618  0.4618  0.4373  0.3790  0.3790  0.3174  0.3455  0.3455  0.3709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1833.08131458
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446848.09572037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.01047071
  PAW double counting   =     57464.05959279   -59007.31188824
  entropy T*S    EENTRO =        -0.06276987
  eigenvalues    EBANDS =     -7469.10738457
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.85149358 eV

  energy without entropy =    -2455.78872371  energy(sigma->0) =    -2455.82010864


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




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


    POTLOK:  cpu time    0.1655: real time    0.1745
    SETDIJ:  cpu time    1.0606: real time    1.0634
     EDDAV:  cpu time   38.6818: real time   38.7992
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.7190: real time    5.7338
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   45.6340: real time   45.7781

 eigenvalue-minimisations  : 15024
 total energy-change (2. order) :-0.3878725E-02  (-0.8434450E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1588359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.212769 electrons x Angstroem
 Tr[quadrupol]     -2289.505354

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003352 eV
 added-field ion interaction         -7.690204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22592E-01    rms(broyden)= 0.22591E-01
  rms(prec ) = 0.25819E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6977
 13.7531  7.2096  3.8990  3.8990  3.5408  3.5408  2.4787  2.4787  2.7457  2.7457
  2.1518  1.7129  1.7129  1.1219  1.1219  1.4215  1.1201  1.1201  0.8435  0.8435
  0.6916  0.6916  0.8366  0.8366  0.6100  0.6100  0.6535  0.4333  0.4333  0.1548
  0.1548  0.5437  0.5087  0.4665  0.4419  0.2957  0.3977  0.3216  0.3728  0.3459
  0.3459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1832.62367757
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446860.38893123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.00600611
  PAW double counting   =     57462.94579605   -59006.22154208
  entropy T*S    EENTRO =        -0.06221741
  eigenvalues    EBANDS =     -7456.33305270
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.85537230 eV

  energy without entropy =    -2455.79315489  energy(sigma->0) =    -2455.82426360


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




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


    POTLOK:  cpu time    0.1632: real time    0.1729
    SETDIJ:  cpu time    1.0222: real time    1.0448
     EDDAV:  cpu time   39.2787: real time   39.3855
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.5213: real time    5.5532
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time   45.9928: real time   46.1638

 eigenvalue-minimisations  : 15568
 total energy-change (2. order) :-0.2086854E-02  (-0.5370318E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1490884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.222615 electrons x Angstroem
 Tr[quadrupol]     -2290.023618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003670 eV
 added-field ion interaction         -8.046076 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26396E-01    rms(broyden)= 0.26395E-01
  rms(prec ) = 0.31920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7092
 13.9347  8.3026  3.5500  3.5500  3.4346  3.4346  2.6282  2.6282  2.7866  2.7866
  2.1681  1.7898  1.7898  1.0861  1.0861  1.4829  1.1367  1.1367  0.7573  0.7573
  0.8318  0.8318  0.8195  0.8195  0.6519  0.6519  0.5839  0.5839  0.2366  0.2366
  0.6167  0.5251  0.5251  0.5521  0.5025  0.5025  0.3827  0.3827  0.3217  0.3217
  0.3193  0.3613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1832.26748800
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446871.38932962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.02507748
  PAW double counting   =     57464.81433633   -59008.12761947
  entropy T*S    EENTRO =        -0.06244573
  eigenvalues    EBANDS =     -7444.95985753
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.85745916 eV

  energy without entropy =    -2455.79501343  energy(sigma->0) =    -2455.82623629


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




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


    POTLOK:  cpu time    0.1645: real time    0.1732
    SETDIJ:  cpu time    1.0449: real time    1.0475
     EDDAV:  cpu time   38.7849: real time   38.9027
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.5118: real time    5.5257
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   45.5137: real time   45.6567

 eigenvalue-minimisations  : 14976
 total energy-change (2. order) :-0.1583686E-02  (-0.4760405E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1405769 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.228890 electrons x Angstroem
 Tr[quadrupol]     -2290.844931

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003880 eV
 added-field ion interaction         -8.272857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39550E-01    rms(broyden)= 0.39550E-01
  rms(prec ) = 0.46741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7547
 14.1480  7.8778  5.4342  5.4342  2.5220  2.5220  2.9779  2.9779  2.8061  2.8061
  2.2077  1.7455  1.7455  1.2334  1.2334  1.6701  0.9123  0.9123  1.0830  1.0830
  0.7891  0.7891  0.6534  0.6534  0.8129  0.8129  0.7290  0.7290  0.2272  0.2272
  0.5167  0.5167  0.5504  0.5504  0.4446  0.4446  0.4982  0.4577  0.3341  0.3341
  0.3162  0.3710  0.3622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1832.04049735
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446888.88156097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.03544652
  PAW double counting   =     57467.50209809   -59010.83630036
  entropy T*S    EENTRO =        -0.06281365
  eigenvalues    EBANDS =     -7427.23130121
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.85904284 eV

  energy without entropy =    -2455.79622920  energy(sigma->0) =    -2455.82763602


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




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


    POTLOK:  cpu time    0.1730: real time    0.1761
    SETDIJ:  cpu time    1.0430: real time    1.0456
     EDDAV:  cpu time   35.4568: real time   35.5586
       DOS:  cpu time    0.0328: real time    0.0329
    CHARGE:  cpu time    5.5954: real time    5.6093
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   42.3067: real time   42.4282

 eigenvalue-minimisations  : 13072
 total energy-change (2. order) : 0.3661437E-02  (-0.5983739E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1463518 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.210789 electrons x Angstroem
 Tr[quadrupol]     -2290.561757

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003290 eV
 added-field ion interaction         -7.618637 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33853E-01    rms(broyden)= 0.33853E-01
  rms(prec ) = 0.39046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8074
 13.7825 10.4995  5.4962  5.4962  3.4123  3.4123  2.7386  2.7386  1.9907  1.9907
  2.1935  2.1935  2.1506  1.3064  1.3064  1.5024  1.1768  1.1768  0.9631  0.9631
  0.7756  0.7756  0.8150  0.8150  0.8363  0.8363  0.5884  0.5884  0.7605  0.2181
  0.2181  0.5778  0.5778  0.5532  0.5532  0.3163  0.3163  0.3189  0.3585  0.3810
  0.3810  0.4742  0.4742  0.5271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1832.69530638
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446881.22398787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.03113218
  PAW double counting   =     57463.08742410   -59006.43743994
  entropy T*S    EENTRO =        -0.06232663
  eigenvalues    EBANDS =     -7435.52038101
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.85538141 eV

  energy without entropy =    -2455.79305478  energy(sigma->0) =    -2455.82421809


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




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


    POTLOK:  cpu time    0.1655: real time    0.1740
    SETDIJ:  cpu time    1.0430: real time    1.0456
     EDDAV:  cpu time   38.5062: real time   38.6282
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.5235: real time    5.5373
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   45.2462: real time   45.3931

 eigenvalue-minimisations  : 15040
 total energy-change (2. order) :-0.7895217E-04  (-0.7464929E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1433701 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.208346 electrons x Angstroem
 Tr[quadrupol]     -2292.026087

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003214 eV
 added-field ion interaction         -7.530332 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42789E-01    rms(broyden)= 0.42789E-01
  rms(prec ) = 0.48534E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7754
 12.4862  8.8676  5.1748  5.1748  2.3071  2.3071  2.9262  2.9262  2.4489  2.4489
  2.2483  1.3233  1.3233  1.5460  1.1898  1.1898  1.2348  1.2348  0.8661  0.8661
  0.9437  0.9437  0.9239  0.7053  0.7053  0.5394  0.5394  0.2314  0.2314  0.7029
  0.7029  0.3173  0.3173  0.5419  0.5012  0.5012  0.4477  0.3813  0.3813  0.3657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1832.78368763
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446893.72831152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.03723829
  PAW double counting   =     57460.51657221   -59003.91385513
  entropy T*S    EENTRO =        -0.06243928
  eigenvalues    EBANDS =     -7423.06324395
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.85546036 eV

  energy without entropy =    -2455.79302108  energy(sigma->0) =    -2455.82424072


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




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


    POTLOK:  cpu time    0.1705: real time    0.1789
    SETDIJ:  cpu time    1.0437: real time    1.0463
     EDDAV:  cpu time   38.3809: real time   38.4840
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.4227: real time    5.4368
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   45.0253: real time   45.1535

 eigenvalue-minimisations  : 14864
 total energy-change (2. order) : 0.2105718E-02  (-0.1027591E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1376680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.186443 electrons x Angstroem
 Tr[quadrupol]     -2292.180923

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002574 eV
 added-field ion interaction         -6.738687 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46132E-01    rms(broyden)= 0.46132E-01
  rms(prec ) = 0.52756E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8019
 12.7120  9.7848  5.1831  5.1831  2.1791  2.1791  3.0483  3.0483  2.5222  2.5222
  2.3990  1.4205  1.4205  1.5862  1.3919  1.3919  1.2174  1.2174  0.9580  0.9580
  0.6705  0.6705  0.9203  0.9203  0.8538  0.8538  0.5645  0.5645  0.7131  0.2301
  0.2301  0.6104  0.5410  0.5186  0.5186  0.3161  0.3161  0.3802  0.3802  0.3831
  0.4006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1833.57597341
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446897.13694756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.04999779
  PAW double counting   =     57457.02534366   -59000.43471023
  entropy T*S    EENTRO =        -0.06193538
  eigenvalues    EBANDS =     -7420.44596772
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.85335464 eV

  energy without entropy =    -2455.79141926  energy(sigma->0) =    -2455.82238695


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




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


    POTLOK:  cpu time    0.1839: real time    0.1925
    SETDIJ:  cpu time    1.0559: real time    1.0584
     EDDAV:  cpu time   39.6553: real time   39.7761
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    5.6460: real time    5.6943
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   46.5496: real time   46.7298

 eigenvalue-minimisations  : 15536
 total energy-change (2. order) : 0.1124412E-01  (-0.1236725E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1529818 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.174113 electrons x Angstroem
 Tr[quadrupol]     -2293.525044

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002245 eV
 added-field ion interaction         -6.293058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27094E-01    rms(broyden)= 0.27094E-01
  rms(prec ) = 0.30216E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8716
 12.8437 11.8612  5.6559  5.6559  2.4831  2.4831  3.0542  3.0542  2.5289  2.5289
  2.3930  1.2860  1.2860  1.6754  1.4407  1.4407  1.3183  1.1419  1.1419  1.0139
  1.0139  0.9348  0.9348  0.7258  0.7258  0.8077  0.5411  0.5411  0.2197  0.2197
  0.7195  0.6570  0.5259  0.5259  0.5390  0.3143  0.3143  0.4905  0.4421  0.3809
  0.3809  0.3662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1834.02193168
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446902.26913992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.04205612
  PAW double counting   =     57452.89093552   -58996.25396499
  entropy T*S    EENTRO =        -0.06164934
  eigenvalues    EBANDS =     -7415.78717098
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.84211051 eV

  energy without entropy =    -2455.78046118  energy(sigma->0) =    -2455.81128585


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




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


    POTLOK:  cpu time    0.1877: real time    0.1960
    SETDIJ:  cpu time    1.0503: real time    1.0528
     EDDAV:  cpu time   39.4267: real time   39.5279
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.5431: real time    5.5564
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   46.2154: real time   46.3408

 eigenvalue-minimisations  : 15632
 total energy-change (2. order) : 0.4957990E-02  (-0.8989463E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1644389 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.155978 electrons x Angstroem
 Tr[quadrupol]     -2294.173460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001802 eV
 added-field ion interaction         -5.637589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12279E-01    rms(broyden)= 0.12276E-01
  rms(prec ) = 0.14406E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8520
 13.0263 11.0147  6.0430  6.0430  2.3584  2.3584  3.2313  3.2313  2.4697  2.4697
  2.3940  1.3358  1.3358  1.7211  1.4985  1.4985  1.2282  1.2282  1.1324  1.0308
  1.0308  0.9732  0.9732  0.7592  0.7592  0.5624  0.5624  0.2005  0.2005  0.7566
  0.6754  0.6754  0.6022  0.6022  0.5366  0.5068  0.5068  0.3180  0.3180  0.3824
  0.3824  0.3403  0.3637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1834.67784358
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446905.26418280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.02572098
  PAW double counting   =     57450.66379831   -58994.00768207
  entropy T*S    EENTRO =        -0.06201207
  eigenvalues    EBANDS =     -7413.44552983
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.83715252 eV

  energy without entropy =    -2455.77514045  energy(sigma->0) =    -2455.80614649


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




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


    POTLOK:  cpu time    0.1702: real time    0.1786
    SETDIJ:  cpu time    1.0479: real time    1.0504
     EDDAV:  cpu time   39.6945: real time   39.7928
       DOS:  cpu time    0.0227: real time    0.0228
    CHARGE:  cpu time    5.5151: real time    5.5284
    MIXING:  cpu time    0.0163: real time    0.0164
    --------------------------------------------
      LOOP:  cpu time   46.4668: real time   46.5893

 eigenvalue-minimisations  : 15584
 total energy-change (2. order) : 0.1795713E-02  (-0.4592323E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1742281 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.144781 electrons x Angstroem
 Tr[quadrupol]     -2294.636917

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001552 eV
 added-field ion interaction         -5.232869 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17774E-01    rms(broyden)= 0.17773E-01
  rms(prec ) = 0.21685E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8231
 13.0138  7.5885  7.5885  7.6351  2.4069  2.4069  3.2219  3.2219  2.4972  2.4972
  2.3802  1.3170  1.3170  1.6504  1.6504  1.5283  1.1531  1.1531  1.1608  1.1608
  0.9478  0.9478  1.1249  0.9046  0.9046  0.5800  0.5800  0.1073  0.6456  0.6456
  0.7547  0.2031  0.6643  0.6643  0.5359  0.5243  0.5243  0.2974  0.2974  0.3843
  0.3843  0.3621  0.3404  0.3404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1835.08281328
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446907.07673252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.01886187
  PAW double counting   =     57447.77768689   -58991.10707283
  entropy T*S    EENTRO =        -0.06259519
  eigenvalues    EBANDS =     -7412.04320970
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.83535681 eV

  energy without entropy =    -2455.77276162  energy(sigma->0) =    -2455.80405922


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




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


    POTLOK:  cpu time    0.1771: real time    0.1812
    SETDIJ:  cpu time    1.0707: real time    1.0732
     EDDAV:  cpu time   36.8701: real time   36.9635
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.5662: real time    5.5798
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   43.6918: real time   43.8055

 eigenvalue-minimisations  : 13952
 total energy-change (2. order) : 0.1256088E-02  (-0.8196095E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1618016 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.140339 electrons x Angstroem
 Tr[quadrupol]     -2295.733491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001458 eV
 added-field ion interaction         -5.072324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10361E-01    rms(broyden)= 0.10361E-01
  rms(prec ) = 0.13613E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7672
 11.1292 11.1292  6.8732  2.1493  2.9835  1.0706  2.5720  2.5720  2.1020  2.1020
  2.2068  1.9119  1.9119  1.8550  0.8822  0.8822  1.1480  1.1480  1.2112  1.2112
  1.1774  0.7134  0.7134  0.8248  0.8248  0.9191  0.2039  0.3104  0.3104  0.6647
  0.6461  0.6461  0.5748  0.5748  0.3411  0.3722  0.3722  0.4305  0.4604  0.5558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1835.24345157
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446928.81759605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.03706963
  PAW double counting   =     57451.20172036   -58994.57254497
  entropy T*S    EENTRO =        -0.06197508
  eigenvalues    EBANDS =     -7390.43911758
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.83410072 eV

  energy without entropy =    -2455.77212565  energy(sigma->0) =    -2455.80311318


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




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


    POTLOK:  cpu time    0.1688: real time    0.1769
    SETDIJ:  cpu time    1.0740: real time    1.0766
     EDDAV:  cpu time   37.5945: real time   37.6930
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.5055: real time    5.5411
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   44.3496: real time   44.4943

 eigenvalue-minimisations  : 14368
 total energy-change (2. order) : 0.9154032E-02  (-0.1053073E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1733786 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.087032 electrons x Angstroem
 Tr[quadrupol]     -2296.345582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000561 eV
 added-field ion interaction         -3.145640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13276E-01    rms(broyden)= 0.13275E-01
  rms(prec ) = 0.16335E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7550
 11.3775 11.3775  6.7475  1.6420  1.6420  2.8644  2.6690  2.6690  1.8849  1.8849
  2.1298  2.1298  2.0166  2.0166  0.9120  0.9120  1.1915  1.1915  1.2066  1.2066
  1.1763  0.9684  0.9684  1.0094  0.6910  0.6910  0.1941  0.1941  0.6777  0.6777
  0.6630  0.6250  0.5377  0.5377  0.4992  0.3147  0.3347  0.3347  0.4303  0.3796
  0.3796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1837.17103372
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446935.25432746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.04972657
  PAW double counting   =     57451.62270795   -58995.01414570
  entropy T*S    EENTRO =        -0.06238746
  eigenvalues    EBANDS =     -7385.91244572
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.82494669 eV

  energy without entropy =    -2455.76255923  energy(sigma->0) =    -2455.79375296


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




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


    POTLOK:  cpu time    0.1641: real time    0.1725
    SETDIJ:  cpu time    1.0455: real time    1.0480
     EDDAV:  cpu time   37.4862: real time   37.5785
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.4620: real time    5.4752
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   44.1653: real time   44.2817

 eigenvalue-minimisations  : 14288
 total energy-change (2. order) :-0.8348667E-03  (-0.6563557E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1841976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.069197 electrons x Angstroem
 Tr[quadrupol]     -2296.436737

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000355 eV
 added-field ion interaction         -2.501001 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20443E-01    rms(broyden)= 0.20443E-01
  rms(prec ) = 0.27447E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7679
 11.7197 11.7197  7.0187  3.2219  1.6666  1.6666  2.3788  2.3788  2.6047  2.6047
  2.0028  2.0028  1.9733  1.5746  1.5746  0.9573  0.9573  1.3066  1.1779  1.1779
  1.1729  1.0267  1.0267  0.9174  0.6743  0.6743  0.8081  0.0956  0.6750  0.6750
  0.2053  0.2053  0.6407  0.5240  0.5240  0.5040  0.3480  0.3480  0.4324  0.3738
  0.3738  0.3427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1837.81587908
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446930.86709482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.04243157
  PAW double counting   =     57452.17739291   -58995.56148928
  entropy T*S    EENTRO =        -0.06231761
  eigenvalues    EBANDS =     -7390.94547479
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.82578156 eV

  energy without entropy =    -2455.76346395  energy(sigma->0) =    -2455.79462275


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




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


    POTLOK:  cpu time    0.1686: real time    0.1781
    SETDIJ:  cpu time    1.0437: real time    1.0462
     EDDAV:  cpu time   35.3386: real time   35.4294
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.6122: real time    5.6290
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   42.1704: real time   42.2901

 eigenvalue-minimisations  : 12976
 total energy-change (2. order) : 0.7918900E-04  (-0.3816187E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1838144 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.066621 electrons x Angstroem
 Tr[quadrupol]     -2296.518767

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000329 eV
 added-field ion interaction         -2.407903 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20220E-01    rms(broyden)= 0.20220E-01
  rms(prec ) = 0.26806E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7469
 11.8648 11.8648  6.9732  1.6831  1.6831  3.1748  2.6118  2.6118  1.8235  1.8235
  2.1689  2.1689  2.0514  2.0514  2.0617  0.8966  0.8966  1.1677  1.1677  0.9994
  0.9994  1.1391  1.0726  1.0726  0.6569  0.6569  0.2812  0.2812  0.2014  0.8079
  0.4306  0.4306  0.5776  0.5776  0.6588  0.6588  0.6004  0.3084  0.3474  0.3765
  0.3765  0.4295  0.4295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1837.90900295
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446932.77724252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.04252853
  PAW double counting   =     57451.72904262   -58995.11189664
  entropy T*S    EENTRO =        -0.06233871
  eigenvalues    EBANDS =     -7389.12968999
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.82570237 eV

  energy without entropy =    -2455.76336366  energy(sigma->0) =    -2455.79453301


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




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


    POTLOK:  cpu time    0.1667: real time    0.1748
    SETDIJ:  cpu time    1.0434: real time    1.0458
     EDDAV:  cpu time   34.5507: real time   34.6402
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    5.5122: real time    5.5257
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   41.2807: real time   41.3942

 eigenvalue-minimisations  : 12624
 total energy-change (2. order) : 0.1436221E-02  (-0.5093678E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1817050 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.063051 electrons x Angstroem
 Tr[quadrupol]     -2296.749988

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000294 eV
 added-field ion interaction         -2.278873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17058E-01    rms(broyden)= 0.17058E-01
  rms(prec ) = 0.23263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8223
 12.9752 12.9752  7.0214  1.6024  1.6024  2.7334  2.7334  3.1378  2.1054  2.1054
  2.3837  2.3837  2.0327  2.0327  2.1938  0.9676  0.9676  1.3767  1.0613  1.0613
  1.1229  1.1229  1.1039  0.7642  0.7642  0.6587  0.6587  0.9242  0.9242  0.2877
  0.2877  0.2054  0.7124  0.7124  0.5556  0.5556  0.6176  0.5096  0.4483  0.3162
  0.3596  0.3596  0.3779  0.3779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1838.03806681
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446937.45313732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.04572046
  PAW double counting   =     57452.29041988   -58995.68638748
  entropy T*S    EENTRO =        -0.06245668
  eigenvalues    EBANDS =     -7384.57138321
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.82426615 eV

  energy without entropy =    -2455.76180947  energy(sigma->0) =    -2455.79303781


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




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


    POTLOK:  cpu time    0.1716: real time    0.1772
    SETDIJ:  cpu time    1.0472: real time    1.0501
     EDDAV:  cpu time   37.4715: real time   37.5721
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.4654: real time    5.4788
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   44.1637: real time   44.2861

 eigenvalue-minimisations  : 14224
 total energy-change (2. order) : 0.3068533E-02  (-0.1369463E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1767684 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.050300 electrons x Angstroem
 Tr[quadrupol]     -2297.585025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000187 eV
 added-field ion interaction         -1.818022 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12720E-01    rms(broyden)= 0.12719E-01
  rms(prec ) = 0.17225E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7801
 11.1179 11.1179  6.3198  2.3699  2.3699  3.0215  2.7547  2.7547  1.2131  1.2131
  2.0256  2.0256  2.1685  2.1685  1.6140  1.6140  0.3486  0.3486  1.0432  1.0432
  1.2030  0.8436  0.8436  0.7865  0.7865  0.9916  0.0988  0.8236  0.8236  0.7775
  0.4254  0.4254  0.5705  0.5705  0.5340  0.5340  0.3216  0.3785  0.4060  0.4060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1838.49902479
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446952.25577889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05296755
  PAW double counting   =     57451.82880919   -58995.25721866
  entropy T*S    EENTRO =        -0.06259696
  eigenvalues    EBANDS =     -7370.20129603
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.82119762 eV

  energy without entropy =    -2455.75860065  energy(sigma->0) =    -2455.78989913


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




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


    POTLOK:  cpu time    0.1999: real time    0.2089
    SETDIJ:  cpu time    1.0429: real time    1.0454
     EDDAV:  cpu time   37.0432: real time   37.1410
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.6068: real time    5.6209
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   43.8997: real time   44.0232

 eigenvalue-minimisations  : 14048
 total energy-change (2. order) :-0.3342555E-03  (-0.5174353E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1855474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000     -0.020436 electrons x Angstroem
 Tr[quadrupol]     -2297.762715

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000031 eV
 added-field ion interaction         -0.738610 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18924E-01    rms(broyden)= 0.18924E-01
  rms(prec ) = 0.26191E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8055
 12.0756 12.0756  6.2556  2.8891  2.8891  2.3406  2.3406  2.5261  2.5261  1.3584
  1.3584  2.0387  2.0387  2.1184  1.5763  1.5763  1.2462  0.9089  0.9089  1.0459
  1.0459  0.8051  0.8051  0.2805  0.2805  0.9412  0.9412  0.8314  0.8314  0.1178
  0.4635  0.4635  0.5650  0.5650  0.5925  0.4813  0.4813  0.3900  0.3900  0.3208
  0.3374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1839.57859351
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446952.73069546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.03930620
  PAW double counting   =     57451.49820431   -58994.92147747
  entropy T*S    EENTRO =        -0.06220835
  eigenvalues    EBANDS =     -7370.79814601
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.82153187 eV

  energy without entropy =    -2455.75932352  energy(sigma->0) =    -2455.79042770


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




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


    POTLOK:  cpu time    0.1740: real time    0.1817
    SETDIJ:  cpu time    1.0619: real time    1.0645
     EDDAV:  cpu time   37.7942: real time   37.8906
       DOS:  cpu time    0.0254: real time    0.0255
    CHARGE:  cpu time    5.4927: real time    5.5063
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   44.5534: real time   44.6738

 eigenvalue-minimisations  : 14608
 total energy-change (2. order) :-0.1005815E-01  (-0.3062909E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2006237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.014681 electrons x Angstroem
 Tr[quadrupol]     -2297.732728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.530614 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37219E-01    rms(broyden)= 0.37218E-01
  rms(prec ) = 0.48753E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7940
 12.1113 12.1113  6.5937  2.3894  2.3894  2.8842  2.6772  2.6772  2.3478  2.3478
  1.9438  1.9438  1.2909  1.2909  1.3928  1.3928  1.5451  1.4512  1.2854  1.0017
  1.0017  0.8138  0.8138  0.2606  0.2606  0.1016  0.9324  0.8618  0.7911  0.7911
  0.5210  0.5210  0.5093  0.5093  0.3237  0.4239  0.4239  0.3692  0.3879  0.5898
  0.5898  0.4840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1840.84783215
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446941.03452819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.01879515
  PAW double counting   =     57448.30292102   -58991.71606014
  entropy T*S    EENTRO =        -0.06033553
  eigenvalues    EBANDS =     -7383.76510586
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.83159002 eV

  energy without entropy =    -2455.77125449  energy(sigma->0) =    -2455.80142225


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




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


    POTLOK:  cpu time    0.1755: real time    0.1832
    SETDIJ:  cpu time    1.0484: real time    1.0509
     EDDAV:  cpu time   39.2449: real time   39.3457
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.5364: real time    5.5498
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time   46.0124: real time   46.1369

 eigenvalue-minimisations  : 15296
 total energy-change (2. order) :-0.5086469E-03  (-0.1205376E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.2009977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.032144 electrons x Angstroem
 Tr[quadrupol]     -2298.523276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000077 eV
 added-field ion interaction          1.161781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40570E-01    rms(broyden)= 0.40570E-01
  rms(prec ) = 0.51510E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8290
 12.2020 12.2020  7.1092  3.6968  2.3707  2.3707  2.7748  2.7748  1.4228  1.4228
  2.1980  2.1980  1.7082  1.7082  2.0173  1.8438  1.8438  1.2534  1.2534  1.0022
  1.0022  0.3043  0.3043  0.8169  0.8169  0.0970  0.6126  0.6126  0.9308  0.8361
  0.8361  0.8473  0.8473  0.4247  0.4247  0.5345  0.5345  0.5857  0.3178  0.3302
  0.3657  0.3953  0.4981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1841.47893889
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446949.21823885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.01497266
  PAW double counting   =     57448.67736895   -58992.10311887
  entropy T*S    EENTRO =        -0.06015989
  eigenvalues    EBANDS =     -7376.19675294
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.83209867 eV

  energy without entropy =    -2455.77193878  energy(sigma->0) =    -2455.80201872


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




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


    POTLOK:  cpu time    0.1732: real time    0.1811
    SETDIJ:  cpu time    1.0604: real time    1.0629
     EDDAV:  cpu time   38.3699: real time   38.4705
       DOS:  cpu time    0.0168: real time    0.0169
    CHARGE:  cpu time    5.5147: real time    5.5695
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   45.1411: real time   45.3070

 eigenvalue-minimisations  : 14560
 total energy-change (2. order) : 0.3557682E-02  (-0.3392922E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1990104 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.044697 electrons x Angstroem
 Tr[quadrupol]     -2299.445966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000148 eV
 added-field ion interaction          1.615521 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36652E-01    rms(broyden)= 0.36652E-01
  rms(prec ) = 0.47179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8927
 13.5964 13.5964  6.8529  4.4342  2.3659  2.3659  2.8001  2.8001  1.5699  1.5699
  2.2135  2.1755  2.1755  1.7942  1.7942  1.7522  1.7522  1.2430  1.2430  0.8199
  0.8199  0.3157  0.3157  0.9245  0.9245  0.8387  0.8387  1.0384  0.1250  0.8177
  0.8177  0.8135  0.8135  0.4395  0.4395  0.6027  0.6027  0.5875  0.4684  0.3891
  0.3891  0.3864  0.3195  0.3354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1841.93260710
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1446961.76391047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.01944196
  PAW double counting   =     57449.56642722   -58993.01490445
  entropy T*S    EENTRO =        -0.06031718
  eigenvalues    EBANDS =     -7364.08277654
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.82854099 eV

  energy without entropy =    -2455.76822380  energy(sigma->0) =    -2455.79838240


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




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


    POTLOK:  cpu time    0.1875: real time    0.1954
    SETDIJ:  cpu time    1.0399: real time    1.0425
     EDDAV:  cpu time   39.3592: real time   39.4622
       DOS:  cpu time    0.0141: real time    0.0141
    CHARGE:  cpu time    5.4423: real time    5.4560
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   46.0500: real time   46.1772

 eigenvalue-minimisations  : 15488
 total energy-change (2. order) : 0.1259323E-01  (-0.2194237E-02)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1808894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.058729 electrons x Angstroem
 Tr[quadrupol]     -2302.641772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000255 eV
 added-field ion interaction          2.122661 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18250E-01    rms(broyden)= 0.18249E-01
  rms(prec ) = 0.22703E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8287
 11.6917 11.6917  4.5902  4.5902  2.4565  2.4565  2.7595  2.5706  2.5706  2.2424
  1.8836  1.8836  1.8910  1.2088  1.2088  1.3379  1.3379  1.1630  1.1630  1.1737
  0.9736  0.9736  0.6973  0.6973  0.1823  0.1823  0.9218  0.8356  0.8356  0.6655
  0.6655  0.1760  0.6289  0.5478  0.4893  0.3038  0.3330  0.3393  0.4146  0.4146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.43963958
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1447007.23489284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.04392357
  PAW double counting   =     57451.63587454   -58995.11920202
  entropy T*S    EENTRO =        -0.06206853
  eigenvalues    EBANDS =     -7319.09411345
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.81594775 eV

  energy without entropy =    -2455.75387923  energy(sigma->0) =    -2455.78491349


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time    0.1661: real time    0.1751
    SETDIJ:  cpu time    1.0559: real time    1.0587
     EDDAV:  cpu time   39.5672: real time   39.6729
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.5758: real time    5.5893
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time   46.3737: real time   46.5046

 eigenvalue-minimisations  : 15568
 total energy-change (2. order) : 0.3653452E-02  (-0.5259391E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1690665 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.078543 electrons x Angstroem
 Tr[quadrupol]     -2305.447156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000457 eV
 added-field ion interaction          2.838810 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12503E-01    rms(broyden)= 0.12502E-01
  rms(prec ) = 0.13179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8491
 11.5726 11.5726  6.7861  3.8538  2.6311  2.6311  2.9424  2.6498  2.6498  2.2540
  1.8586  1.8586  1.8885  1.1775  1.1775  1.4137  1.4137  1.0085  1.0085  1.2147
  1.2147  0.7153  0.7153  0.2019  0.2019  0.8539  0.8539  0.8985  0.8985  0.1764
  0.7037  0.7037  0.6181  0.6181  0.5320  0.5320  0.3026  0.3171  0.3392  0.4484
  0.4039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1843.15558779
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1447041.48591235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05555026
  PAW double counting   =     57454.19348152   -58997.68077183
  entropy T*S    EENTRO =        -0.06180274
  eigenvalues    EBANDS =     -7285.56331834
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.81229430 eV

  energy without entropy =    -2455.75049157  energy(sigma->0) =    -2455.78139293


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time    0.1680: real time    0.1789
    SETDIJ:  cpu time    1.0409: real time    1.0436
     EDDAV:  cpu time   36.8871: real time   36.9824
       DOS:  cpu time    0.0331: real time    0.0331
    CHARGE:  cpu time    5.5965: real time    5.6103
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   43.7305: real time   43.8533

 eigenvalue-minimisations  : 13968
 total energy-change (2. order) : 0.2103554E-02  (-0.1802578E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1656697 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.079917 electrons x Angstroem
 Tr[quadrupol]     -2307.039410

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000473 eV
 added-field ion interaction          2.888493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13274E-01    rms(broyden)= 0.13274E-01
  rms(prec ) = 0.13576E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9038
 11.8339 11.8339  8.1741  3.6002  3.6002  2.6347  2.6347  2.4935  2.4935  2.3564
  2.3564  1.8062  1.8062  1.8701  1.1781  1.1781  1.4298  1.4298  1.0807  1.0807
  1.2377  0.8670  0.8670  0.7089  0.7089  0.1740  0.1740  0.9126  0.9126  0.1618
  0.7676  0.7676  0.6797  0.6797  0.6293  0.5466  0.5096  0.4328  0.3045  0.3780
  0.3338  0.3338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1843.20525401
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1447055.67081725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.06163065
  PAW double counting   =     57455.74442384   -58999.21393180
  entropy T*S    EENTRO =        -0.06159695
  eigenvalues    EBANDS =     -7271.45004462
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.81019075 eV

  energy without entropy =    -2455.74859379  energy(sigma->0) =    -2455.77939227


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time    0.2024: real time    0.2561
    SETDIJ:  cpu time    1.0566: real time    1.0592
     EDDAV:  cpu time   38.5310: real time   38.6300
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.4635: real time    5.4768
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   45.2612: real time   45.4300

 eigenvalue-minimisations  : 14960
 total energy-change (2. order) : 0.1138018E-02  (-0.1570711E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1590901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.068431 electrons x Angstroem
 Tr[quadrupol]     -2309.437374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000347 eV
 added-field ion interaction          2.473318 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76777E-02    rms(broyden)= 0.76769E-02
  rms(prec ) = 0.92736E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9914
 13.1520 13.1520 10.2727  3.5927  3.5927  2.5886  2.5886  2.8164  2.4017  2.2744
  2.2744  1.8113  1.8113  1.9075  1.1632  1.1632  1.4432  1.4432  1.1170  1.1170
  1.2458  1.1036  0.8686  0.8686  0.1647  0.1647  0.6685  0.6685  0.1622  0.8800
  0.8800  0.7875  0.7240  0.7240  0.6053  0.6053  0.5590  0.3021  0.3329  0.3329
  0.3830  0.4511  0.4656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.79020501
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1447077.08131407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05911855
  PAW double counting   =     57457.99239428   -59001.38844403
  entropy T*S    EENTRO =        -0.06124611
  eigenvalues    EBANDS =     -7249.69465776
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.80905273 eV

  energy without entropy =    -2455.74780662  energy(sigma->0) =    -2455.77842967


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time    0.1699: real time    0.1787
    SETDIJ:  cpu time    1.0493: real time    1.0519
     EDDAV:  cpu time   36.2632: real time   36.3584
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.5272: real time    5.5408
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   43.0174: real time   43.1375

 eigenvalue-minimisations  : 13584
 total energy-change (2. order) : 0.6468920E-03  (-0.6624788E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1599713 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.063931 electrons x Angstroem
 Tr[quadrupol]     -2310.690675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000303 eV
 added-field ion interaction          2.310678 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62943E-02    rms(broyden)= 0.62941E-02
  rms(prec ) = 0.76468E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0110
 13.2143 13.2143 10.3481  4.7412  2.9187  2.9187  3.1298  2.5961  2.5961  2.7191
  1.8237  1.8237  1.9607  1.9607  1.1017  1.1017  1.6976  1.5386  1.3764  1.3764
  0.7736  0.7736  0.9229  0.9229  1.0728  0.7427  0.7427  0.0718  0.1391  0.1391
  0.8672  0.8672  0.7722  0.7722  0.6997  0.6997  0.5678  0.3042  0.3362  0.3362
  0.3811  0.4788  0.4788  0.4644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.62760911
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1447086.78924561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05981224
  PAW double counting   =     57459.25623605   -59002.62424361
  entropy T*S    EENTRO =        -0.06140241
  eigenvalues    EBANDS =     -7239.85206299
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.80840584 eV

  energy without entropy =    -2455.74700342  energy(sigma->0) =    -2455.77770463


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time    0.1701: real time    0.1787
    SETDIJ:  cpu time    1.0505: real time    1.0531
     EDDAV:  cpu time   34.5411: real time   34.6302
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    5.6174: real time    5.6320
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   41.3869: real time   41.5019

 eigenvalue-minimisations  : 12480
 total energy-change (2. order) :-0.1039629E-02  (-0.1299017E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1633466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.064109 electrons x Angstroem
 Tr[quadrupol]     -2310.889836

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000304 eV
 added-field ion interaction          2.317125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68248E-02    rms(broyden)= 0.68245E-02
  rms(prec ) = 0.71257E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8142
 12.1406  9.1996  6.2309  4.4599  2.4769  2.4769  2.6906  2.6906  2.1446  2.1446
  1.9188  1.9188  1.8567  1.8567  1.0291  1.0291  1.0311  1.0311  1.1151  1.1151
  1.1943  1.1943  0.9433  0.9433  1.0387  0.6220  0.6220  0.1137  0.1137  0.1653
  0.7701  0.7701  0.4972  0.4972  0.6037  0.5359  0.3082  0.3877  0.3363  0.3559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.63405483
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1447080.23560813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05581374
  PAW double counting   =     57458.32842409   -59001.67761943
  entropy T*S    EENTRO =        -0.06146743
  eigenvalues    EBANDS =     -7246.42793452
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.80944547 eV

  energy without entropy =    -2455.74797803  energy(sigma->0) =    -2455.77871175


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time    0.1646: real time    0.1743
    SETDIJ:  cpu time    1.0439: real time    1.0469
     EDDAV:  cpu time   36.8130: real time   36.9192
       DOS:  cpu time    0.0095: real time    0.0096
    CHARGE:  cpu time    5.4424: real time    5.4560
    MIXING:  cpu time    0.0223: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time   43.4958: real time   43.6283

 eigenvalue-minimisations  : 14032
 total energy-change (2. order) :-0.2056481E-02  (-0.4464448E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1729233 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.065456 electrons x Angstroem
 Tr[quadrupol]     -2311.521865

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000317 eV
 added-field ion interaction          2.365800 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15930E-01    rms(broyden)= 0.15930E-01
  rms(prec ) = 0.17994E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8356
 12.1453  9.1744  5.8633  5.8633  2.9984  2.9984  2.5507  2.5507  2.0305  2.0305
  2.0015  2.0015  1.8809  1.8809  1.3666  1.3666  0.9707  0.9707  1.0442  1.0442
  1.1821  1.1821  0.9315  0.9315  0.1231  0.1231  0.6574  0.6574  0.9442  0.7336
  0.7336  0.7734  0.1789  0.4764  0.4764  0.5183  0.4956  0.4091  0.3081  0.3555
  0.3363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.68271737
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1447075.20567759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.04431712
  PAW double counting   =     57456.45937532   -58999.79098788
  entropy T*S    EENTRO =        -0.06165661
  eigenvalues    EBANDS =     -7251.51448108
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.81150195 eV

  energy without entropy =    -2455.74984534  energy(sigma->0) =    -2455.78067364


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time    0.1757: real time    0.1787
    SETDIJ:  cpu time    1.0453: real time    1.0478
     EDDAV:  cpu time   35.5283: real time   35.6256
       DOS:  cpu time    0.0185: real time    0.0186
    CHARGE:  cpu time    5.5161: real time    5.5313
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   42.2896: real time   42.4076

 eigenvalue-minimisations  : 13008
 total energy-change (2. order) : 0.1341319E-03  (-0.7184943E-03)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1613737 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.061452 electrons x Angstroem
 Tr[quadrupol]     -2312.487736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000280 eV
 added-field ion interaction          2.221088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50152E-02    rms(broyden)= 0.50149E-02
  rms(prec ) = 0.57753E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8298
 12.1530  9.1445  7.0233  5.4150  2.6109  2.6109  2.8373  2.8373  2.2677  2.2677
  2.1099  2.1099  2.1477  1.7907  1.3071  1.3071  1.0074  1.0074  1.2013  1.2013
  0.9464  0.9464  1.0827  1.0827  0.0677  0.0677  0.8680  0.8680  0.4342  0.4342
  0.7817  0.7817  0.1883  0.5477  0.5477  0.5709  0.4653  0.4653  0.3052  0.3513
  0.3513  0.3402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.53804231
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1447089.65176958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05456204
  PAW double counting   =     57457.86018039   -59001.21879736
  entropy T*S    EENTRO =        -0.06145974
  eigenvalues    EBANDS =     -7236.90701726
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.81136781 eV

  energy without entropy =    -2455.74990807  energy(sigma->0) =    -2455.78063794


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time    0.1725: real time    0.1768
    SETDIJ:  cpu time    1.0544: real time    1.0572
     EDDAV:  cpu time   34.7964: real time   34.8888
       DOS:  cpu time    0.0220: real time    0.0225
    CHARGE:  cpu time    5.6177: real time    5.6319
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   41.6688: real time   41.7828

 eigenvalue-minimisations  : 12624
 total energy-change (2. order) : 0.4447128E-03  (-0.8169447E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1626145 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.061587 electrons x Angstroem
 Tr[quadrupol]     -2312.455304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000281 eV
 added-field ion interaction          2.225948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30700E-02    rms(broyden)= 0.30696E-02
  rms(prec ) = 0.34476E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8457
 12.7261  9.7394  7.0211  5.3266  2.7075  2.7075  2.7907  2.7907  2.3048  2.3048
  2.0406  2.0406  2.1316  1.7969  1.4390  1.4390  0.9090  0.9090  1.2448  1.2448
  0.0899  1.1467  0.8894  0.8894  0.7526  0.7526  0.8067  0.8067  0.9321  0.8165
  0.8165  0.6624  0.6624  0.1808  0.1575  0.6369  0.4810  0.4810  0.3886  0.3886
  0.3096  0.3651  0.3391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.54290172
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1447088.36595140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05533980
  PAW double counting   =     57457.92232348   -59001.28498175
  entropy T*S    EENTRO =        -0.06150222
  eigenvalues    EBANDS =     -7238.19394411
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.81092310 eV

  energy without entropy =    -2455.74942088  energy(sigma->0) =    -2455.78017199


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time    0.1644: real time    0.1690
    SETDIJ:  cpu time    1.0740: real time    1.0765
     EDDAV:  cpu time   34.1135: real time   34.2085
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    5.4942: real time    5.5162
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   40.8537: real time   40.9778

 eigenvalue-minimisations  : 12320
 total energy-change (2. order) :-0.4341793E-03  (-0.4157913E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1637753 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.061288 electrons x Angstroem
 Tr[quadrupol]     -2312.522317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000278 eV
 added-field ion interaction          2.215156 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18728E-02    rms(broyden)= 0.18723E-02
  rms(prec ) = 0.20799E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9672
 16.2480 10.8346  7.2944  5.1979  3.3923  3.0255  3.0255  2.4934  2.4934  2.0827
  2.0827  2.2015  1.1193  1.1193  1.8479  1.6817  1.6817  1.4262  1.3917  1.3917
  0.9724  0.9724  1.0136  1.0136  0.8853  0.8853  0.0990  0.0990  0.9890  0.5652
  0.5652  0.7333  0.7333  0.8183  0.7625  0.1750  0.5336  0.4505  0.4505  0.3096
  0.3354  0.4093  0.3771  0.3771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.53211178
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1447088.09858263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05297600
  PAW double counting   =     57457.10667326   -59000.48097770
  entropy T*S    EENTRO =        -0.06154182
  eigenvalues    EBANDS =     -7238.43690757
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.81135728 eV

  energy without entropy =    -2455.74981546  energy(sigma->0) =    -2455.78058637


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time    0.1709: real time    0.1734
    SETDIJ:  cpu time    1.0622: real time    1.0650
     EDDAV:  cpu time   33.8967: real time   34.0017
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    5.4347: real time    5.4495
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   40.5718: real time   40.6969

 eigenvalue-minimisations  : 12096
 total energy-change (2. order) :-0.3617980E-03  (-0.3503114E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1626668 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.058529 electrons x Angstroem
 Tr[quadrupol]     -2312.710738

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000254 eV
 added-field ion interaction          2.115443 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31314E-02    rms(broyden)= 0.31313E-02
  rms(prec ) = 0.37327E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9363
 17.5275  9.3420  4.4702  4.1554  3.0817  2.6646  2.6646  2.3816  2.3816  2.3450
  2.3450  1.8167  1.8167  1.8333  1.8333  1.2513  1.2513  1.1307  1.1307  0.8822
  0.8822  1.1002  0.2198  0.2198  0.9037  0.9037  0.7056  0.7056  0.1759  0.7241
  0.7241  0.5354  0.5354  0.4853  0.4853  0.3901  0.3901  0.3322  0.3774  0.3504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.43242360
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1447089.99944421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05393796
  PAW double counting   =     57457.04848991   -59000.42851535
  entropy T*S    EENTRO =        -0.06149054
  eigenvalues    EBANDS =     -7236.43201184
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.81171908 eV

  energy without entropy =    -2455.75022854  energy(sigma->0) =    -2455.78097381


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time    0.1698: real time    0.1737
    SETDIJ:  cpu time    1.0482: real time    1.0508
     EDDAV:  cpu time   31.7904: real time   31.8850
       DOS:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   33.0111: real time   33.1123

 eigenvalue-minimisations  : 10704
 total energy-change (2. order) :-0.8272422E-05  (-0.1246810E-04)
 number of electron     502.0000009 magnetization 
 augmentation part       60.1626668 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos  1009,
 dipolmoment           0.000000      0.000000      0.059144 electrons x Angstroem
 Tr[quadrupol]     -2312.728269

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000259 eV
 added-field ion interaction          2.137653 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1842.45462802
  Ewald energy   TEWEN  =   1403166.62231254
  -Hartree energ DENC   =  -1447089.28963821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.05343466
  PAW double counting   =     57456.67425784   -59000.05819544
  entropy T*S    EENTRO =        -0.06154851
  eigenvalues    EBANDS =     -7237.15955710
  atomic energy  EATOM  =     45726.95257885
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2455.81172735 eV

  energy without entropy =    -2455.75017884  energy(sigma->0) =    -2455.78095309


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




 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 -91.8846       2 -91.9856       3 -91.7480       4 -91.6576       5 -91.7088
       6 -91.7213       7 -77.1306       8 -75.6421       9 -77.1827      10 -75.8219
      11 -75.8688      12 -75.8688      13 -77.1827      14 -76.2233      15 -76.9455
      16 -75.6421      17 -76.9455      18 -76.9561      19 -76.7467      20 -77.1306
      21 -76.8761      22 -75.9314      23 -75.6920      24 -76.8830      25 -77.3184
      26 -75.1824      27 -75.7635      28 -75.7635      29 -77.3184      30 -76.9358
      31 -75.4281      32 -75.5231      33 -75.5231      34 -77.1715      35 -75.5428
      36 -75.5122      37 -75.5122      38 -77.2047      39 -77.2047      40 -75.5947
      41 -75.5537      42 -75.5537      43 -77.1715      44 -43.1098      45 -43.1467
      46 -42.1907      47 -43.0616      48 -42.8668      49 -43.4207      50 -41.5934
      51 -41.4397      52 -41.3709      53 -41.3411      54 -41.4324      55 -43.0971
      56 -42.0538      57 -83.3329      58 -83.3310      59 -83.3103      60 -83.2922
      61 -83.2846      62 -83.2365
 
 
 
 E-fermi :   3.9592     XC(G=0):  -7.7445     alpha+bet : -8.9366


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -57.2760      2.00000
      2     -57.2617      2.00000
      3     -57.2355      2.00000
      4     -57.2158      2.00000
      5     -57.2103      2.00000
      6     -57.1749      2.00000
      7     -55.0409      2.00000
      8     -54.9771      2.00000
      9     -54.8429      2.00000
     10     -54.8252      2.00000
     11     -54.8116      2.00000
     12     -54.7663      2.00000
     13     -34.4932      2.00000
     14     -34.2344      2.00000
     15     -34.1957      2.00000
     16     -34.1850      2.00000
     17     -34.1491      2.00000
     18     -33.9606      2.00000
     19     -33.2952      2.00000
     20     -33.1711      2.00000
     21     -32.7302      2.00000
     22     -32.5989      2.00000
     23     -32.5706      2.00000
     24     -32.5378      2.00000
     25     -32.4908      2.00000
     26     -32.4822      2.00000
     27     -32.4292      2.00000
     28     -32.4125      2.00000
     29     -32.4125      2.00000
     30     -32.3894      2.00000
     31     -32.3893      2.00000
     32     -32.3799      2.00000
     33     -32.3641      2.00000
     34     -32.3640      2.00000
     35     -32.3542      2.00000
     36     -32.3444      2.00000
     37     -32.3443      2.00000
     38     -32.3424      2.00000
     39     -32.3423      2.00000
     40     -32.3367      2.00000
     41     -32.3367      2.00000
     42     -32.3352      2.00000
     43     -32.3143      2.00000
     44     -30.4959      2.00000
     45     -30.4553      2.00000
     46     -30.4553      2.00000
     47     -30.4504      2.00000
     48     -30.4504      2.00000
     49     -30.3944      2.00000
     50     -30.3146      2.00000
     51     -30.3082      2.00000
     52     -30.3082      2.00000
     53     -30.2974      2.00000
     54     -30.2974      2.00000
     55     -30.2853      2.00000
     56     -30.2853      2.00000
     57     -30.2746      2.00000
     58     -30.2516      2.00000
     59     -30.2516      2.00000
     60     -30.2117      2.00000
     61     -30.1677      2.00000
     62     -18.8620      2.00000
     63     -18.7417      2.00000
     64     -18.6667      2.00000
     65     -18.5889      2.00000
     66     -18.5279      2.00000
     67     -18.3659      2.00000
     68     -18.2743      2.00000
     69     -18.1321      2.00000
     70     -18.1120      2.00000
     71     -18.0966      2.00000
     72     -18.0553      2.00000
     73     -17.8794      2.00000
     74     -17.6815      2.00000
     75     -17.5360      2.00000
     76     -17.4492      2.00000
     77     -17.3849      2.00000
     78     -17.3292      2.00000
     79     -17.1821      2.00000
     80     -17.1020      2.00000
     81     -17.0917      2.00000
     82     -17.0419      2.00000
     83     -16.9911      2.00000
     84     -16.9311      2.00000
     85     -16.5152      2.00000
     86     -16.3838      2.00000
     87     -16.3221      2.00000
     88     -16.2032      2.00000
     89     -16.1430      2.00000
     90     -16.1037      2.00000
     91     -16.0801      2.00000
     92     -16.0546      2.00000
     93     -16.0377      2.00000
     94     -16.0137      2.00000
     95     -16.0092      2.00000
     96     -15.9043      2.00000
     97     -15.7933      2.00000
     98     -15.7725      2.00000
     99     -15.6705      2.00000
    100     -15.6705      2.00000
    101     -15.5084      2.00000
    102     -15.5084      2.00000
    103     -15.4952      2.00000
    104     -15.4720      2.00000
    105     -15.4720      2.00000
    106     -15.4613      2.00000
    107     -15.4613      2.00000
    108     -15.4262      2.00000
    109     -15.4262      2.00000
    110     -15.3918      2.00000
    111     -15.3415      2.00000
    112     -15.2763      2.00000
    113     -15.2446      2.00000
    114     -15.2446      2.00000
    115     -15.1787      2.00000
    116     -15.0418      2.00000
    117     -14.4985      2.00000
    118     -14.4985      2.00000
    119     -14.4567      2.00000
    120     -14.4567      2.00000
    121     -14.4378      2.00000
    122     -14.2329      2.00000
    123     -13.9979      2.00000
    124     -13.9979      2.00000
    125     -13.8476      2.00000
    126     -13.8476      2.00000
    127     -13.8282      2.00000
    128     -13.8201      2.00000
    129     -13.8201      2.00000
    130     -13.7768      2.00000
    131     -13.7768      2.00000
    132     -13.7379      2.00000
    133     -13.7379      2.00000
    134     -13.7291      2.00000
    135     -13.6157      2.00000
    136     -13.4745      2.00000
    137     -13.3403      2.00000
    138      -4.3605      2.00000
    139      -4.0123      2.00000
    140      -3.5708      2.00000
    141      -3.1136      2.00000
    142      -2.8979      2.00000
    143      -2.7611      2.00000
    144      -2.7068      2.00000
    145      -2.6361      2.00000
    146      -2.5756      2.00000
    147      -2.5741      2.00000
    148      -2.5741      2.00000
    149      -2.4624      2.00000
    150      -2.4624      2.00000
    151      -2.4296      2.00000
    152      -2.4200      2.00000
    153      -2.4200      2.00000
    154      -2.3664      2.00000
    155      -2.3664      2.00000
    156      -2.3511      2.00000
    157      -2.3232      2.00000
    158      -2.3232      2.00000
    159      -2.2834      2.00000
    160      -2.2834      2.00000
    161      -2.2316      2.00000
    162      -2.2316      2.00000
    163      -2.2012      2.00000
    164      -2.1439      2.00000
    165      -2.0982      2.00000
    166      -2.0589      2.00000
    167      -2.0589      2.00000
    168      -1.9932      2.00000
    169      -1.9595      2.00000
    170      -1.8738      2.00000
    171      -1.8738      2.00000
    172      -1.8144      2.00000
    173      -1.8106      2.00000
    174      -1.7960      2.00000
    175      -1.7960      2.00000
    176      -1.6692      2.00000
    177      -1.6470      2.00000
    178      -1.6470      2.00000
    179      -1.6194      2.00000
    180      -1.6194      2.00000
    181      -1.5488      2.00000
    182      -1.5487      2.00000
    183      -1.5366      2.00000
    184      -1.5148      2.00000
    185      -1.5054      2.00000
    186      -1.4576      2.00000
    187      -1.4576      2.00000
    188      -1.4481      2.00000
    189      -1.4481      2.00000
    190      -1.4161      2.00000
    191      -1.4161      2.00000
    192      -1.4066      2.00000
    193      -1.4066      2.00000
    194      -1.1648      2.00000
    195      -1.0867      2.00000
    196      -1.0867      2.00000
    197      -1.0702      2.00000
    198      -1.0600      2.00000
    199      -1.0600      2.00000
    200      -0.8702      2.00000
    201      -0.8433      2.00000
    202      -0.8433      2.00000
    203      -0.8078      2.00000
    204      -0.8078      2.00000
    205      -0.7714      2.00000
    206      -0.7714      2.00000
    207      -0.7190      2.00000
    208      -0.7190      2.00000
    209      -0.6703      2.00000
    210      -0.6611      2.00000
    211      -0.6611      2.00000
    212      -0.6532      2.00000
    213      -0.6471      2.00000
    214      -0.6471      2.00000
    215      -0.5839      2.00000
    216      -0.5600      2.00000
    217      -0.5150      2.00000
    218      -0.5150      2.00000
    219      -0.5021      2.00000
    220      -0.5021      2.00000
    221      -0.4225      2.00000
    222      -0.4184      2.00000
    223      -0.4184      2.00000
    224      -0.3268      2.00000
    225      -0.2426      2.00000
    226      -0.1788      2.00000
    227      -0.1788      2.00000
    228      -0.0308      2.00000
    229       0.0314      2.00000
    230       0.0314      2.00000
    231       0.0651      2.00000
    232       0.1619      2.00000
    233       0.1619      2.00000
    234       0.1818      2.00000
    235       0.4645      2.00000
    236       0.4645      2.00000
    237       0.4971      2.00000
    238       0.6846      2.00000
    239       0.6846      2.00000
    240       0.7145      2.00000
    241       0.7145      2.00000
    242       0.8081      2.00000
    243       0.8081      2.00000
    244       0.9039      2.00000
    245       0.9039      2.00000
    246       0.9073      2.00000
    247       1.0306      2.00000
    248       1.0306      2.00000
    249       2.6947      2.00000
    250       2.8236      2.00000
    251       2.8285      2.00000
    252       2.8285      2.00000
    253       2.8776      2.00000
    254       2.9397      2.00000
    255       2.9966      2.00000
    256       3.0425      2.00000
    257       3.2332      2.00000
    258       3.2332      2.00000
    259       3.6986      1.99977
    260       3.6986      1.99977
    261       3.7330      1.99863
    262       3.7572      1.99573
    263       3.7997      1.97598
    264       3.8292      1.93411
    265       3.8731      1.77664
    266       3.9228      1.39410
    267       3.9567      1.02873
    268       3.9567      1.02858
    269       3.9777      0.79381
    270       4.1478      0.00765
    271       4.1478      0.00765
    272       4.3456      0.00000
    273       4.3456      0.00000
    274       4.5856      0.00000
    275       4.5856      0.00000
    276       4.6498      0.00000
    277       4.7912      0.00000
    278       4.7912      0.00000
    279       4.9842      0.00000
    280       4.9842      0.00000
    281       5.1542      0.00000
    282       5.1542      0.00000
    283       5.3451      0.00000
    284       5.4250      0.00000
    285       5.4250      0.00000
    286       5.4890      0.00000
    287       5.6512      0.00000
    288       5.6594      0.00000
    289       5.6594      0.00000
    290       5.7316      0.00000
    291       5.8662      0.00000
    292       5.9491      0.00000
    293       6.0742      0.00000
    294       6.1565      0.00000
    295       6.1748      0.00000
    296       6.1812      0.00000
    297       6.1823      0.00000
    298       6.1998      0.00000
    299       6.2121      0.00000
    300       6.2220      0.00000
    301       6.2415      0.00000
    302       6.2894      0.00000
    303       6.3790      0.00000
    304       6.4565      0.00000

 k-point     2 :       0.0909    0.0000    0.0000
  band No.  band energies     occupation 
      1     -57.2759      2.00000
      2     -57.2616      2.00000
      3     -57.2354      2.00000
      4     -57.2156      2.00000
      5     -57.2102      2.00000
      6     -57.1748      2.00000
      7     -55.0406      2.00000
      8     -54.9768      2.00000
      9     -54.8426      2.00000
     10     -54.8248      2.00000
     11     -54.8112      2.00000
     12     -54.7659      2.00000
     13     -34.4918      2.00000
     14     -34.2328      2.00000
     15     -34.1942      2.00000
     16     -34.1834      2.00000
     17     -34.1475      2.00000
     18     -33.9590      2.00000
     19     -33.2939      2.00000
     20     -33.1695      2.00000
     21     -32.7280      2.00000
     22     -32.5964      2.00000
     23     -32.5681      2.00000
     24     -32.5361      2.00000
     25     -32.4930      2.00000
     26     -32.4839      2.00000
     27     -32.4324      2.00000
     28     -32.4174      2.00000
     29     -32.4122      2.00000
     30     -32.3949      2.00000
     31     -32.3892      2.00000
     32     -32.3818      2.00000
     33     -32.3695      2.00000
     34     -32.3639      2.00000
     35     -32.3581      2.00000
     36     -32.3497      2.00000
     37     -32.3443      2.00000
     38     -32.3441      2.00000
     39     -32.3422      2.00000
     40     -32.3409      2.00000
     41     -32.3364      2.00000
     42     -32.3328      2.00000
     43     -32.3146      2.00000
     44     -30.4958      2.00000
     45     -30.4761      2.00000
     46     -30.4729      2.00000
     47     -30.4547      2.00000
     48     -30.4498      2.00000
     49     -30.3942      2.00000
     50     -30.3304      2.00000
     51     -30.3198      2.00000
     52     -30.3146      2.00000
     53     -30.3078      2.00000
     54     -30.3076      2.00000
     55     -30.2967      2.00000
     56     -30.2846      2.00000
     57     -30.2747      2.00000
     58     -30.2739      2.00000
     59     -30.2509      2.00000
     60     -30.2112      2.00000
     61     -30.1672      2.00000
     62     -18.8060      2.00000
     63     -18.6830      2.00000
     64     -18.6137      2.00000
     65     -18.5434      2.00000
     66     -18.4903      2.00000
     67     -18.3234      2.00000
     68     -18.2273      2.00000
     69     -18.0837      2.00000
     70     -18.0636      2.00000
     71     -18.0481      2.00000
     72     -18.0065      2.00000
     73     -17.8323      2.00000
     74     -17.6938      2.00000
     75     -17.5519      2.00000
     76     -17.4389      2.00000
     77     -17.3508      2.00000
     78     -17.3403      2.00000
     79     -17.1569      2.00000
     80     -17.1206      2.00000
     81     -17.0633      2.00000
     82     -17.0175      2.00000
     83     -16.9785      2.00000
     84     -16.9664      2.00000
     85     -16.5348      2.00000
     86     -16.3811      2.00000
     87     -16.3224      2.00000
     88     -16.2209      2.00000
     89     -16.2133      2.00000
     90     -16.1374      2.00000
     91     -16.0880      2.00000
     92     -16.0491      2.00000
     93     -16.0385      2.00000
     94     -16.0201      2.00000
     95     -16.0012      2.00000
     96     -15.9251      2.00000
     97     -15.8002      2.00000
     98     -15.7994      2.00000
     99     -15.6674      2.00000
    100     -15.5548      2.00000
    101     -15.5049      2.00000
    102     -15.5009      2.00000
    103     -15.4686      2.00000
    104     -15.4625      2.00000
    105     -15.4574      2.00000
    106     -15.4480      2.00000
    107     -15.4310      2.00000
    108     -15.4225      2.00000
    109     -15.4052      2.00000
    110     -15.3954      2.00000
    111     -15.3804      2.00000
    112     -15.2803      2.00000
    113     -15.2409      2.00000
    114     -15.2097      2.00000
    115     -15.1858      2.00000
    116     -15.0505      2.00000
    117     -14.4952      2.00000
    118     -14.4529      2.00000
    119     -14.4458      2.00000
    120     -14.4207      2.00000
    121     -14.4187      2.00000
    122     -14.2406      2.00000
    123     -13.9940      2.00000
    124     -13.9643      2.00000
    125     -13.8436      2.00000
    126     -13.8371      2.00000
    127     -13.8162      2.00000
    128     -13.8136      2.00000
    129     -13.7855      2.00000
    130     -13.7728      2.00000
    131     -13.7504      2.00000
    132     -13.7338      2.00000
    133     -13.7217      2.00000
    134     -13.7136      2.00000
    135     -13.6156      2.00000
    136     -13.4844      2.00000
    137     -13.3572      2.00000
    138      -4.3645      2.00000
    139      -4.0183      2.00000
    140      -3.5836      2.00000
    141      -3.1543      2.00000
    142      -3.1303      2.00000
    143      -2.9944      2.00000
    144      -2.9135      2.00000
    145      -2.8050      2.00000
    146      -2.7659      2.00000
    147      -2.6589      2.00000
    148      -2.6399      2.00000
    149      -2.6312      2.00000
    150      -2.5553      2.00000
    151      -2.5193      2.00000
    152      -2.5021      2.00000
    153      -2.4846      2.00000
    154      -2.4696      2.00000
    155      -2.4390      2.00000
    156      -2.4106      2.00000
    157      -2.4100      2.00000
    158      -2.3798      2.00000
    159      -2.3629      2.00000
    160      -2.3264      2.00000
    161      -2.3141      2.00000
    162      -2.2786      2.00000
    163      -2.2689      2.00000
    164      -2.1778      2.00000
    165      -2.1504      2.00000
    166      -2.1299      2.00000
    167      -2.1222      2.00000
    168      -1.9943      2.00000
    169      -1.9403      2.00000
    170      -1.8947      2.00000
    171      -1.8692      2.00000
    172      -1.8279      2.00000
    173      -1.8175      2.00000
    174      -1.7561      2.00000
    175      -1.7383      2.00000
    176      -1.6955      2.00000
    177      -1.6672      2.00000
    178      -1.6554      2.00000
    179      -1.6448      2.00000
    180      -1.6022      2.00000
    181      -1.5949      2.00000
    182      -1.5711      2.00000
    183      -1.5569      2.00000
    184      -1.5421      2.00000
    185      -1.5332      2.00000
    186      -1.5129      2.00000
    187      -1.4957      2.00000
    188      -1.4622      2.00000
    189      -1.4589      2.00000
    190      -1.4453      2.00000
    191      -1.4252      2.00000
    192      -1.4161      2.00000
    193      -1.4097      2.00000
    194      -1.3450      2.00000
    195      -1.2862      2.00000
    196      -1.2762      2.00000
    197      -1.1486      2.00000
    198      -1.1459      2.00000
    199      -1.1442      2.00000
    200      -1.1065      2.00000
    201      -1.0610      2.00000
    202      -1.0116      2.00000
    203      -0.9883      2.00000
    204      -0.9493      2.00000
    205      -0.9267      2.00000
    206      -0.8886      2.00000
    207      -0.8726      2.00000
    208      -0.8345      2.00000
    209      -0.8286      2.00000
    210      -0.7780      2.00000
    211      -0.7536      2.00000
    212      -0.7179      2.00000
    213      -0.7075      2.00000
    214      -0.7012      2.00000
    215      -0.6725      2.00000
    216      -0.6228      2.00000
    217      -0.5597      2.00000
    218      -0.5363      2.00000
    219      -0.5046      2.00000
    220      -0.4703      2.00000
    221      -0.4553      2.00000
    222      -0.4311      2.00000
    223      -0.2682      2.00000
    224      -0.2405      2.00000
    225      -0.2264      2.00000
    226      -0.1240      2.00000
    227      -0.0513      2.00000
    228      -0.0272      2.00000
    229       0.0138      2.00000
    230       0.0269      2.00000
    231       0.0616      2.00000
    232       0.1437      2.00000
    233       0.1753      2.00000
    234       0.2181      2.00000
    235       0.2856      2.00000
    236       0.3669      2.00000
    237       0.4176      2.00000
    238       0.5240      2.00000
    239       0.5734      2.00000
    240       0.5979      2.00000
    241       0.6164      2.00000
    242       0.6246      2.00000
    243       0.7044      2.00000
    244       0.7152      2.00000
    245       0.7943      2.00000
    246       0.8250      2.00000
    247       0.9375      2.00000
    248       0.9671      2.00000
    249       2.8471      2.00000
    250       2.9473      2.00000
    251       3.0581      2.00000
    252       3.0743      2.00000
    253       3.1239      2.00000
    254       3.1780      2.00000
    255       3.2334      2.00000
    256       3.2683      2.00000
    257       3.2816      2.00000
    258       3.3961      2.00000
    259       3.7157      1.99943
    260       3.7976      1.97776
    261       3.8932      1.64987
    262       3.9046      1.55992
    263       3.9303      1.31749
    264       3.9685      0.89547
    265       4.0058      0.51057
    266       4.0484      0.20715
    267       4.0833      0.07942
    268       4.0913      0.06184
    269       4.1432      0.00929
    270       4.1639      0.00380
    271       4.2325      0.00011
    272       4.3590      0.00000
    273       4.4134      0.00000
    274       4.5966      0.00000
    275       4.6269      0.00000
    276       4.7257      0.00000
    277       4.8002      0.00000
    278       4.8314      0.00000
    279       4.9910      0.00000
    280       5.0148      0.00000
    281       5.1595      0.00000
    282       5.1724      0.00000
    283       5.4219      0.00000
    284       5.4281      0.00000
    285       5.4332      0.00000
    286       5.6350      0.00000
    287       5.6605      0.00000
    288       5.6608      0.00000
    289       5.7342      0.00000
    290       5.8757      0.00000
    291       5.9699      0.00000
    292       6.0980      0.00000
    293       6.2142      0.00000
    294       6.2611      0.00000
    295       6.3179      0.00000
    296       6.3318      0.00000
    297       6.3512      0.00000
    298       6.3646      0.00000
    299       6.3787      0.00000
    300       6.3963      0.00000
    301       6.4113      0.00000
    302       6.4692      0.00000
    303       6.5285      0.00000
    304       6.5888      0.00000

 k-point     3 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -57.2755      2.00000
      2     -57.2612      2.00000
      3     -57.2350      2.00000
      4     -57.2153      2.00000
      5     -57.2098      2.00000
      6     -57.1744      2.00000
      7     -55.0396      2.00000
      8     -54.9757      2.00000
      9     -54.8415      2.00000
     10     -54.8238      2.00000
     11     -54.8102      2.00000
     12     -54.7649      2.00000
     13     -34.4881      2.00000
     14     -34.2287      2.00000
     15     -34.1901      2.00000
     16     -34.1791      2.00000
     17     -34.1433      2.00000
     18     -33.9547      2.00000
     19     -33.2904      2.00000
     20     -33.1653      2.00000
     21     -32.7224      2.00000
     22     -32.5901      2.00000
     23     -32.5623      2.00000
     24     -32.5312      2.00000
     25     -32.4987      2.00000
     26     -32.4885      2.00000
     27     -32.4417      2.00000
     28     -32.4298      2.00000
     29     -32.4116      2.00000
     30     -32.4083      2.00000
     31     -32.3894      2.00000
     32     -32.3885      2.00000
     33     -32.3809      2.00000
     34     -32.3693      2.00000
     35     -32.3635      2.00000
     36     -32.3633      2.00000
     37     -32.3510      2.00000
     38     -32.3441      2.00000
     39     -32.3435      2.00000
     40     -32.3416      2.00000
     41     -32.3358      2.00000
     42     -32.3333      2.00000
     43     -32.3158      2.00000
     44     -30.5322      2.00000
     45     -30.5317      2.00000
     46     -30.4949      2.00000
     47     -30.4530      2.00000
     48     -30.4479      2.00000
     49     -30.3937      2.00000
     50     -30.3891      2.00000
     51     -30.3791      2.00000
     52     -30.3674      2.00000
     53     -30.3344      2.00000
     54     -30.3146      2.00000
     55     -30.3058      2.00000
     56     -30.2948      2.00000
     57     -30.2828      2.00000
     58     -30.2735      2.00000
     59     -30.2491      2.00000
     60     -30.2098      2.00000
     61     -30.1657      2.00000
     62     -18.6943      2.00000
     63     -18.5566      2.00000
     64     -18.5152      2.00000
     65     -18.4833      2.00000
     66     -18.4399      2.00000
     67     -18.2558      2.00000
     68     -18.0550      2.00000
     69     -17.9059      2.00000
     70     -17.8862      2.00000
     71     -17.8721      2.00000
     72     -17.8289      2.00000
     73     -17.7087      2.00000
     74     -17.6576      2.00000
     75     -17.5866      2.00000
     76     -17.4518      2.00000
     77     -17.3389      2.00000
     78     -17.2652      2.00000
     79     -17.1890      2.00000
     80     -17.0887      2.00000
     81     -17.0519      2.00000
     82     -16.9925      2.00000
     83     -16.9493      2.00000
     84     -16.9385      2.00000
     85     -16.5796      2.00000
     86     -16.4188      2.00000
     87     -16.3633      2.00000
     88     -16.3250      2.00000
     89     -16.2372      2.00000
     90     -16.1179      2.00000
     91     -16.1044      2.00000
     92     -16.0516      2.00000
     93     -16.0226      2.00000
     94     -16.0162      2.00000
     95     -15.9902      2.00000
     96     -15.9461      2.00000
     97     -15.8653      2.00000
     98     -15.8058      2.00000
     99     -15.6591      2.00000
    100     -15.5306      2.00000
    101     -15.5035      2.00000
    102     -15.4953      2.00000
    103     -15.4595      2.00000
    104     -15.4469      2.00000
    105     -15.4313      2.00000
    106     -15.4124      2.00000
    107     -15.3803      2.00000
    108     -15.3709      2.00000
    109     -15.3327      2.00000
    110     -15.3232      2.00000
    111     -15.3128      2.00000
    112     -15.2725      2.00000
    113     -15.2309      2.00000
    114     -15.2088      2.00000
    115     -15.1180      2.00000
    116     -15.0702      2.00000
    117     -14.4864      2.00000
    118     -14.4636      2.00000
    119     -14.4426      2.00000
    120     -14.3330      2.00000
    121     -14.2557      2.00000
    122     -14.2487      2.00000
    123     -13.9834      2.00000
    124     -13.8873      2.00000
    125     -13.8330      2.00000
    126     -13.8327      2.00000
    127     -13.8059      2.00000
    128     -13.7658      2.00000
    129     -13.7622      2.00000
    130     -13.7325      2.00000
    131     -13.7227      2.00000
    132     -13.6851      2.00000
    133     -13.6699      2.00000
    134     -13.6599      2.00000
    135     -13.5894      2.00000
    136     -13.5059      2.00000
    137     -13.3999      2.00000
    138      -4.3760      2.00000
    139      -4.0390      2.00000
    140      -3.7469      2.00000
    141      -3.6547      2.00000
    142      -3.5536      2.00000
    143      -3.3947      2.00000
    144      -3.1854      2.00000
    145      -3.0853      2.00000
    146      -3.0449      2.00000
    147      -2.9691      2.00000
    148      -2.8961      2.00000
    149      -2.8856      2.00000
    150      -2.8396      2.00000
    151      -2.8030      2.00000
    152      -2.7928      2.00000
    153      -2.7456      2.00000
    154      -2.7325      2.00000
    155      -2.6791      2.00000
    156      -2.6370      2.00000
    157      -2.6101      2.00000
    158      -2.5360      2.00000
    159      -2.5159      2.00000
    160      -2.4760      2.00000
    161      -2.4525      2.00000
    162      -2.4193      2.00000
    163      -2.3909      2.00000
    164      -2.3338      2.00000
    165      -2.2832      2.00000
    166      -2.2392      2.00000
    167      -2.2177      2.00000
    168      -2.1652      2.00000
    169      -2.1434      2.00000
    170      -2.1245      2.00000
    171      -2.0945      2.00000
    172      -2.0769      2.00000
    173      -2.0159      2.00000
    174      -1.9578      2.00000
    175      -1.9459      2.00000
    176      -1.9162      2.00000
    177      -1.8775      2.00000
    178      -1.8562      2.00000
    179      -1.8424      2.00000
    180      -1.8351      2.00000
    181      -1.7732      2.00000
    182      -1.7608      2.00000
    183      -1.7110      2.00000
    184      -1.6947      2.00000
    185      -1.6700      2.00000
    186      -1.6541      2.00000
    187      -1.6428      2.00000
    188      -1.6363      2.00000
    189      -1.6009      2.00000
    190      -1.5585      2.00000
    191      -1.5346      2.00000
    192      -1.5156      2.00000
    193      -1.4760      2.00000
    194      -1.4652      2.00000
    195      -1.4383      2.00000
    196      -1.4180      2.00000
    197      -1.4139      2.00000
    198      -1.4050      2.00000
    199      -1.3158      2.00000
    200      -1.2835      2.00000
    201      -1.2785      2.00000
    202      -1.1816      2.00000
    203      -1.1197      2.00000
    204      -1.1072      2.00000
    205      -1.0303      2.00000
    206      -1.0044      2.00000
    207      -0.9990      2.00000
    208      -0.9829      2.00000
    209      -0.9575      2.00000
    210      -0.8992      2.00000
    211      -0.8922      2.00000
    212      -0.8304      2.00000
    213      -0.8000      2.00000
    214      -0.7731      2.00000
    215      -0.7550      2.00000
    216      -0.6505      2.00000
    217      -0.6186      2.00000
    218      -0.6043      2.00000
    219      -0.5924      2.00000
    220      -0.5351      2.00000
    221      -0.4551      2.00000
    222      -0.4150      2.00000
    223      -0.4118      2.00000
    224      -0.3204      2.00000
    225      -0.2880      2.00000
    226      -0.2731      2.00000
    227      -0.1861      2.00000
    228      -0.1708      2.00000
    229      -0.1308      2.00000
    230      -0.0422      2.00000
    231       0.0198      2.00000
    232       0.1304      2.00000
    233       0.1442      2.00000
    234       0.1847      2.00000
    235       0.1932      2.00000
    236       0.2051      2.00000
    237       0.2557      2.00000
    238       0.3269      2.00000
    239       0.3674      2.00000
    240       0.4071      2.00000
    241       0.4298      2.00000
    242       0.5198      2.00000
    243       0.5211      2.00000
    244       0.5677      2.00000
    245       0.6515      2.00000
    246       0.6673      2.00000
    247       0.8446      2.00000
    248       0.8836      2.00000
    249       2.9138      2.00000
    250       3.2960      2.00000
    251       3.5789      2.00000
    252       3.6588      1.99998
    253       3.7009      1.99974
    254       3.7203      1.99927
    255       3.7785      1.98940
    256       3.8238      1.94456
    257       3.8565      1.85374
    258       3.8677      1.80441
    259       3.8883      1.68456
    260       4.0054      0.51357
    261       4.1035      0.04139
    262       4.1874      0.00125
    263       4.1941      0.00090
    264       4.3284      0.00000
    265       4.3637      0.00000
    266       4.3835      0.00000
    267       4.4204      0.00000
    268       4.4413      0.00000
    269       4.4836      0.00000
    270       4.5081      0.00000
    271       4.5317      0.00000
    272       4.5517      0.00000
    273       4.6329      0.00000
    274       4.6545      0.00000
    275       4.8090      0.00000
    276       4.8269      0.00000
    277       4.9335      0.00000
    278       5.0090      0.00000
    279       5.0100      0.00000
    280       5.1558      0.00000
    281       5.1743      0.00000
    282       5.2840      0.00000
    283       5.4370      0.00000
    284       5.4900      0.00000
    285       5.6649      0.00000
    286       5.6722      0.00000
    287       5.7097      0.00000
    288       5.9770      0.00000
    289       6.0384      0.00000
    290       6.2522      0.00000
    291       6.2746      0.00000
    292       6.2818      0.00000
    293       6.4846      0.00000
    294       6.4973      0.00000
    295       6.5940      0.00000
    296       6.6033      0.00000
    297       6.6462      0.00000
    298       6.6982      0.00000
    299       6.7023      0.00000
    300       6.7329      0.00000
    301       6.7649      0.00000
    302       6.8524      0.00000
    303       6.9453      0.00000
    304       6.9817      0.00000

 k-point     4 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1     -57.2750      2.00000
      2     -57.2607      2.00000
      3     -57.2345      2.00000
      4     -57.2148      2.00000
      5     -57.2094      2.00000
      6     -57.1739      2.00000
      7     -55.0383      2.00000
      8     -54.9744      2.00000
      9     -54.8402      2.00000
     10     -54.8224      2.00000
     11     -54.8088      2.00000
     12     -54.7635      2.00000
     13     -34.4832      2.00000
     14     -34.2233      2.00000
     15     -34.1849      2.00000
     16     -34.1734      2.00000
     17     -34.1377      2.00000
     18     -33.9492      2.00000
     19     -33.2859      2.00000
     20     -33.1599      2.00000
     21     -32.7160      2.00000
     22     -32.5835      2.00000
     23     -32.5585      2.00000
     24     -32.5261      2.00000
     25     -32.5010      2.00000
     26     -32.4952      2.00000
     27     -32.4558      2.00000
     28     -32.4438      2.00000
     29     -32.4237      2.00000
     30     -32.4108      2.00000
     31     -32.4022      2.00000
     32     -32.3937      2.00000
     33     -32.3878      2.00000
     34     -32.3836      2.00000
     35     -32.3768      2.00000
     36     -32.3625      2.00000
     37     -32.3605      2.00000
     38     -32.3488      2.00000
     39     -32.3427      2.00000
     40     -32.3408      2.00000
     41     -32.3349      2.00000
     42     -32.3346      2.00000
     43     -32.3179      2.00000
     44     -30.6080      2.00000
     45     -30.6023      2.00000
     46     -30.4943      2.00000
     47     -30.4641      2.00000
     48     -30.4550      2.00000
     49     -30.4508      2.00000
     50     -30.4455      2.00000
     51     -30.4432      2.00000
     52     -30.4111      2.00000
     53     -30.3929      2.00000
     54     -30.3146      2.00000
     55     -30.3034      2.00000
     56     -30.2925      2.00000
     57     -30.2804      2.00000
     58     -30.2726      2.00000
     59     -30.2467      2.00000
     60     -30.2079      2.00000
     61     -30.1638      2.00000
     62     -18.6323      2.00000
     63     -18.5126      2.00000
     64     -18.4711      2.00000
     65     -18.4365      2.00000
     66     -18.3930      2.00000
     67     -18.2113      2.00000
     68     -17.7786      2.00000
     69     -17.7554      2.00000
     70     -17.6529      2.00000
     71     -17.6168      2.00000
     72     -17.5763      2.00000
     73     -17.5259      2.00000
     74     -17.4936      2.00000
     75     -17.4684      2.00000
     76     -17.3634      2.00000
     77     -17.3334      2.00000
     78     -17.2419      2.00000
     79     -17.1782      2.00000
     80     -17.1422      2.00000
     81     -17.0579      2.00000
     82     -16.9610      2.00000
     83     -16.8760      2.00000
     84     -16.7994      2.00000
     85     -16.6046      2.00000
     86     -16.5944      2.00000
     87     -16.3340      2.00000
     88     -16.3265      2.00000
     89     -16.2537      2.00000
     90     -16.1221      2.00000
     91     -16.0849      2.00000
     92     -16.0414      2.00000
     93     -16.0337      2.00000
     94     -15.9758      2.00000
     95     -15.9515      2.00000
     96     -15.9407      2.00000
     97     -15.9145      2.00000
     98     -15.8073      2.00000
     99     -15.6483      2.00000
    100     -15.6349      2.00000
    101     -15.4957      2.00000
    102     -15.4828      2.00000
    103     -15.4476      2.00000
    104     -15.4330      2.00000
    105     -15.4210      2.00000
    106     -15.3992      2.00000
    107     -15.3389      2.00000
    108     -15.2811      2.00000
    109     -15.2501      2.00000
    110     -15.2286      2.00000
    111     -15.2204      2.00000
    112     -15.2178      2.00000
    113     -15.1889      2.00000
    114     -15.1457      2.00000
    115     -15.0860      2.00000
    116     -15.0139      2.00000
    117     -14.4838      2.00000
    118     -14.4748      2.00000
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    120     -14.2866      2.00000
    121     -14.2135      2.00000
    122     -14.0738      2.00000
    123     -13.9695      2.00000
    124     -13.8533      2.00000
    125     -13.8190      2.00000
    126     -13.7922      2.00000
    127     -13.7778      2.00000
    128     -13.7504      2.00000
    129     -13.7482      2.00000
    130     -13.7080      2.00000
    131     -13.6989      2.00000
    132     -13.6236      2.00000
    133     -13.5986      2.00000
    134     -13.5953      2.00000
    135     -13.5133      2.00000
    136     -13.4854      2.00000
    137     -13.4475      2.00000
    138      -4.4020      2.00000
    139      -4.2715      2.00000
    140      -4.1203      2.00000
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    142      -3.9066      2.00000
    143      -3.8706      2.00000
    144      -3.7884      2.00000
    145      -3.7469      2.00000
    146      -3.7117      2.00000
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    148      -3.6212      2.00000
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    150      -3.3449      2.00000
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    157      -2.8090      2.00000
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    160      -2.6434      2.00000
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    165      -2.5237      2.00000
    166      -2.4705      2.00000
    167      -2.4633      2.00000
    168      -2.4112      2.00000
    169      -2.3920      2.00000
    170      -2.3483      2.00000
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    175      -2.1737      2.00000
    176      -2.1698      2.00000
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    178      -2.1095      2.00000
    179      -2.0916      2.00000
    180      -2.0758      2.00000
    181      -2.0669      2.00000
    182      -2.0475      2.00000
    183      -1.9671      2.00000
    184      -1.9499      2.00000
    185      -1.9441      2.00000
    186      -1.8563      2.00000
    187      -1.8328      2.00000
    188      -1.8253      2.00000
    189      -1.7576      2.00000
    190      -1.7269      2.00000
    191      -1.6762      2.00000
    192      -1.6276      2.00000
    193      -1.6154      2.00000
    194      -1.5701      2.00000
    195      -1.5498      2.00000
    196      -1.4756      2.00000
    197      -1.4754      2.00000
    198      -1.4694      2.00000
    199      -1.4227      2.00000
    200      -1.4163      2.00000
    201      -1.3982      2.00000
    202      -1.3499      2.00000
    203      -1.2069      2.00000
    204      -1.1484      2.00000
    205      -1.1023      2.00000
    206      -1.0581      2.00000
    207      -1.0526      2.00000
    208      -0.9996      2.00000
    209      -0.9979      2.00000
    210      -0.9841      2.00000
    211      -0.9078      2.00000
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    215      -0.7675      2.00000
    216      -0.7191      2.00000
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    243       0.5522      2.00000
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    245       0.7334      2.00000
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    250       3.3801      2.00000
    251       3.8114      1.96348
    252       4.0463      0.21803
    253       4.2312      0.00012
    254       4.3653      0.00000
    255       4.4150      0.00000
    256       4.4162      0.00000
    257       4.4995      0.00000
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    260       4.5865      0.00000
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    300       7.1079      0.00000
    301       7.1683      0.00000
    302       7.2052      0.00000
    303       7.3775      0.00000
    304       7.4224      0.00000

 k-point     5 :       0.3636    0.0000    0.0000
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      2     -57.2603      2.00000
      3     -57.2341      2.00000
      4     -57.2144      2.00000
      5     -57.2089      2.00000
      6     -57.1735      2.00000
      7     -55.0371      2.00000
      8     -54.9731      2.00000
      9     -54.8390      2.00000
     10     -54.8212      2.00000
     11     -54.8076      2.00000
     12     -54.7622      2.00000
     13     -34.4787      2.00000
     14     -34.2184      2.00000
     15     -34.1801      2.00000
     16     -34.1682      2.00000
     17     -34.1326      2.00000
     18     -33.9440      2.00000
     19     -33.2819      2.00000
     20     -33.1550      2.00000
     21     -32.7114      2.00000
     22     -32.5803      2.00000
     23     -32.5603      2.00000
     24     -32.5254      2.00000
     25     -32.5031      2.00000
     26     -32.4901      2.00000
     27     -32.4700      2.00000
     28     -32.4553      2.00000
     29     -32.4360      2.00000
     30     -32.4146      2.00000
     31     -32.4100      2.00000
     32     -32.4056      2.00000
     33     -32.3981      2.00000
     34     -32.3870      2.00000
     35     -32.3806      2.00000
     36     -32.3725      2.00000
     37     -32.3617      2.00000
     38     -32.3560      2.00000
     39     -32.3420      2.00000
     40     -32.3401      2.00000
     41     -32.3341      2.00000
     42     -32.3338      2.00000
     43     -32.3207      2.00000
     44     -30.6758      2.00000
     45     -30.6656      2.00000
     46     -30.5314      2.00000
     47     -30.5230      2.00000
     48     -30.5110      2.00000
     49     -30.4937      2.00000
     50     -30.4797      2.00000
     51     -30.4487      2.00000
     52     -30.4432      2.00000
     53     -30.3924      2.00000
     54     -30.3146      2.00000
     55     -30.3012      2.00000
     56     -30.2903      2.00000
     57     -30.2782      2.00000
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     59     -30.2444      2.00000
     60     -30.2063      2.00000
     61     -30.1620      2.00000
     62     -18.6376      2.00000
     63     -18.5536      2.00000
     64     -18.4715      2.00000
     65     -18.3971      2.00000
     66     -18.3379      2.00000
     67     -18.1808      2.00000
     68     -17.7805      2.00000
     69     -17.6710      2.00000
     70     -17.5423      2.00000
     71     -17.4492      2.00000
     72     -17.3998      2.00000
     73     -17.3191      2.00000
     74     -17.3106      2.00000
     75     -17.2551      2.00000
     76     -17.2175      2.00000
     77     -17.1818      2.00000
     78     -17.1472      2.00000
     79     -17.1163      2.00000
     80     -17.0753      2.00000
     81     -16.9831      2.00000
     82     -16.9451      2.00000
     83     -16.7982      2.00000
     84     -16.7182      2.00000
     85     -16.6468      2.00000
     86     -16.5733      2.00000
     87     -16.3198      2.00000
     88     -16.3165      2.00000
     89     -16.2479      2.00000
     90     -16.1195      2.00000
     91     -16.0725      2.00000
     92     -16.0281      2.00000
     93     -16.0075      2.00000
     94     -15.9999      2.00000
     95     -15.9309      2.00000
     96     -15.9163      2.00000
     97     -15.8459      2.00000
     98     -15.8004      2.00000
     99     -15.6917      2.00000
    100     -15.6383      2.00000
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    206      -1.1645      2.00000
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    239       0.2093      2.00000
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    250       3.4595      2.00000
    251       3.8773      1.75352
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    286       6.0295      0.00000
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    300       7.5440      0.00000
    301       7.5778      0.00000
    302       7.6972      0.00000
    303       7.6997      0.00000
    304       7.7436      0.00000

 k-point     6 :       0.4545    0.0000    0.0000
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      2     -57.2600      2.00000
      3     -57.2338      2.00000
      4     -57.2141      2.00000
      5     -57.2087      2.00000
      6     -57.1732      2.00000
      7     -55.0364      2.00000
      8     -54.9724      2.00000
      9     -54.8382      2.00000
     10     -54.8205      2.00000
     11     -54.8069      2.00000
     12     -54.7615      2.00000
     13     -34.4760      2.00000
     14     -34.2154      2.00000
     15     -34.1772      2.00000
     16     -34.1650      2.00000
     17     -34.1296      2.00000
     18     -33.9410      2.00000
     19     -33.2796      2.00000
     20     -33.1522      2.00000
     21     -32.7095      2.00000
     22     -32.5804      2.00000
     23     -32.5638      2.00000
     24     -32.5238      2.00000
     25     -32.5100      2.00000
     26     -32.4796      2.00000
     27     -32.4744      2.00000
     28     -32.4643      2.00000
     29     -32.4382      2.00000
     30     -32.4285      2.00000
     31     -32.4096      2.00000
     32     -32.4088      2.00000
     33     -32.4062      2.00000
     34     -32.3870      2.00000
     35     -32.3866      2.00000
     36     -32.3752      2.00000
     37     -32.3634      2.00000
     38     -32.3613      2.00000
     39     -32.3416      2.00000
     40     -32.3396      2.00000
     41     -32.3337      2.00000
     42     -32.3319      2.00000
     43     -32.3233      2.00000
     44     -30.7154      2.00000
     45     -30.7026      2.00000
     46     -30.5706      2.00000
     47     -30.5627      2.00000
     48     -30.5505      2.00000
     49     -30.5196      2.00000
     50     -30.4934      2.00000
     51     -30.4475      2.00000
     52     -30.4419      2.00000
     53     -30.3921      2.00000
     54     -30.3146      2.00000
     55     -30.2999      2.00000
     56     -30.2889      2.00000
     57     -30.2769      2.00000
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     59     -30.2431      2.00000
     60     -30.2053      2.00000
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     63     -18.5809      2.00000
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     65     -18.3869      2.00000
     66     -18.3062      2.00000
     67     -18.1623      2.00000
     68     -17.7845      2.00000
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     70     -17.5599      2.00000
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     87     -16.3251      2.00000
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    250       3.5091      2.00000
    251       3.9172      1.44757
    252       4.1199      0.02305
    253       4.3113      0.00000
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    256       4.8961      0.00000
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    301       7.8235      0.00000
    302       7.8924      0.00000
    303       7.9374      0.00000
    304       8.0194      0.00000

 k-point     7 :       0.0909    0.0909    0.0000
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      2     -57.2614      2.00000
      3     -57.2352      2.00000
      4     -57.2155      2.00000
      5     -57.2101      2.00000
      6     -57.1746      2.00000
      7     -55.0402      2.00000
      8     -54.9764      2.00000
      9     -54.8422      2.00000
     10     -54.8244      2.00000
     11     -54.8108      2.00000
     12     -54.7655      2.00000
     13     -34.4904      2.00000
     14     -34.2313      2.00000
     15     -34.1926      2.00000
     16     -34.1818      2.00000
     17     -34.1459      2.00000
     18     -33.9574      2.00000
     19     -33.2925      2.00000
     20     -33.1679      2.00000
     21     -32.7258      2.00000
     22     -32.5938      2.00000
     23     -32.5656      2.00000
     24     -32.5340      2.00000
     25     -32.4943      2.00000
     26     -32.4853      2.00000
     27     -32.4349      2.00000
     28     -32.4189      2.00000
     29     -32.4159      2.00000
     30     -32.3956      2.00000
     31     -32.3951      2.00000
     32     -32.3824      2.00000
     33     -32.3702      2.00000
     34     -32.3695      2.00000
     35     -32.3590      2.00000
     36     -32.3505      2.00000
     37     -32.3505      2.00000
     38     -32.3486      2.00000
     39     -32.3432      2.00000
     40     -32.3420      2.00000
     41     -32.3377      2.00000
     42     -32.3305      2.00000
     43     -32.3148      2.00000
     44     -30.4957      2.00000
     45     -30.4757      2.00000
     46     -30.4752      2.00000
     47     -30.4724      2.00000
     48     -30.4721      2.00000
     49     -30.3939      2.00000
     50     -30.3299      2.00000
     51     -30.3297      2.00000
     52     -30.3193      2.00000
     53     -30.3191      2.00000
     54     -30.3145      2.00000
     55     -30.3072      2.00000
     56     -30.3072      2.00000
     57     -30.2743      2.00000
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     59     -30.2732      2.00000
     60     -30.2106      2.00000
     61     -30.1666      2.00000
     62     -18.7427      2.00000
     63     -18.6176      2.00000
     64     -18.5520      2.00000
     65     -18.4869      2.00000
     66     -18.4387      2.00000
     67     -18.2687      2.00000
     68     -18.1900      2.00000
     69     -18.0476      2.00000
     70     -18.0266      2.00000
     71     -18.0084      2.00000
     72     -17.9680      2.00000
     73     -17.7947      2.00000
     74     -17.7005      2.00000
     75     -17.5634      2.00000
     76     -17.4340      2.00000
     77     -17.3402      2.00000
     78     -17.3161      2.00000
     79     -17.1528      2.00000
     80     -17.1157      2.00000
     81     -17.0303      2.00000
     82     -16.9937      2.00000
     83     -16.9892      2.00000
     84     -16.9615      2.00000
     85     -16.5465      2.00000
     86     -16.3822      2.00000
     87     -16.3219      2.00000
     88     -16.2910      2.00000
     89     -16.2182      2.00000
     90     -16.1351      2.00000
     91     -16.0911      2.00000
     92     -16.0470      2.00000
     93     -16.0331      2.00000
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     95     -15.9912      2.00000
     96     -15.9435      2.00000
     97     -15.8228      2.00000
     98     -15.8027      2.00000
     99     -15.6805      2.00000
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    128     -13.7915      2.00000
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    240       0.5069      2.00000
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    242       0.5638      2.00000
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    244       0.6445      2.00000
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    249       3.0485      2.00000
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    256       3.4330      2.00000
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    258       3.4895      2.00000
    259       3.8154      1.95812
    260       3.8303      1.93181
    261       3.9710      0.86772
    262       4.0451      0.22452
    263       4.0687      0.12153
    264       4.0907      0.06295
    265       4.1097      0.03338
    266       4.1499      0.00702
    267       4.1922      0.00098
    268       4.2333      0.00011
    269       4.2496      0.00004
    270       4.2554      0.00003
    271       4.2854      0.00000
    272       4.4271      0.00000
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    275       4.6491      0.00000
    276       4.7891      0.00000
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    290       6.0160      0.00000
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    297       6.5608      0.00000
    298       6.5765      0.00000
    299       6.5897      0.00000
    300       6.6084      0.00000
    301       6.6197      0.00000
    302       6.6248      0.00000
    303       6.6280      0.00000
    304       6.7143      0.00000

 k-point     8 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
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      2     -57.2611      2.00000
      3     -57.2349      2.00000
      4     -57.2151      2.00000
      5     -57.2097      2.00000
      6     -57.1743      2.00000
      7     -55.0392      2.00000
      8     -54.9753      2.00000
      9     -54.8412      2.00000
     10     -54.8234      2.00000
     11     -54.8098      2.00000
     12     -54.7645      2.00000
     13     -34.4867      2.00000
     14     -34.2271      2.00000
     15     -34.1886      2.00000
     16     -34.1775      2.00000
     17     -34.1417      2.00000
     18     -33.9531      2.00000
     19     -33.2888      2.00000
     20     -33.1635      2.00000
     21     -32.7201      2.00000
     22     -32.5874      2.00000
     23     -32.5598      2.00000
     24     -32.5285      2.00000
     25     -32.4975      2.00000
     26     -32.4896      2.00000
     27     -32.4425      2.00000
     28     -32.4309      2.00000
     29     -32.4170      2.00000
     30     -32.4086      2.00000
     31     -32.3968      2.00000
     32     -32.3881      2.00000
     33     -32.3811      2.00000
     34     -32.3722      2.00000
     35     -32.3677      2.00000
     36     -32.3629      2.00000
     37     -32.3547      2.00000
     38     -32.3517      2.00000
     39     -32.3499      2.00000
     40     -32.3425      2.00000
     41     -32.3382      2.00000
     42     -32.3301      2.00000
     43     -32.3157      2.00000
     44     -30.5317      2.00000
     45     -30.5311      2.00000
     46     -30.4947      2.00000
     47     -30.4738      2.00000
     48     -30.4705      2.00000
     49     -30.3933      2.00000
     50     -30.3885      2.00000
     51     -30.3785      2.00000
     52     -30.3667      2.00000
     53     -30.3338      2.00000
     54     -30.3280      2.00000
     55     -30.3174      2.00000
     56     -30.3143      2.00000
     57     -30.3054      2.00000
     58     -30.2732      2.00000
     59     -30.2718      2.00000
     60     -30.2092      2.00000
     61     -30.1651      2.00000
     62     -18.6124      2.00000
     63     -18.4746      2.00000
     64     -18.4338      2.00000
     65     -18.4055      2.00000
     66     -18.3607      2.00000
     67     -18.1773      2.00000
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     69     -17.8906      2.00000
     70     -17.8720      2.00000
     71     -17.8564      2.00000
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     87     -16.3710      2.00000
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    175      -1.9578      2.00000
    176      -1.8741      2.00000
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    178      -1.8457      2.00000
    179      -1.8015      2.00000
    180      -1.7870      2.00000
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    182      -1.7257      2.00000
    183      -1.7068      2.00000
    184      -1.6964      2.00000
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    188      -1.5789      2.00000
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    190      -1.5329      2.00000
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    192      -1.5084      2.00000
    193      -1.4933      2.00000
    194      -1.4874      2.00000
    195      -1.4793      2.00000
    196      -1.4662      2.00000
    197      -1.4205      2.00000
    198      -1.3953      2.00000
    199      -1.3437      2.00000
    200      -1.3194      2.00000
    201      -1.2946      2.00000
    202      -1.2675      2.00000
    203      -1.2304      2.00000
    204      -1.2086      2.00000
    205      -1.1934      2.00000
    206      -1.1435      2.00000
    207      -1.1231      2.00000
    208      -1.1134      2.00000
    209      -1.0996      2.00000
    210      -1.0561      2.00000
    211      -1.0004      2.00000
    212      -0.9708      2.00000
    213      -0.9597      2.00000
    214      -0.9186      2.00000
    215      -0.8926      2.00000
    216      -0.8156      2.00000
    217      -0.7342      2.00000
    218      -0.6574      2.00000
    219      -0.5591      2.00000
    220      -0.5181      2.00000
    221      -0.4826      2.00000
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    225      -0.3340      2.00000
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    227      -0.2014      2.00000
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    229      -0.0900      2.00000
    230      -0.0682      2.00000
    231       0.0177      2.00000
    232       0.0933      2.00000
    233       0.1009      2.00000
    234       0.1598      2.00000
    235       0.1932      2.00000
    236       0.2328      2.00000
    237       0.2985      2.00000
    238       0.3247      2.00000
    239       0.3704      2.00000
    240       0.4221      2.00000
    241       0.4286      2.00000
    242       0.4874      2.00000
    243       0.5195      2.00000
    244       0.5534      2.00000
    245       0.6039      2.00000
    246       0.6161      2.00000
    247       0.7170      2.00000
    248       0.8713      2.00000
    249       3.1393      2.00000
    250       3.4689      2.00000
    251       3.6830      1.99991
    252       3.7147      1.99946
    253       3.8372      1.91556
    254       3.8489      1.88148
    255       3.8891      1.67893
    256       3.9118      1.49767
    257       3.9642      0.94412
    258       4.0000      0.56404
    259       4.0381      0.26449
    260       4.1253      0.01882
    261       4.1561      0.00538
    262       4.2375      0.00008
    263       4.2906      0.00000
    264       4.4154      0.00000
    265       4.4344      0.00000
    266       4.4546      0.00000
    267       4.4740      0.00000
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    269       4.5479      0.00000
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    271       4.6026      0.00000
    272       4.6500      0.00000
    273       4.6724      0.00000
    274       4.6952      0.00000
    275       4.8324      0.00000
    276       4.8754      0.00000
    277       4.9770      0.00000
    278       5.0441      0.00000
    279       5.0656      0.00000
    280       5.1752      0.00000
    281       5.2112      0.00000
    282       5.3034      0.00000
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    284       5.5052      0.00000
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    286       5.7188      0.00000
    287       5.7563      0.00000
    288       6.0588      0.00000
    289       6.1766      0.00000
    290       6.3392      0.00000
    291       6.4051      0.00000
    292       6.4767      0.00000
    293       6.6080      0.00000
    294       6.6664      0.00000
    295       6.7186      0.00000
    296       6.7729      0.00000
    297       6.8182      0.00000
    298       6.9059      0.00000
    299       6.9438      0.00000
    300       6.9633      0.00000
    301       6.9944      0.00000
    302       7.0216      0.00000
    303       7.0529      0.00000
    304       7.0814      0.00000

 k-point     9 :       0.2727    0.0909    0.0000
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      2     -57.2606      2.00000
      3     -57.2344      2.00000
      4     -57.2147      2.00000
      5     -57.2092      2.00000
      6     -57.1738      2.00000
      7     -55.0379      2.00000
      8     -54.9740      2.00000
      9     -54.8398      2.00000
     10     -54.8221      2.00000
     11     -54.8085      2.00000
     12     -54.7631      2.00000
     13     -34.4818      2.00000
     14     -34.2217      2.00000
     15     -34.1833      2.00000
     16     -34.1718      2.00000
     17     -34.1362      2.00000
     18     -33.9475      2.00000
     19     -33.2841      2.00000
     20     -33.1580      2.00000
     21     -32.7134      2.00000
     22     -32.5804      2.00000
     23     -32.5557      2.00000
     24     -32.5230      2.00000
     25     -32.4978      2.00000
     26     -32.4958      2.00000
     27     -32.4558      2.00000
     28     -32.4449      2.00000
     29     -32.4245      2.00000
     30     -32.4164      2.00000
     31     -32.4031      2.00000
     32     -32.3977      2.00000
     33     -32.3905      2.00000
     34     -32.3837      2.00000
     35     -32.3770      2.00000
     36     -32.3713      2.00000
     37     -32.3605      2.00000
     38     -32.3534      2.00000
     39     -32.3531      2.00000
     40     -32.3438      2.00000
     41     -32.3399      2.00000
     42     -32.3314      2.00000
     43     -32.3178      2.00000
     44     -30.6075      2.00000
     45     -30.6018      2.00000
     46     -30.4940      2.00000
     47     -30.4716      2.00000
     48     -30.4681      2.00000
     49     -30.4636      2.00000
     50     -30.4545      2.00000
     51     -30.4427      2.00000
     52     -30.4106      2.00000
     53     -30.3924      2.00000
     54     -30.3258      2.00000
     55     -30.3151      2.00000
     56     -30.3141      2.00000
     57     -30.3031      2.00000
     58     -30.2720      2.00000
     59     -30.2696      2.00000
     60     -30.2073      2.00000
     61     -30.1631      2.00000
     62     -18.5388      2.00000
     63     -18.4274      2.00000
     64     -18.3801      2.00000
     65     -18.3427      2.00000
     66     -18.2998      2.00000
     67     -18.1211      2.00000
     68     -17.7686      2.00000
     69     -17.7439      2.00000
     70     -17.6447      2.00000
     71     -17.6004      2.00000
     72     -17.5652      2.00000
     73     -17.5235      2.00000
     74     -17.4848      2.00000
     75     -17.4657      2.00000
     76     -17.3426      2.00000
     77     -17.3326      2.00000
     78     -17.2273      2.00000
     79     -17.1371      2.00000
     80     -17.1296      2.00000
     81     -17.0239      2.00000
     82     -16.9246      2.00000
     83     -16.8358      2.00000
     84     -16.7553      2.00000
     85     -16.5902      2.00000
     86     -16.5855      2.00000
     87     -16.3428      2.00000
     88     -16.3225      2.00000
     89     -16.2414      2.00000
     90     -16.1100      2.00000
     91     -16.0848      2.00000
     92     -16.0321      2.00000
     93     -16.0222      2.00000
     94     -15.9756      2.00000
     95     -15.9638      2.00000
     96     -15.9386      2.00000
     97     -15.9134      2.00000
     98     -15.8158      2.00000
     99     -15.6668      2.00000
    100     -15.6355      2.00000
    101     -15.5102      2.00000
    102     -15.4929      2.00000
    103     -15.4709      2.00000
    104     -15.4622      2.00000
    105     -15.4266      2.00000
    106     -15.4184      2.00000
    107     -15.3558      2.00000
    108     -15.2881      2.00000
    109     -15.2509      2.00000
    110     -15.2364      2.00000
    111     -15.2148      2.00000
    112     -15.2111      2.00000
    113     -15.1829      2.00000
    114     -15.1417      2.00000
    115     -15.0945      2.00000
    116     -15.0052      2.00000
    117     -14.5277      2.00000
    118     -14.4442      2.00000
    119     -14.4360      2.00000
    120     -14.3039      2.00000
    121     -14.2086      2.00000
    122     -14.0798      2.00000
    123     -13.9762      2.00000
    124     -13.8648      2.00000
    125     -13.8346      2.00000
    126     -13.8017      2.00000
    127     -13.7744      2.00000
    128     -13.7661      2.00000
    129     -13.7448      2.00000
    130     -13.7420      2.00000
    131     -13.6951      2.00000
    132     -13.6309      2.00000
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    134     -13.5856      2.00000
    135     -13.5094      2.00000
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    138      -4.4018      2.00000
    139      -4.2467      2.00000
    140      -4.1152      2.00000
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    142      -3.9144      2.00000
    143      -3.8757      2.00000
    144      -3.8076      2.00000
    145      -3.7624      2.00000
    146      -3.7165      2.00000
    147      -3.6805      2.00000
    148      -3.6211      2.00000
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    150      -3.3482      2.00000
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    152      -3.2175      2.00000
    153      -3.0956      2.00000
    154      -3.0567      2.00000
    155      -3.0257      2.00000
    156      -2.9932      2.00000
    157      -2.9743      2.00000
    158      -2.9719      2.00000
    159      -2.9293      2.00000
    160      -2.8675      2.00000
    161      -2.8585      2.00000
    162      -2.7841      2.00000
    163      -2.7334      2.00000
    164      -2.6612      2.00000
    165      -2.6361      2.00000
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    196      -1.5414      2.00000
    197      -1.5230      2.00000
    198      -1.5096      2.00000
    199      -1.5041      2.00000
    200      -1.4561      2.00000
    201      -1.3859      2.00000
    202      -1.3780      2.00000
    203      -1.3468      2.00000
    204      -1.3247      2.00000
    205      -1.3052      2.00000
    206      -1.2391      2.00000
    207      -1.2099      2.00000
    208      -1.1985      2.00000
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    210      -1.0862      2.00000
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    219      -0.7635      2.00000
    220      -0.6940      2.00000
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    232      -0.0598      2.00000
    233       0.0221      2.00000
    234       0.0268      2.00000
    235       0.1041      2.00000
    236       0.1849      2.00000
    237       0.1912      2.00000
    238       0.2244      2.00000
    239       0.2626      2.00000
    240       0.3105      2.00000
    241       0.3584      2.00000
    242       0.4740      2.00000
    243       0.5091      2.00000
    244       0.6004      2.00000
    245       0.6919      2.00000
    246       0.7812      2.00000
    247       0.8601      2.00000
    248       0.9319      2.00000
    249       3.2298      2.00000
    250       3.5568      2.00000
    251       3.9412      1.20173
    252       4.1732      0.00248
    253       4.3335      0.00000
    254       4.4255      0.00000
    255       4.4546      0.00000
    256       4.5044      0.00000
    257       4.5468      0.00000
    258       4.5776      0.00000
    259       4.6232      0.00000
    260       4.6394      0.00000
    261       4.6722      0.00000
    262       4.6997      0.00000
    263       4.7337      0.00000
    264       4.7446      0.00000
    265       4.7710      0.00000
    266       4.8843      0.00000
    267       4.9083      0.00000
    268       4.9103      0.00000
    269       4.9313      0.00000
    270       4.9970      0.00000
    271       5.0116      0.00000
    272       5.0408      0.00000
    273       5.0572      0.00000
    274       5.0770      0.00000
    275       5.1018      0.00000
    276       5.1105      0.00000
    277       5.1736      0.00000
    278       5.2407      0.00000
    279       5.2999      0.00000
    280       5.3949      0.00000
    281       5.4641      0.00000
    282       5.4846      0.00000
    283       5.5803      0.00000
    284       5.6831      0.00000
    285       5.6958      0.00000
    286       5.8546      0.00000
    287       6.1608      0.00000
    288       6.4432      0.00000
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    290       6.6987      0.00000
    291       6.7712      0.00000
    292       6.7858      0.00000
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    294       7.0259      0.00000
    295       7.0457      0.00000
    296       7.1013      0.00000
    297       7.1827      0.00000
    298       7.2159      0.00000
    299       7.2534      0.00000
    300       7.2744      0.00000
    301       7.3006      0.00000
    302       7.3070      0.00000
    303       7.4617      0.00000
    304       7.5008      0.00000

 k-point    10 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1     -57.2745      2.00000
      2     -57.2602      2.00000
      3     -57.2340      2.00000
      4     -57.2142      2.00000
      5     -57.2088      2.00000
      6     -57.1733      2.00000
      7     -55.0368      2.00000
      8     -54.9727      2.00000
      9     -54.8386      2.00000
     10     -54.8208      2.00000
     11     -54.8072      2.00000
     12     -54.7619      2.00000
     13     -34.4773      2.00000
     14     -34.2168      2.00000
     15     -34.1785      2.00000
     16     -34.1666      2.00000
     17     -34.1311      2.00000
     18     -33.9424      2.00000
     19     -33.2799      2.00000
     20     -33.1530      2.00000
     21     -32.7084      2.00000
     22     -32.5766      2.00000
     23     -32.5568      2.00000
     24     -32.5219      2.00000
     25     -32.5029      2.00000
     26     -32.4872      2.00000
     27     -32.4702      2.00000
     28     -32.4558      2.00000
     29     -32.4365      2.00000
     30     -32.4166      2.00000
     31     -32.4148      2.00000
     32     -32.4064      2.00000
     33     -32.3999      2.00000
     34     -32.3921      2.00000
     35     -32.3813      2.00000
     36     -32.3756      2.00000
     37     -32.3674      2.00000
     38     -32.3579      2.00000
     39     -32.3513      2.00000
     40     -32.3454      2.00000
     41     -32.3405      2.00000
     42     -32.3331      2.00000
     43     -32.3208      2.00000
     44     -30.6754      2.00000
     45     -30.6652      2.00000
     46     -30.5309      2.00000
     47     -30.5225      2.00000
     48     -30.5106      2.00000
     49     -30.4932      2.00000
     50     -30.4792      2.00000
     51     -30.4696      2.00000
     52     -30.4660      2.00000
     53     -30.3917      2.00000
     54     -30.3237      2.00000
     55     -30.3139      2.00000
     56     -30.3130      2.00000
     57     -30.3009      2.00000
     58     -30.2710      2.00000
     59     -30.2674      2.00000
     60     -30.2056      2.00000
     61     -30.1613      2.00000
     62     -18.5450      2.00000
     63     -18.4666      2.00000
     64     -18.3789      2.00000
     65     -18.3007      2.00000
     66     -18.2386      2.00000
     67     -18.0858      2.00000
     68     -17.7530      2.00000
     69     -17.6476      2.00000
     70     -17.5203      2.00000
     71     -17.4400      2.00000
     72     -17.3740      2.00000
     73     -17.3035      2.00000
     74     -17.2841      2.00000
     75     -17.2476      2.00000
     76     -17.1917      2.00000
     77     -17.1832      2.00000
     78     -17.1265      2.00000
     79     -17.1013      2.00000
     80     -17.0353      2.00000
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     83     -16.7549      2.00000
     84     -16.6932      2.00000
     85     -16.6017      2.00000
     86     -16.5533      2.00000
     87     -16.3207      2.00000
     88     -16.3140      2.00000
     89     -16.2306      2.00000
     90     -16.1031      2.00000
     91     -16.0633      2.00000
     92     -16.0144      2.00000
     93     -15.9957      2.00000
     94     -15.9881      2.00000
     95     -15.9279      2.00000
     96     -15.9158      2.00000
     97     -15.8649      2.00000
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     99     -15.6766      2.00000
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    128     -13.7473      2.00000
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    130     -13.7134      2.00000
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    144      -4.5135      2.00000
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    148      -3.9520      2.00000
    149      -3.8512      2.00000
    150      -3.5403      2.00000
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    155      -3.2427      2.00000
    156      -3.2365      2.00000
    157      -3.1290      2.00000
    158      -3.0877      2.00000
    159      -3.0153      2.00000
    160      -2.9965      2.00000
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    198      -1.5612      2.00000
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    200      -1.5128      2.00000
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    202      -1.4633      2.00000
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    210      -1.2321      2.00000
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    212      -1.1706      2.00000
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    216      -1.0062      2.00000
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    240       0.2480      2.00000
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    245       0.6955      2.00000
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    247       1.0333      2.00000
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    249       3.3172      2.00000
    250       3.6385      1.99999
    251       4.0118      0.45740
    252       4.2200      0.00023
    253       4.3884      0.00000
    254       4.5622      0.00000
    255       4.7669      0.00000
    256       4.9471      0.00000
    257       5.0241      0.00000
    258       5.1188      0.00000
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    260       5.2277      0.00000
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    262       5.2802      0.00000
    263       5.2885      0.00000
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    284       5.9335      0.00000
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    286       6.0500      0.00000
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    288       6.7143      0.00000
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    290       6.8022      0.00000
    291       7.0024      0.00000
    292       7.0880      0.00000
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    297       7.4379      0.00000
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    299       7.5408      0.00000
    300       7.6360      0.00000
    301       7.6696      0.00000
    302       7.7707      0.00000
    303       7.7735      0.00000
    304       7.8639      0.00000

 k-point    11 :       0.4545    0.0909    0.0000
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      2     -57.2599      2.00000
      3     -57.2337      2.00000
      4     -57.2140      2.00000
      5     -57.2085      2.00000
      6     -57.1731      2.00000
      7     -55.0361      2.00000
      8     -54.9720      2.00000
      9     -54.8379      2.00000
     10     -54.8201      2.00000
     11     -54.8065      2.00000
     12     -54.7611      2.00000
     13     -34.4746      2.00000
     14     -34.2139      2.00000
     15     -34.1756      2.00000
     16     -34.1635      2.00000
     17     -34.1280      2.00000
     18     -33.9393      2.00000
     19     -33.2775      2.00000
     20     -33.1501      2.00000
     21     -32.7062      2.00000
     22     -32.5762      2.00000
     23     -32.5597      2.00000
     24     -32.5202      2.00000
     25     -32.5097      2.00000
     26     -32.4792      2.00000
     27     -32.4734      2.00000
     28     -32.4641      2.00000
     29     -32.4386      2.00000
     30     -32.4287      2.00000
     31     -32.4162      2.00000
     32     -32.4099      2.00000
     33     -32.4060      2.00000
     34     -32.3930      2.00000
     35     -32.3887      2.00000
     36     -32.3754      2.00000
     37     -32.3684      2.00000
     38     -32.3652      2.00000
     39     -32.3485      2.00000
     40     -32.3460      2.00000
     41     -32.3404      2.00000
     42     -32.3346      2.00000
     43     -32.3231      2.00000
     44     -30.7150      2.00000
     45     -30.7022      2.00000
     46     -30.5702      2.00000
     47     -30.5622      2.00000
     48     -30.5501      2.00000
     49     -30.5192      2.00000
     50     -30.4928      2.00000
     51     -30.4684      2.00000
     52     -30.4647      2.00000
     53     -30.3913      2.00000
     54     -30.3224      2.00000
     55     -30.3138      2.00000
     56     -30.3117      2.00000
     57     -30.2997      2.00000
     58     -30.2704      2.00000
     59     -30.2661      2.00000
     60     -30.2046      2.00000
     61     -30.1602      2.00000
     62     -18.5688      2.00000
     63     -18.4928      2.00000
     64     -18.3884      2.00000
     65     -18.2902      2.00000
     66     -18.2055      2.00000
     67     -18.0653      2.00000
     68     -17.7511      2.00000
     69     -17.6513      2.00000
     70     -17.5305      2.00000
     71     -17.3953      2.00000
     72     -17.3172      2.00000
     73     -17.2503      2.00000
     74     -17.2234      2.00000
     75     -17.1169      2.00000
     76     -17.1091      2.00000
     77     -17.0480      2.00000
     78     -17.0464      2.00000
     79     -16.9688      2.00000
     80     -16.9010      2.00000
     81     -16.9003      2.00000
     82     -16.7710      2.00000
     83     -16.7483      2.00000
     84     -16.7187      2.00000
     85     -16.5203      2.00000
     86     -16.4682      2.00000
     87     -16.3246      2.00000
     88     -16.3054      2.00000
     89     -16.2015      2.00000
     90     -16.0898      2.00000
     91     -16.0541      2.00000
     92     -16.0142      2.00000
     93     -15.9904      2.00000
     94     -15.9710      2.00000
     95     -15.9413      2.00000
     96     -15.8924      2.00000
     97     -15.8117      2.00000
     98     -15.7931      2.00000
     99     -15.6907      2.00000
    100     -15.6438      2.00000
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    105     -15.3955      2.00000
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    108     -15.2622      2.00000
    109     -15.1950      2.00000
    110     -15.1747      2.00000
    111     -15.1483      2.00000
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    114     -15.0784      2.00000
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    118     -14.4448      2.00000
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    120     -14.2926      2.00000
    121     -14.0982      2.00000
    122     -13.9579      2.00000
    123     -13.9009      2.00000
    124     -13.8896      2.00000
    125     -13.8016      2.00000
    126     -13.7887      2.00000
    127     -13.7674      2.00000
    128     -13.7489      2.00000
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    130     -13.6813      2.00000
    131     -13.6599      2.00000
    132     -13.5990      2.00000
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    138      -5.2390      2.00000
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    140      -5.0821      2.00000
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    143      -4.9499      2.00000
    144      -4.7609      2.00000
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    149      -3.9834      2.00000
    150      -3.6746      2.00000
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    160      -3.1164      2.00000
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    232      -0.1563      2.00000
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    234      -0.0602      2.00000
    235      -0.0431      2.00000
    236       0.0050      2.00000
    237       0.0509      2.00000
    238       0.0901      2.00000
    239       0.1369      2.00000
    240       0.2096      2.00000
    241       0.2650      2.00000
    242       0.3187      2.00000
    243       0.4732      2.00000
    244       0.5610      2.00000
    245       0.6590      2.00000
    246       0.8698      2.00000
    247       1.1205      2.00000
    248       1.3186      2.00000
    249       3.3716      2.00000
    250       3.6887      1.99987
    251       4.0537      0.18158
    252       4.2480      0.00004
    253       4.4198      0.00000
    254       4.5928      0.00000
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    256       4.9736      0.00000
    257       5.1416      0.00000
    258       5.2753      0.00000
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    260       5.4987      0.00000
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    262       5.5862      0.00000
    263       5.6084      0.00000
    264       5.6093      0.00000
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    266       5.6963      0.00000
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    273       5.7508      0.00000
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    275       5.7764      0.00000
    276       5.7924      0.00000
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    278       5.8135      0.00000
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    280       5.8854      0.00000
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    282       6.0363      0.00000
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    297       7.7252      0.00000
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    299       7.8574      0.00000
    300       7.8684      0.00000
    301       7.9218      0.00000
    302       7.9694      0.00000
    303       7.9948      0.00000
    304       8.0801      0.00000

 k-point    12 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -57.2750      2.00000
      2     -57.2607      2.00000
      3     -57.2345      2.00000
      4     -57.2148      2.00000
      5     -57.2093      2.00000
      6     -57.1739      2.00000
      7     -55.0382      2.00000
      8     -54.9743      2.00000
      9     -54.8401      2.00000
     10     -54.8224      2.00000
     11     -54.8088      2.00000
     12     -54.7634      2.00000
     13     -34.4829      2.00000
     14     -34.2230      2.00000
     15     -34.1845      2.00000
     16     -34.1732      2.00000
     17     -34.1375      2.00000
     18     -33.9488      2.00000
     19     -33.2847      2.00000
     20     -33.1589      2.00000
     21     -32.7139      2.00000
     22     -32.5803      2.00000
     23     -32.5540      2.00000
     24     -32.5217      2.00000
     25     -32.4946      2.00000
     26     -32.4926      2.00000
     27     -32.4461      2.00000
     28     -32.4360      2.00000
     29     -32.4279      2.00000
     30     -32.4122      2.00000
     31     -32.4084      2.00000
     32     -32.3915      2.00000
     33     -32.3868      2.00000
     34     -32.3817      2.00000
     35     -32.3694      2.00000
     36     -32.3671      2.00000
     37     -32.3651      2.00000
     38     -32.3643      2.00000
     39     -32.3605      2.00000
     40     -32.3497      2.00000
     41     -32.3406      2.00000
     42     -32.3293      2.00000
     43     -32.3164      2.00000
     44     -30.5306      2.00000
     45     -30.5297      2.00000
     46     -30.5296      2.00000
     47     -30.5296      2.00000
     48     -30.4932      2.00000
     49     -30.3923      2.00000
     50     -30.3872      2.00000
     51     -30.3867      2.00000
     52     -30.3773      2.00000
     53     -30.3766      2.00000
     54     -30.3652      2.00000
     55     -30.3649      2.00000
     56     -30.3324      2.00000
     57     -30.3319      2.00000
     58     -30.3136      2.00000
     59     -30.2720      2.00000
     60     -30.2076      2.00000
     61     -30.1635      2.00000
     62     -18.4213      2.00000
     63     -18.2820      2.00000
     64     -18.2595      2.00000
     65     -18.2409      2.00000
     66     -18.1869      2.00000
     67     -18.0050      2.00000
     68     -17.9615      2.00000
     69     -17.8209      2.00000
     70     -17.7940      2.00000
     71     -17.7658      2.00000
     72     -17.7270      2.00000
     73     -17.6708      2.00000
     74     -17.5732      2.00000
     75     -17.5623      2.00000
     76     -17.4459      2.00000
     77     -17.2995      2.00000
     78     -17.1868      2.00000
     79     -17.1333      2.00000
     80     -17.0796      2.00000
     81     -16.9909      2.00000
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     84     -16.7897      2.00000
     85     -16.5687      2.00000
     86     -16.4933      2.00000
     87     -16.3789      2.00000
     88     -16.3216      2.00000
     89     -16.2224      2.00000
     90     -16.1164      2.00000
     91     -16.0911      2.00000
     92     -16.0327      2.00000
     93     -16.0210      2.00000
     94     -15.9992      2.00000
     95     -15.9888      2.00000
     96     -15.9386      2.00000
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     99     -15.7085      2.00000
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    128     -13.7762      2.00000
    129     -13.7627      2.00000
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    200      -1.3551      2.00000
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    214      -1.0272      2.00000
    215      -1.0166      2.00000
    216      -0.9925      2.00000
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    232       0.1037      2.00000
    233       0.1037      2.00000
    234       0.2098      2.00000
    235       0.3038      2.00000
    236       0.3355      2.00000
    237       0.3801      2.00000
    238       0.3862      2.00000
    239       0.4329      2.00000
    240       0.4505      2.00000
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    242       0.4901      2.00000
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    244       0.5620      2.00000
    245       0.5974      2.00000
    246       0.6143      2.00000
    247       0.6347      2.00000
    248       0.8024      2.00000
    249       3.6733      1.99995
    250       3.8043      1.97156
    251       3.9181      1.43950
    252       3.9987      0.57717
    253       4.1035      0.04130
    254       4.2030      0.00057
    255       4.2316      0.00012
    256       4.2646      0.00002
    257       4.2924      0.00000
    258       4.3636      0.00000
    259       4.3988      0.00000
    260       4.4208      0.00000
    261       4.4597      0.00000
    262       4.4765      0.00000
    263       4.5053      0.00000
    264       4.5770      0.00000
    265       4.6159      0.00000
    266       4.6888      0.00000
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    273       4.8812      0.00000
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    275       4.9237      0.00000
    276       5.0443      0.00000
    277       5.0601      0.00000
    278       5.1958      0.00000
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    280       5.2756      0.00000
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    282       5.3688      0.00000
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    287       5.9995      0.00000
    288       6.3004      0.00000
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    290       6.5931      0.00000
    291       6.7273      0.00000
    292       6.7715      0.00000
    293       6.9148      0.00000
    294       6.9247      0.00000
    295       7.0493      0.00000
    296       7.1030      0.00000
    297       7.1307      0.00000
    298       7.1763      0.00000
    299       7.3241      0.00000
    300       7.3521      0.00000
    301       7.3929      0.00000
    302       7.4836      0.00000
    303       7.5172      0.00000
    304       7.5362      0.00000

 k-point    13 :       0.2727    0.1818    0.0000
  band No.  band energies     occupation 
      1     -57.2745      2.00000
      2     -57.2602      2.00000
      3     -57.2340      2.00000
      4     -57.2143      2.00000
      5     -57.2089      2.00000
      6     -57.1734      2.00000
      7     -55.0370      2.00000
      8     -54.9729      2.00000
      9     -54.8388      2.00000
     10     -54.8210      2.00000
     11     -54.8074      2.00000
     12     -54.7621      2.00000
     13     -34.4779      2.00000
     14     -34.2175      2.00000
     15     -34.1791      2.00000
     16     -34.1676      2.00000
     17     -34.1319      2.00000
     18     -33.9432      2.00000
     19     -33.2794      2.00000
     20     -33.1529      2.00000
     21     -32.7063      2.00000
     22     -32.5720      2.00000
     23     -32.5485      2.00000
     24     -32.5148      2.00000
     25     -32.4974      2.00000
     26     -32.4890      2.00000
     27     -32.4560      2.00000
     28     -32.4486      2.00000
     29     -32.4327      2.00000
     30     -32.4254      2.00000
     31     -32.4131      2.00000
     32     -32.4017      2.00000
     33     -32.3957      2.00000
     34     -32.3900      2.00000
     35     -32.3822      2.00000
     36     -32.3776      2.00000
     37     -32.3724      2.00000
     38     -32.3679      2.00000
     39     -32.3656      2.00000
     40     -32.3559      2.00000
     41     -32.3466      2.00000
     42     -32.3319      2.00000
     43     -32.3186      2.00000
     44     -30.6062      2.00000
     45     -30.6004      2.00000
     46     -30.5280      2.00000
     47     -30.5277      2.00000
     48     -30.4921      2.00000
     49     -30.4622      2.00000
     50     -30.4531      2.00000
     51     -30.4413      2.00000
     52     -30.4092      2.00000
     53     -30.3910      2.00000
     54     -30.3849      2.00000
     55     -30.3748      2.00000
     56     -30.3629      2.00000
     57     -30.3300      2.00000
     58     -30.3128      2.00000
     59     -30.2705      2.00000
     60     -30.2056      2.00000
     61     -30.1613      2.00000
     62     -18.2958      2.00000
     63     -18.2212      2.00000
     64     -18.1475      2.00000
     65     -18.0962      2.00000
     66     -18.0540      2.00000
     67     -17.8861      2.00000
     68     -17.7415      2.00000
     69     -17.6879      2.00000
     70     -17.6074      2.00000
     71     -17.5521      2.00000
     72     -17.5218      2.00000
     73     -17.5141      2.00000
     74     -17.4750      2.00000
     75     -17.4250      2.00000
     76     -17.3243      2.00000
     77     -17.2907      2.00000
     78     -17.1893      2.00000
     79     -17.0885      2.00000
     80     -17.0282      2.00000
     81     -16.9373      2.00000
     82     -16.8305      2.00000
     83     -16.7285      2.00000
     84     -16.6342      2.00000
     85     -16.5631      2.00000
     86     -16.5502      2.00000
     87     -16.3637      2.00000
     88     -16.3188      2.00000
     89     -16.2084      2.00000
     90     -16.0942      2.00000
     91     -16.0755      2.00000
     92     -16.0095      2.00000
     93     -16.0010      2.00000
     94     -15.9796      2.00000
     95     -15.9624      2.00000
     96     -15.9255      2.00000
     97     -15.9007      2.00000
     98     -15.8333      2.00000
     99     -15.7106      2.00000
    100     -15.6316      2.00000
    101     -15.5588      2.00000
    102     -15.5261      2.00000
    103     -15.5035      2.00000
    104     -15.4877      2.00000
    105     -15.4486      2.00000
    106     -15.4397      2.00000
    107     -15.4003      2.00000
    108     -15.3348      2.00000
    109     -15.2625      2.00000
    110     -15.2457      2.00000
    111     -15.2154      2.00000
    112     -15.1981      2.00000
    113     -15.1867      2.00000
    114     -15.1445      2.00000
    115     -15.1111      2.00000
    116     -14.9969      2.00000
    117     -14.5633      2.00000
    118     -14.4473      2.00000
    119     -14.4408      2.00000
    120     -14.3585      2.00000
    121     -14.2006      2.00000
    122     -14.0932      2.00000
    123     -13.9954      2.00000
    124     -13.8859      2.00000
    125     -13.8622      2.00000
    126     -13.8377      2.00000
    127     -13.8080      2.00000
    128     -13.7782      2.00000
    129     -13.7595      2.00000
    130     -13.7407      2.00000
    131     -13.6849      2.00000
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    138      -4.4020      2.00000
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    140      -4.1285      2.00000
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    142      -3.9643      2.00000
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    144      -3.8822      2.00000
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    148      -3.6651      2.00000
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    150      -3.5657      2.00000
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    152      -3.4529      2.00000
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    160      -3.1193      2.00000
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    194      -1.6522      2.00000
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    198      -1.4969      2.00000
    199      -1.4663      2.00000
    200      -1.4089      2.00000
    201      -1.3932      2.00000
    202      -1.3658      2.00000
    203      -1.3536      2.00000
    204      -1.3421      2.00000
    205      -1.3208      2.00000
    206      -1.3152      2.00000
    207      -1.2769      2.00000
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    210      -1.2380      2.00000
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    214      -1.1264      2.00000
    215      -1.0567      2.00000
    216      -1.0254      2.00000
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    218      -0.9711      2.00000
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    220      -0.9036      2.00000
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    224      -0.6411      2.00000
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    228      -0.3738      2.00000
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    230      -0.2012      2.00000
    231       0.0830      2.00000
    232       0.1065      2.00000
    233       0.1233      2.00000
    234       0.1918      2.00000
    235       0.3015      2.00000
    236       0.3450      2.00000
    237       0.3749      2.00000
    238       0.4037      2.00000
    239       0.4387      2.00000
    240       0.4529      2.00000
    241       0.4658      2.00000
    242       0.4902      2.00000
    243       0.5201      2.00000
    244       0.6120      2.00000
    245       0.6833      2.00000
    246       0.7509      2.00000
    247       0.8514      2.00000
    248       0.9395      2.00000
    249       3.8138      1.96036
    250       4.0444      0.22849
    251       4.3205      0.00000
    252       4.5103      0.00000
    253       4.5144      0.00000
    254       4.6172      0.00000
    255       4.6411      0.00000
    256       4.6806      0.00000
    257       4.7711      0.00000
    258       4.7823      0.00000
    259       4.8185      0.00000
    260       4.8561      0.00000
    261       4.8912      0.00000
    262       4.9256      0.00000
    263       4.9412      0.00000
    264       4.9747      0.00000
    265       4.9955      0.00000
    266       5.0367      0.00000
    267       5.0517      0.00000
    268       5.0680      0.00000
    269       5.0890      0.00000
    270       5.1102      0.00000
    271       5.1446      0.00000
    272       5.1554      0.00000
    273       5.1995      0.00000
    274       5.2318      0.00000
    275       5.2393      0.00000
    276       5.2834      0.00000
    277       5.2926      0.00000
    278       5.3713      0.00000
    279       5.4028      0.00000
    280       5.4903      0.00000
    281       5.5649      0.00000
    282       5.6077      0.00000
    283       5.6722      0.00000
    284       5.7394      0.00000
    285       5.7880      0.00000
    286       5.8947      0.00000
    287       6.4044      0.00000
    288       6.6948      0.00000
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    292       7.1839      0.00000
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    295       7.3359      0.00000
    296       7.4288      0.00000
    297       7.4961      0.00000
    298       7.5524      0.00000
    299       7.6270      0.00000
    300       7.7007      0.00000
    301       7.7135      0.00000
    302       7.7767      0.00000
    303       7.8128      0.00000
    304       7.8499      0.00000

 k-point    14 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1     -57.2741      2.00000
      2     -57.2598      2.00000
      3     -57.2336      2.00000
      4     -57.2139      2.00000
      5     -57.2084      2.00000
      6     -57.1730      2.00000
      7     -55.0358      2.00000
      8     -54.9717      2.00000
      9     -54.8376      2.00000
     10     -54.8198      2.00000
     11     -54.8062      2.00000
     12     -54.7608      2.00000
     13     -34.4734      2.00000
     14     -34.2125      2.00000
     15     -34.1742      2.00000
     16     -34.1624      2.00000
     17     -34.1268      2.00000
     18     -33.9380      2.00000
     19     -33.2746      2.00000
     20     -33.1475      2.00000
     21     -32.7002      2.00000
     22     -32.5663      2.00000
     23     -32.5469      2.00000
     24     -32.5127      2.00000
     25     -32.5021      2.00000
     26     -32.4790      2.00000
     27     -32.4710      2.00000
     28     -32.4571      2.00000
     29     -32.4387      2.00000
     30     -32.4326      2.00000
     31     -32.4185      2.00000
     32     -32.4114      2.00000
     33     -32.4048      2.00000
     34     -32.4003      2.00000
     35     -32.3895      2.00000
     36     -32.3846      2.00000
     37     -32.3740      2.00000
     38     -32.3708      2.00000
     39     -32.3676      2.00000
     40     -32.3589      2.00000
     41     -32.3549      2.00000
     42     -32.3372      2.00000
     43     -32.3212      2.00000
     44     -30.6744      2.00000
     45     -30.6640      2.00000
     46     -30.5298      2.00000
     47     -30.5261      2.00000
     48     -30.5259      2.00000
     49     -30.5212      2.00000
     50     -30.5094      2.00000
     51     -30.4909      2.00000
     52     -30.4780      2.00000
     53     -30.3898      2.00000
     54     -30.3830      2.00000
     55     -30.3730      2.00000
     56     -30.3609      2.00000
     57     -30.3281      2.00000
     58     -30.3120      2.00000
     59     -30.2691      2.00000
     60     -30.2037      2.00000
     61     -30.1594      2.00000
     62     -18.3054      2.00000
     63     -18.2370      2.00000
     64     -18.1333      2.00000
     65     -18.0413      2.00000
     66     -17.9678      2.00000
     67     -17.8282      2.00000
     68     -17.6638      2.00000
     69     -17.5749      2.00000
     70     -17.4571      2.00000
     71     -17.4144      2.00000
     72     -17.3069      2.00000
     73     -17.2616      2.00000
     74     -17.2270      2.00000
     75     -17.2122      2.00000
     76     -17.1898      2.00000
     77     -17.1461      2.00000
     78     -17.1127      2.00000
     79     -16.9939      2.00000
     80     -16.9756      2.00000
     81     -16.9217      2.00000
     82     -16.7897      2.00000
     83     -16.6376      2.00000
     84     -16.6216      2.00000
     85     -16.4986      2.00000
     86     -16.4779      2.00000
     87     -16.3354      2.00000
     88     -16.3057      2.00000
     89     -16.1825      2.00000
     90     -16.0662      2.00000
     91     -16.0464      2.00000
     92     -15.9850      2.00000
     93     -15.9692      2.00000
     94     -15.9477      2.00000
     95     -15.9255      2.00000
     96     -15.9133      2.00000
     97     -15.8806      2.00000
     98     -15.8501      2.00000
     99     -15.6936      2.00000
    100     -15.6324      2.00000
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    104     -15.4757      2.00000
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    106     -15.4024      2.00000
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    108     -15.3416      2.00000
    109     -15.2442      2.00000
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    249       3.8960      1.62868
    250       4.1281      0.01692
    251       4.3981      0.00000
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    300       7.9592      0.00000
    301       7.9754      0.00000
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    303       8.0434      0.00000
    304       8.1128      0.00000

 k-point    15 :       0.4545    0.1818    0.0000
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      2     -57.2595      2.00000
      3     -57.2333      2.00000
      4     -57.2136      2.00000
      5     -57.2082      2.00000
      6     -57.1727      2.00000
      7     -55.0351      2.00000
      8     -54.9710      2.00000
      9     -54.8368      2.00000
     10     -54.8190      2.00000
     11     -54.8055      2.00000
     12     -54.7601      2.00000
     13     -34.4707      2.00000
     14     -34.2096      2.00000
     15     -34.1712      2.00000
     16     -34.1594      2.00000
     17     -34.1238      2.00000
     18     -33.9350      2.00000
     19     -33.2718      2.00000
     20     -33.1443      2.00000
     21     -32.6970      2.00000
     22     -32.5645      2.00000
     23     -32.5479      2.00000
     24     -32.5114      2.00000
     25     -32.5070      2.00000
     26     -32.4803      2.00000
     27     -32.4698      2.00000
     28     -32.4625      2.00000
     29     -32.4400      2.00000
     30     -32.4338      2.00000
     31     -32.4294      2.00000
     32     -32.4140      2.00000
     33     -32.4094      2.00000
     34     -32.4056      2.00000
     35     -32.3938      2.00000
     36     -32.3855      2.00000
     37     -32.3767      2.00000
     38     -32.3712      2.00000
     39     -32.3662      2.00000
     40     -32.3627      2.00000
     41     -32.3583      2.00000
     42     -32.3435      2.00000
     43     -32.3226      2.00000
     44     -30.7141      2.00000
     45     -30.7011      2.00000
     46     -30.5690      2.00000
     47     -30.5610      2.00000
     48     -30.5491      2.00000
     49     -30.5250      2.00000
     50     -30.5249      2.00000
     51     -30.5181      2.00000
     52     -30.4902      2.00000
     53     -30.3891      2.00000
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     55     -30.3719      2.00000
     56     -30.3597      2.00000
     57     -30.3269      2.00000
     58     -30.3115      2.00000
     59     -30.2683      2.00000
     60     -30.2026      2.00000
     61     -30.1582      2.00000
     62     -18.3335      2.00000
     63     -18.2565      2.00000
     64     -18.1400      2.00000
     65     -18.0289      2.00000
     66     -17.9297      2.00000
     67     -17.7992      2.00000
     68     -17.6481      2.00000
     69     -17.5595      2.00000
     70     -17.4432      2.00000
     71     -17.3084      2.00000
     72     -17.2289      2.00000
     73     -17.2265      2.00000
     74     -17.1240      2.00000
     75     -17.0736      2.00000
     76     -17.0283      2.00000
     77     -16.9800      2.00000
     78     -16.9749      2.00000
     79     -16.9346      2.00000
     80     -16.9220      2.00000
     81     -16.7889      2.00000
     82     -16.7759      2.00000
     83     -16.6527      2.00000
     84     -16.5968      2.00000
     85     -16.4340      2.00000
     86     -16.3726      2.00000
     87     -16.3261      2.00000
     88     -16.2960      2.00000
     89     -16.1440      2.00000
     90     -16.0453      2.00000
     91     -16.0269      2.00000
     92     -15.9715      2.00000
     93     -15.9498      2.00000
     94     -15.9309      2.00000
     95     -15.9097      2.00000
     96     -15.8993      2.00000
     97     -15.8606      2.00000
     98     -15.8478      2.00000
     99     -15.6809      2.00000
    100     -15.6199      2.00000
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    232       0.0636      2.00000
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    240       0.4271      2.00000
    241       0.4602      2.00000
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    245       0.6071      2.00000
    246       0.8746      2.00000
    247       1.1263      2.00000
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    249       3.9456      1.15306
    250       4.1777      0.00200
    251       4.4412      0.00000
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    255       5.0378      0.00000
    256       5.2052      0.00000
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    262       5.6338      0.00000
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    275       5.8815      0.00000
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    280       6.0095      0.00000
    281       6.0341      0.00000
    282       6.1082      0.00000
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    284       6.2683      0.00000
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    286       6.5550      0.00000
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    298       8.0152      0.00000
    299       8.0854      0.00000
    300       8.1343      0.00000
    301       8.1524      0.00000
    302       8.1954      0.00000
    303       8.2444      0.00000
    304       8.2835      0.00000

 k-point    16 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1     -57.2740      2.00000
      2     -57.2598      2.00000
      3     -57.2336      2.00000
      4     -57.2138      2.00000
      5     -57.2084      2.00000
      6     -57.1729      2.00000
      7     -55.0357      2.00000
      8     -54.9716      2.00000
      9     -54.8375      2.00000
     10     -54.8197      2.00000
     11     -54.8061      2.00000
     12     -54.7607      2.00000
     13     -34.4729      2.00000
     14     -34.2120      2.00000
     15     -34.1736      2.00000
     16     -34.1621      2.00000
     17     -34.1264      2.00000
     18     -33.9375      2.00000
     19     -33.2733      2.00000
     20     -33.1463      2.00000
     21     -32.6972      2.00000
     22     -32.5610      2.00000
     23     -32.5397      2.00000
     24     -32.5063      2.00000
     25     -32.4984      2.00000
     26     -32.4774      2.00000
     27     -32.4584      2.00000
     28     -32.4562      2.00000
     29     -32.4478      2.00000
     30     -32.4340      2.00000
     31     -32.4232      2.00000
     32     -32.4084      2.00000
     33     -32.4065      2.00000
     34     -32.3980      2.00000
     35     -32.3887      2.00000
     36     -32.3868      2.00000
     37     -32.3844      2.00000
     38     -32.3832      2.00000
     39     -32.3750      2.00000
     40     -32.3684      2.00000
     41     -32.3551      2.00000
     42     -32.3375      2.00000
     43     -32.3202      2.00000
     44     -30.6051      2.00000
     45     -30.6039      2.00000
     46     -30.5990      2.00000
     47     -30.5985      2.00000
     48     -30.4904      2.00000
     49     -30.4608      2.00000
     50     -30.4601      2.00000
     51     -30.4518      2.00000
     52     -30.4509      2.00000
     53     -30.4395      2.00000
     54     -30.4391      2.00000
     55     -30.4076      2.00000
     56     -30.4069      2.00000
     57     -30.3891      2.00000
     58     -30.3111      2.00000
     59     -30.2685      2.00000
     60     -30.2034      2.00000
     61     -30.1590      2.00000
     62     -18.0916      2.00000
     63     -18.0142      2.00000
     64     -17.9178      2.00000
     65     -17.8297      2.00000
     66     -17.7698      2.00000
     67     -17.6594      2.00000
     68     -17.6275      2.00000
     69     -17.5255      2.00000
     70     -17.4840      2.00000
     71     -17.4829      2.00000
     72     -17.4393      2.00000
     73     -17.4376      2.00000
     74     -17.3940      2.00000
     75     -17.3374      2.00000
     76     -17.2448      2.00000
     77     -17.2332      2.00000
     78     -17.1481      2.00000
     79     -17.0247      2.00000
     80     -16.8957      2.00000
     81     -16.8403      2.00000
     82     -16.7197      2.00000
     83     -16.5926      2.00000
     84     -16.5374      2.00000
     85     -16.4927      2.00000
     86     -16.4684      2.00000
     87     -16.3754      2.00000
     88     -16.3215      2.00000
     89     -16.1644      2.00000
     90     -16.0970      2.00000
     91     -16.0336      2.00000
     92     -16.0150      2.00000
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    240       0.6058      2.00000
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    250       4.6366      0.00000
    251       4.6676      0.00000
    252       4.7555      0.00000
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    256       5.0319      0.00000
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    260       5.1481      0.00000
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    300       7.9632      0.00000
    301       8.0182      0.00000
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    303       8.0860      0.00000
    304       8.1277      0.00000

 k-point    17 :       0.3636    0.2727    0.0000
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      2     -57.2593      2.00000
      3     -57.2331      2.00000
      4     -57.2134      2.00000
      5     -57.2080      2.00000
      6     -57.1725      2.00000
      7     -55.0345      2.00000
      8     -54.9704      2.00000
      9     -54.8362      2.00000
     10     -54.8184      2.00000
     11     -54.8048      2.00000
     12     -54.7595      2.00000
     13     -34.4683      2.00000
     14     -34.2070      2.00000
     15     -34.1686      2.00000
     16     -34.1570      2.00000
     17     -34.1213      2.00000
     18     -33.9323      2.00000
     19     -33.2677      2.00000
     20     -33.1402      2.00000
     21     -32.6891      2.00000
     22     -32.5518      2.00000
     23     -32.5333      2.00000
     24     -32.5067      2.00000
     25     -32.4940      2.00000
     26     -32.4736      2.00000
     27     -32.4683      2.00000
     28     -32.4577      2.00000
     29     -32.4543      2.00000
     30     -32.4430      2.00000
     31     -32.4305      2.00000
     32     -32.4178      2.00000
     33     -32.4143      2.00000
     34     -32.4050      2.00000
     35     -32.4021      2.00000
     36     -32.3942      2.00000
     37     -32.3923      2.00000
     38     -32.3871      2.00000
     39     -32.3786      2.00000
     40     -32.3765      2.00000
     41     -32.3659      2.00000
     42     -32.3477      2.00000
     43     -32.3213      2.00000
     44     -30.6730      2.00000
     45     -30.6625      2.00000
     46     -30.6030      2.00000
     47     -30.5972      2.00000
     48     -30.5281      2.00000
     49     -30.5196      2.00000
     50     -30.5078      2.00000
     51     -30.4888      2.00000
     52     -30.4764      2.00000
     53     -30.4588      2.00000
     54     -30.4496      2.00000
     55     -30.4376      2.00000
     56     -30.4056      2.00000
     57     -30.3874      2.00000
     58     -30.3095      2.00000
     59     -30.2667      2.00000
     60     -30.2013      2.00000
     61     -30.1569      2.00000
     62     -18.0558      2.00000
     63     -17.9508      2.00000
     64     -17.8300      2.00000
     65     -17.7152      2.00000
     66     -17.6100      2.00000
     67     -17.5001      2.00000
     68     -17.4900      2.00000
     69     -17.4468      2.00000
     70     -17.3839      2.00000
     71     -17.3205      2.00000
     72     -17.2345      2.00000
     73     -17.2080      2.00000
     74     -17.2016      2.00000
     75     -17.1776      2.00000
     76     -17.1306      2.00000
     77     -17.1162      2.00000
     78     -17.0038      2.00000
     79     -16.9640      2.00000
     80     -16.8083      2.00000
     81     -16.7705      2.00000
     82     -16.6376      2.00000
     83     -16.5160      2.00000
     84     -16.4828      2.00000
     85     -16.4206      2.00000
     86     -16.3596      2.00000
     87     -16.3236      2.00000
     88     -16.2969      2.00000
     89     -16.1171      2.00000
     90     -16.0725      2.00000
     91     -15.9990      2.00000
     92     -15.9843      2.00000
     93     -15.9359      2.00000
     94     -15.9142      2.00000
     95     -15.8998      2.00000
     96     -15.8834      2.00000
     97     -15.8806      2.00000
     98     -15.8386      2.00000
     99     -15.7479      2.00000
    100     -15.6153      2.00000
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    110     -15.2880      2.00000
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    128     -13.8275      2.00000
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    200      -1.7852      2.00000
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    203      -1.5413      2.00000
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    230      -0.2107      2.00000
    231       0.0147      2.00000
    232       0.0895      2.00000
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    234       0.2838      2.00000
    235       0.4362      2.00000
    236       0.4536      2.00000
    237       0.4625      2.00000
    238       0.5126      2.00000
    239       0.6075      2.00000
    240       0.6914      2.00000
    241       0.7225      2.00000
    242       0.7720      2.00000
    243       0.8039      2.00000
    244       0.8425      2.00000
    245       0.9087      2.00000
    246       0.9343      2.00000
    247       1.0661      2.00000
    248       1.2218      2.00000
    249       4.6360      0.00000
    250       4.7839      0.00000
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    252       5.0409      0.00000
    253       5.1291      0.00000
    254       5.2476      0.00000
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    256       5.3446      0.00000
    257       5.3562      0.00000
    258       5.3784      0.00000
    259       5.4769      0.00000
    260       5.4924      0.00000
    261       5.5170      0.00000
    262       5.5718      0.00000
    263       5.5890      0.00000
    264       5.5996      0.00000
    265       5.6172      0.00000
    266       5.6349      0.00000
    267       5.6756      0.00000
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    271       5.7446      0.00000
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    273       5.7958      0.00000
    274       5.8070      0.00000
    275       5.8212      0.00000
    276       5.8385      0.00000
    277       5.8555      0.00000
    278       5.8813      0.00000
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    280       5.9280      0.00000
    281       5.9716      0.00000
    282       5.9876      0.00000
    283       6.0327      0.00000
    284       6.1247      0.00000
    285       6.2047      0.00000
    286       6.4420      0.00000
    287       7.0621      0.00000
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    295       7.9248      0.00000
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    297       8.0276      0.00000
    298       8.0634      0.00000
    299       8.1106      0.00000
    300       8.1360      0.00000
    301       8.2073      0.00000
    302       8.2636      0.00000
    303       8.2679      0.00000
    304       8.2820      0.00000

 k-point    18 :       0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1     -57.2733      2.00000
      2     -57.2591      2.00000
      3     -57.2329      2.00000
      4     -57.2131      2.00000
      5     -57.2077      2.00000
      6     -57.1722      2.00000
      7     -55.0338      2.00000
      8     -54.9696      2.00000
      9     -54.8355      2.00000
     10     -54.8177      2.00000
     11     -54.8041      2.00000
     12     -54.7587      2.00000
     13     -34.4656      2.00000
     14     -34.2039      2.00000
     15     -34.1656      2.00000
     16     -34.1539      2.00000
     17     -34.1183      2.00000
     18     -33.9292      2.00000
     19     -33.2644      2.00000
     20     -33.1366      2.00000
     21     -32.6845      2.00000
     22     -32.5473      2.00000
     23     -32.5309      2.00000
     24     -32.5090      2.00000
     25     -32.4921      2.00000
     26     -32.4834      2.00000
     27     -32.4670      2.00000
     28     -32.4576      2.00000
     29     -32.4563      2.00000
     30     -32.4430      2.00000
     31     -32.4325      2.00000
     32     -32.4299      2.00000
     33     -32.4176      2.00000
     34     -32.4084      2.00000
     35     -32.4052      2.00000
     36     -32.4002      2.00000
     37     -32.3893      2.00000
     38     -32.3889      2.00000
     39     -32.3831      2.00000
     40     -32.3814      2.00000
     41     -32.3721      2.00000
     42     -32.3584      2.00000
     43     -32.3218      2.00000
     44     -30.7129      2.00000
     45     -30.6998      2.00000
     46     -30.6020      2.00000
     47     -30.5963      2.00000
     48     -30.5675      2.00000
     49     -30.5595      2.00000
     50     -30.5477      2.00000
     51     -30.5167      2.00000
     52     -30.4878      2.00000
     53     -30.4578      2.00000
     54     -30.4487      2.00000
     55     -30.4365      2.00000
     56     -30.4046      2.00000
     57     -30.3863      2.00000
     58     -30.3086      2.00000
     59     -30.2656      2.00000
     60     -30.2001      2.00000
     61     -30.1557      2.00000
     62     -18.0617      2.00000
     63     -17.9535      2.00000
     64     -17.8209      2.00000
     65     -17.6896      2.00000
     66     -17.5616      2.00000
     67     -17.4742      2.00000
     68     -17.4383      2.00000
     69     -17.4029      2.00000
     70     -17.2979      2.00000
     71     -17.2126      2.00000
     72     -17.1766      2.00000
     73     -17.0948      2.00000
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     80     -16.7848      2.00000
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     88     -16.2122      2.00000
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    260       5.7312      0.00000
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    300       8.3034      0.00000
    301       8.3593      0.00000
    302       8.3753      0.00000
    303       8.4815      0.00000
    304       8.5015      0.00000

 k-point    19 :       0.3636    0.3636    0.0000
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      2     -57.2589      2.00000
      3     -57.2327      2.00000
      4     -57.2130      2.00000
      5     -57.2075      2.00000
      6     -57.1720      2.00000
      7     -55.0333      2.00000
      8     -54.9691      2.00000
      9     -54.8350      2.00000
     10     -54.8172      2.00000
     11     -54.8036      2.00000
     12     -54.7582      2.00000
     13     -34.4637      2.00000
     14     -34.2018      2.00000
     15     -34.1634      2.00000
     16     -34.1519      2.00000
     17     -34.1162      2.00000
     18     -33.9270      2.00000
     19     -33.2613      2.00000
     20     -33.1335      2.00000
     21     -32.6786      2.00000
     22     -32.5372      2.00000
     23     -32.5204      2.00000
     24     -32.5071      2.00000
     25     -32.4802      2.00000
     26     -32.4789      2.00000
     27     -32.4730      2.00000
     28     -32.4643      2.00000
     29     -32.4539      2.00000
     30     -32.4491      2.00000
     31     -32.4394      2.00000
     32     -32.4282      2.00000
     33     -32.4246      2.00000
     34     -32.4091      2.00000
     35     -32.4085      2.00000
     36     -32.4066      2.00000
     37     -32.4039      2.00000
     38     -32.4026      2.00000
     39     -32.3939      2.00000
     40     -32.3864      2.00000
     41     -32.3709      2.00000
     42     -32.3628      2.00000
     43     -32.3212      2.00000
     44     -30.6721      2.00000
     45     -30.6714      2.00000
     46     -30.6614      2.00000
     47     -30.6610      2.00000
     48     -30.5269      2.00000
     49     -30.5264      2.00000
     50     -30.5186      2.00000
     51     -30.5180      2.00000
     52     -30.5062      2.00000
     53     -30.5061      2.00000
     54     -30.4867      2.00000
     55     -30.4751      2.00000
     56     -30.4747      2.00000
     57     -30.3851      2.00000
     58     -30.3072      2.00000
     59     -30.2644      2.00000
     60     -30.1990      2.00000
     61     -30.1547      2.00000
     62     -17.9148      2.00000
     63     -17.7687      2.00000
     64     -17.6081      2.00000
     65     -17.4658      2.00000
     66     -17.3853      2.00000
     67     -17.3330      2.00000
     68     -17.2596      2.00000
     69     -17.2405      2.00000
     70     -17.2002      2.00000
     71     -17.1991      2.00000
     72     -17.1989      2.00000
     73     -17.1325      2.00000
     74     -17.1310      2.00000
     75     -17.0688      2.00000
     76     -17.0598      2.00000
     77     -16.9597      2.00000
     78     -16.9369      2.00000
     79     -16.8551      2.00000
     80     -16.6617      2.00000
     81     -16.6212      2.00000
     82     -16.4971      2.00000
     83     -16.4016      2.00000
     84     -16.3715      2.00000
     85     -16.3653      2.00000
     86     -16.3233      2.00000
     87     -16.3216      2.00000
     88     -16.1515      2.00000
     89     -16.0831      2.00000
     90     -16.0542      2.00000
     91     -15.9971      2.00000
     92     -15.9476      2.00000
     93     -15.9101      2.00000
     94     -15.9052      2.00000
     95     -15.8944      2.00000
     96     -15.8598      2.00000
     97     -15.8307      2.00000
     98     -15.7968      2.00000
     99     -15.7856      2.00000
    100     -15.6470      2.00000
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    116     -15.1003      2.00000
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    120     -14.4058      2.00000
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    125     -13.9652      2.00000
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    128     -13.8638      2.00000
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    130     -13.8198      2.00000
    131     -13.7674      2.00000
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    150      -4.4030      2.00000
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    158      -3.9395      2.00000
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    160      -3.8544      2.00000
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    194      -2.1199      2.00000
    195      -2.1130      2.00000
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    198      -1.9805      2.00000
    199      -1.8945      2.00000
    200      -1.7937      2.00000
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    202      -1.7350      2.00000
    203      -1.6739      2.00000
    204      -1.5514      2.00000
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    206      -1.4812      2.00000
    207      -1.4012      2.00000
    208      -1.3365      2.00000
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    212      -0.9640      2.00000
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    220      -0.5628      2.00000
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    230      -0.1430      2.00000
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    232       0.0641      2.00000
    233       0.2378      2.00000
    234       0.2910      2.00000
    235       0.4811      2.00000
    236       0.5336      2.00000
    237       0.6817      2.00000
    238       0.6989      2.00000
    239       0.7034      2.00000
    240       0.7866      2.00000
    241       0.9111      2.00000
    242       0.9802      2.00000
    243       1.0106      2.00000
    244       1.1044      2.00000
    245       1.1151      2.00000
    246       1.1279      2.00000
    247       1.1807      2.00000
    248       1.2743      2.00000
    249       5.2951      0.00000
    250       5.3278      0.00000
    251       5.3554      0.00000
    252       5.4102      0.00000
    253       5.4115      0.00000
    254       5.4606      0.00000
    255       5.4766      0.00000
    256       5.5390      0.00000
    257       5.5588      0.00000
    258       5.6052      0.00000
    259       5.6176      0.00000
    260       5.6567      0.00000
    261       5.7402      0.00000
    262       5.7787      0.00000
    263       5.8021      0.00000
    264       5.8206      0.00000
    265       5.8501      0.00000
    266       5.8568      0.00000
    267       5.9104      0.00000
    268       5.9432      0.00000
    269       5.9652      0.00000
    270       5.9809      0.00000
    271       5.9852      0.00000
    272       6.0146      0.00000
    273       6.0218      0.00000
    274       6.0808      0.00000
    275       6.0959      0.00000
    276       6.1432      0.00000
    277       6.1569      0.00000
    278       6.1735      0.00000
    279       6.1867      0.00000
    280       6.2197      0.00000
    281       6.2274      0.00000
    282       6.2804      0.00000
    283       6.3180      0.00000
    284       6.3217      0.00000
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    286       6.8476      0.00000
    287       7.0381      0.00000
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    292       7.7262      0.00000
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    295       7.9885      0.00000
    296       8.0472      0.00000
    297       8.0775      0.00000
    298       8.1008      0.00000
    299       8.1114      0.00000
    300       8.1487      0.00000
    301       8.2108      0.00000
    302       8.2168      0.00000
    303       8.2502      0.00000
    304       8.4097      0.00000

 k-point    20 :       0.4545    0.3636    0.0000
  band No.  band energies     occupation 
      1     -57.2729      2.00000
      2     -57.2586      2.00000
      3     -57.2324      2.00000
      4     -57.2127      2.00000
      5     -57.2073      2.00000
      6     -57.1717      2.00000
      7     -55.0326      2.00000
      8     -54.9684      2.00000
      9     -54.8343      2.00000
     10     -54.8165      2.00000
     11     -54.8029      2.00000
     12     -54.7575      2.00000
     13     -34.4609      2.00000
     14     -34.1988      2.00000
     15     -34.1603      2.00000
     16     -34.1489      2.00000
     17     -34.1132      2.00000
     18     -33.9239      2.00000
     19     -33.2575      2.00000
     20     -33.1295      2.00000
     21     -32.6723      2.00000
     22     -32.5280      2.00000
     23     -32.5127      2.00000
     24     -32.5082      2.00000
     25     -32.4878      2.00000
     26     -32.4780      2.00000
     27     -32.4719      2.00000
     28     -32.4658      2.00000
     29     -32.4572      2.00000
     30     -32.4512      2.00000
     31     -32.4402      2.00000
     32     -32.4314      2.00000
     33     -32.4288      2.00000
     34     -32.4202      2.00000
     35     -32.4108      2.00000
     36     -32.4093      2.00000
     37     -32.4075      2.00000
     38     -32.4031      2.00000
     39     -32.4026      2.00000
     40     -32.3993      2.00000
     41     -32.3777      2.00000
     42     -32.3717      2.00000
     43     -32.3211      2.00000
     44     -30.7118      2.00000
     45     -30.6986      2.00000
     46     -30.6710      2.00000
     47     -30.6604      2.00000
     48     -30.5662      2.00000
     49     -30.5583      2.00000
     50     -30.5462      2.00000
     51     -30.5258      2.00000
     52     -30.5175      2.00000
     53     -30.5153      2.00000
     54     -30.5052      2.00000
     55     -30.4855      2.00000
     56     -30.4740      2.00000
     57     -30.3837      2.00000
     58     -30.3058      2.00000
     59     -30.2631      2.00000
     60     -30.1977      2.00000
     61     -30.1533      2.00000
     62     -17.8616      2.00000
     63     -17.7101      2.00000
     64     -17.5438      2.00000
     65     -17.3981      2.00000
     66     -17.2809      2.00000
     67     -17.2450      2.00000
     68     -17.2188      2.00000
     69     -17.1811      2.00000
     70     -17.1277      2.00000
     71     -17.0843      2.00000
     72     -17.0756      2.00000
     73     -17.0299      2.00000
     74     -17.0201      2.00000
     75     -16.9630      2.00000
     76     -16.9230      2.00000
     77     -16.9018      2.00000
     78     -16.7844      2.00000
     79     -16.7729      2.00000
     80     -16.5859      2.00000
     81     -16.5366      2.00000
     82     -16.4177      2.00000
     83     -16.3584      2.00000
     84     -16.3296      2.00000
     85     -16.3182      2.00000
     86     -16.3116      2.00000
     87     -16.2414      2.00000
     88     -16.0694      2.00000
     89     -16.0581      2.00000
     90     -16.0241      2.00000
     91     -15.9733      2.00000
     92     -15.9408      2.00000
     93     -15.9349      2.00000
     94     -15.8986      2.00000
     95     -15.8895      2.00000
     96     -15.8231      2.00000
     97     -15.8022      2.00000
     98     -15.7852      2.00000
     99     -15.7831      2.00000
    100     -15.6661      2.00000
    101     -15.6102      2.00000
    102     -15.5863      2.00000
    103     -15.5716      2.00000
    104     -15.5361      2.00000
    105     -15.5056      2.00000
    106     -15.4967      2.00000
    107     -15.4654      2.00000
    108     -15.4235      2.00000
    109     -15.4111      2.00000
    110     -15.4076      2.00000
    111     -15.3574      2.00000
    112     -15.3390      2.00000
    113     -15.2969      2.00000
    114     -15.2595      2.00000
    115     -15.2067      2.00000
    116     -15.1485      2.00000
    117     -14.7854      2.00000
    118     -14.5947      2.00000
    119     -14.4347      2.00000
    120     -14.3832      2.00000
    121     -14.3294      2.00000
    122     -14.3069      2.00000
    123     -14.0685      2.00000
    124     -14.0489      2.00000
    125     -13.9885      2.00000
    126     -13.9646      2.00000
    127     -13.9189      2.00000
    128     -13.8901      2.00000
    129     -13.8786      2.00000
    130     -13.8259      2.00000
    131     -13.7871      2.00000
    132     -13.7534      2.00000
    133     -13.7132      2.00000
    134     -13.6608      2.00000
    135     -13.6052      2.00000
    136     -13.5527      2.00000
    137     -13.5014      2.00000
    138      -5.3115      2.00000
    139      -5.1628      2.00000
    140      -5.1613      2.00000
    141      -5.1499      2.00000
    142      -5.1272      2.00000
    143      -5.0299      2.00000
    144      -4.9880      2.00000
    145      -4.8917      2.00000
    146      -4.7573      2.00000
    147      -4.6171      2.00000
    148      -4.6043      2.00000
    149      -4.5577      2.00000
    150      -4.4762      2.00000
    151      -4.4499      2.00000
    152      -4.4401      2.00000
    153      -4.4176      2.00000
    154      -4.3518      2.00000
    155      -4.3385      2.00000
    156      -4.1735      2.00000
    157      -4.0754      2.00000
    158      -4.0450      2.00000
    159      -3.9498      2.00000
    160      -3.9025      2.00000
    161      -3.8642      2.00000
    162      -3.7668      2.00000
    163      -3.7090      2.00000
    164      -3.7006      2.00000
    165      -3.5702      2.00000
    166      -3.5186      2.00000
    167      -3.4195      2.00000
    168      -3.3703      2.00000
    169      -3.3356      2.00000
    170      -3.2992      2.00000
    171      -3.1887      2.00000
    172      -3.1481      2.00000
    173      -3.0746      2.00000
    174      -3.0354      2.00000
    175      -2.9833      2.00000
    176      -2.9809      2.00000
    177      -2.9621      2.00000
    178      -2.9180      2.00000
    179      -2.7953      2.00000
    180      -2.7806      2.00000
    181      -2.7672      2.00000
    182      -2.7268      2.00000
    183      -2.6454      2.00000
    184      -2.6222      2.00000
    185      -2.6196      2.00000
    186      -2.5655      2.00000
    187      -2.5471      2.00000
    188      -2.5082      2.00000
    189      -2.4740      2.00000
    190      -2.4592      2.00000
    191      -2.3823      2.00000
    192      -2.3277      2.00000
    193      -2.2419      2.00000
    194      -2.2183      2.00000
    195      -2.1305      2.00000
    196      -2.1243      2.00000
    197      -2.0407      2.00000
    198      -1.9951      2.00000
    199      -1.9413      2.00000
    200      -1.8437      2.00000
    201      -1.7469      2.00000
    202      -1.6760      2.00000
    203      -1.6499      2.00000
    204      -1.6300      2.00000
    205      -1.5255      2.00000
    206      -1.4755      2.00000
    207      -1.3813      2.00000
    208      -1.3546      2.00000
    209      -1.3309      2.00000
    210      -1.2588      2.00000
    211      -1.0629      2.00000
    212      -0.9867      2.00000
    213      -0.9573      2.00000
    214      -0.8074      2.00000
    215      -0.7408      2.00000
    216      -0.7058      2.00000
    217      -0.6503      2.00000
    218      -0.5855      2.00000
    219      -0.5116      2.00000
    220      -0.5092      2.00000
    221      -0.4600      2.00000
    222      -0.4448      2.00000
    223      -0.4267      2.00000
    224      -0.3718      2.00000
    225      -0.3606      2.00000
    226      -0.3196      2.00000
    227      -0.2720      2.00000
    228      -0.2326      2.00000
    229      -0.1718      2.00000
    230      -0.0588      2.00000
    231      -0.0097      2.00000
    232       0.0390      2.00000
    233       0.2338      2.00000
    234       0.2742      2.00000
    235       0.4983      2.00000
    236       0.5293      2.00000
    237       0.7284      2.00000
    238       0.7913      2.00000
    239       0.8288      2.00000
    240       0.8513      2.00000
    241       0.9606      2.00000
    242       1.0847      2.00000
    243       1.1282      2.00000
    244       1.1710      2.00000
    245       1.2243      2.00000
    246       1.2358      2.00000
    247       1.2839      2.00000
    248       1.3644      2.00000
    249       5.3501      0.00000
    250       5.3828      0.00000
    251       5.4680      0.00000
    252       5.5238      0.00000
    253       5.6137      0.00000
    254       5.6375      0.00000
    255       5.6699      0.00000
    256       5.7457      0.00000
    257       5.7526      0.00000
    258       5.7945      0.00000
    259       5.8232      0.00000
    260       5.8439      0.00000
    261       5.8730      0.00000
    262       5.9524      0.00000
    263       5.9671      0.00000
    264       5.9923      0.00000
    265       6.0023      0.00000
    266       6.0085      0.00000
    267       6.0667      0.00000
    268       6.0927      0.00000
    269       6.1154      0.00000
    270       6.1272      0.00000
    271       6.1725      0.00000
    272       6.1761      0.00000
    273       6.2045      0.00000
    274       6.2379      0.00000
    275       6.2831      0.00000
    276       6.2972      0.00000
    277       6.3147      0.00000
    278       6.3636      0.00000
    279       6.4840      0.00000
    280       6.5217      0.00000
    281       6.5440      0.00000
    282       6.6012      0.00000
    283       6.6210      0.00000
    284       6.6605      0.00000
    285       6.7008      0.00000
    286       6.8505      0.00000
    287       7.1710      0.00000
    288       7.3095      0.00000
    289       7.4649      0.00000
    290       7.5724      0.00000
    291       7.5876      0.00000
    292       7.6976      0.00000
    293       7.7901      0.00000
    294       7.8308      0.00000
    295       7.8453      0.00000
    296       7.9445      0.00000
    297       7.9822      0.00000
    298       8.0223      0.00000
    299       8.0823      0.00000
    300       8.0932      0.00000
    301       8.1323      0.00000
    302       8.2246      0.00000
    303       8.3866      0.00000
    304       8.4218      0.00000

 k-point    21 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1     -57.2726      2.00000
      2     -57.2584      2.00000
      3     -57.2322      2.00000
      4     -57.2125      2.00000
      5     -57.2070      2.00000
      6     -57.1715      2.00000
      7     -55.0319      2.00000
      8     -54.9677      2.00000
      9     -54.8336      2.00000
     10     -54.8157      2.00000
     11     -54.8021      2.00000
     12     -54.7567      2.00000
     13     -34.4581      2.00000
     14     -34.1957      2.00000
     15     -34.1572      2.00000
     16     -34.1459      2.00000
     17     -34.1101      2.00000
     18     -33.9208      2.00000
     19     -33.2533      2.00000
     20     -33.1253      2.00000
     21     -32.6646      2.00000
     22     -32.5130      2.00000
     23     -32.5078      2.00000
     24     -32.5000      2.00000
     25     -32.4910      2.00000
     26     -32.4901      2.00000
     27     -32.4658      2.00000
     28     -32.4657      2.00000
     29     -32.4628      2.00000
     30     -32.4512      2.00000
     31     -32.4399      2.00000
     32     -32.4337      2.00000
     33     -32.4312      2.00000
     34     -32.4228      2.00000
     35     -32.4203      2.00000
     36     -32.4183      2.00000
     37     -32.4161      2.00000
     38     -32.4149      2.00000
     39     -32.4137      2.00000
     40     -32.4029      2.00000
     41     -32.3967      2.00000
     42     -32.3714      2.00000
     43     -32.3206      2.00000
     44     -30.7112      2.00000
     45     -30.7111      2.00000
     46     -30.6979      2.00000
     47     -30.6978      2.00000
     48     -30.5655      2.00000
     49     -30.5654      2.00000
     50     -30.5577      2.00000
     51     -30.5576      2.00000
     52     -30.5452      2.00000
     53     -30.5452      2.00000
     54     -30.5146      2.00000
     55     -30.5145      2.00000
     56     -30.4841      2.00000
     57     -30.3822      2.00000
     58     -30.3042      2.00000
     59     -30.2616      2.00000
     60     -30.1963      2.00000
     61     -30.1519      2.00000
     62     -17.7611      2.00000
     63     -17.5906      2.00000
     64     -17.4003      2.00000
     65     -17.2308      2.00000
     66     -17.2286      2.00000
     67     -17.1431      2.00000
     68     -17.1078      2.00000
     69     -17.0978      2.00000
     70     -17.0341      2.00000
     71     -17.0267      2.00000
     72     -16.9727      2.00000
     73     -16.9506      2.00000
     74     -16.9322      2.00000
     75     -16.8802      2.00000
     76     -16.8693      2.00000
     77     -16.7524      2.00000
     78     -16.7449      2.00000
     79     -16.6397      2.00000
     80     -16.4420      2.00000
     81     -16.3783      2.00000
     82     -16.3671      2.00000
     83     -16.3456      2.00000
     84     -16.3217      2.00000
     85     -16.2873      2.00000
     86     -16.1484      2.00000
     87     -16.1317      2.00000
     88     -16.0761      2.00000
     89     -16.0530      2.00000
     90     -15.9858      2.00000
     91     -15.9747      2.00000
     92     -15.9576      2.00000
     93     -15.9450      2.00000
     94     -15.8840      2.00000
     95     -15.8797      2.00000
     96     -15.8084      2.00000
     97     -15.7750      2.00000
     98     -15.7661      2.00000
     99     -15.7553      2.00000
    100     -15.7314      2.00000
    101     -15.6681      2.00000
    102     -15.6652      2.00000
    103     -15.6362      2.00000
    104     -15.5928      2.00000
    105     -15.5507      2.00000
    106     -15.5450      2.00000
    107     -15.4980      2.00000
    108     -15.4735      2.00000
    109     -15.4247      2.00000
    110     -15.3997      2.00000
    111     -15.3309      2.00000
    112     -15.3284      2.00000
    113     -15.3281      2.00000
    114     -15.2984      2.00000
    115     -15.1997      2.00000
    116     -15.1822      2.00000
    117     -14.8063      2.00000
    118     -14.6098      2.00000
    119     -14.4545      2.00000
    120     -14.4161      2.00000
    121     -14.4006      2.00000
    122     -14.3804      2.00000
    123     -14.1194      2.00000
    124     -14.0561      2.00000
    125     -14.0506      2.00000
    126     -13.9944      2.00000
    127     -13.9696      2.00000
    128     -13.9425      2.00000
    129     -13.8984      2.00000
    130     -13.8614      2.00000
    131     -13.8158      2.00000
    132     -13.7760      2.00000
    133     -13.7336      2.00000
    134     -13.6727      2.00000
    135     -13.6466      2.00000
    136     -13.5358      2.00000
    137     -13.5235      2.00000
    138      -5.4620      2.00000
    139      -5.3172      2.00000
    140      -5.3121      2.00000
    141      -5.3023      2.00000
    142      -5.2806      2.00000
    143      -5.1826      2.00000
    144      -5.1669      2.00000
    145      -5.0620      2.00000
    146      -4.9608      2.00000
    147      -4.9079      2.00000
    148      -4.8403      2.00000
    149      -4.7991      2.00000
    150      -4.7911      2.00000
    151      -4.7656      2.00000
    152      -4.7375      2.00000
    153      -4.6687      2.00000
    154      -4.5842      2.00000
    155      -4.4601      2.00000
    156      -4.1561      2.00000
    157      -4.0756      2.00000
    158      -4.0484      2.00000
    159      -3.9808      2.00000
    160      -3.9572      2.00000
    161      -3.8597      2.00000
    162      -3.8316      2.00000
    163      -3.8011      2.00000
    164      -3.6894      2.00000
    165      -3.6712      2.00000
    166      -3.5329      2.00000
    167      -3.5164      2.00000
    168      -3.4354      2.00000
    169      -3.4048      2.00000
    170      -3.3958      2.00000
    171      -3.2957      2.00000
    172      -3.2343      2.00000
    173      -3.1588      2.00000
    174      -3.1435      2.00000
    175      -3.1114      2.00000
    176      -3.0884      2.00000
    177      -3.0643      2.00000
    178      -3.0496      2.00000
    179      -2.9666      2.00000
    180      -2.9233      2.00000
    181      -2.9231      2.00000
    182      -2.8190      2.00000
    183      -2.7717      2.00000
    184      -2.7605      2.00000
    185      -2.7466      2.00000
    186      -2.7291      2.00000
    187      -2.7284      2.00000
    188      -2.6148      2.00000
    189      -2.5254      2.00000
    190      -2.3856      2.00000
    191      -2.3735      2.00000
    192      -2.3469      2.00000
    193      -2.3237      2.00000
    194      -2.2301      2.00000
    195      -2.2099      2.00000
    196      -2.1023      2.00000
    197      -2.0883      2.00000
    198      -2.0280      2.00000
    199      -1.9263      2.00000
    200      -1.9144      2.00000
    201      -1.7379      2.00000
    202      -1.7125      2.00000
    203      -1.6874      2.00000
    204      -1.5401      2.00000
    205      -1.5029      2.00000
    206      -1.4600      2.00000
    207      -1.4270      2.00000
    208      -1.4086      2.00000
    209      -1.2673      2.00000
    210      -1.2370      2.00000
    211      -1.0222      2.00000
    212      -0.9818      2.00000
    213      -0.9554      2.00000
    214      -0.7245      2.00000
    215      -0.6822      2.00000
    216      -0.6631      2.00000
    217      -0.5914      2.00000
    218      -0.4900      2.00000
    219      -0.4604      2.00000
    220      -0.4374      2.00000
    221      -0.3221      2.00000
    222      -0.2908      2.00000
    223      -0.2741      2.00000
    224      -0.2700      2.00000
    225      -0.2437      2.00000
    226      -0.2251      2.00000
    227      -0.2187      2.00000
    228      -0.1918      2.00000
    229      -0.0135      2.00000
    230       0.0085      2.00000
    231       0.0383      2.00000
    232       0.0412      2.00000
    233       0.2614      2.00000
    234       0.2735      2.00000
    235       0.5283      2.00000
    236       0.5411      2.00000
    237       0.8162      2.00000
    238       0.8304      2.00000
    239       0.9773      2.00000
    240       1.0019      2.00000
    241       1.0964      2.00000
    242       1.1174      2.00000
    243       1.2749      2.00000
    244       1.3413      2.00000
    245       1.3571      2.00000
    246       1.3736      2.00000
    247       1.3981      2.00000
    248       1.4385      2.00000
    249       5.6384      0.00000
    250       5.6512      0.00000
    251       5.7539      0.00000
    252       5.7627      0.00000
    253       5.7639      0.00000
    254       5.7722      0.00000
    255       5.8419      0.00000
    256       5.8504      0.00000
    257       5.8651      0.00000
    258       5.8735      0.00000
    259       5.9768      0.00000
    260       5.9853      0.00000
    261       6.0184      0.00000
    262       6.0272      0.00000
    263       6.1024      0.00000
    264       6.1405      0.00000
    265       6.1503      0.00000
    266       6.1592      0.00000
    267       6.1968      0.00000
    268       6.2014      0.00000
    269       6.2107      0.00000
    270       6.2539      0.00000
    271       6.3126      0.00000
    272       6.3408      0.00000
    273       6.3463      0.00000
    274       6.3767      0.00000
    275       6.3797      0.00000
    276       6.4045      0.00000
    277       6.5679      0.00000
    278       6.6039      0.00000
    279       6.6239      0.00000
    280       6.7708      0.00000
    281       6.7880      0.00000
    282       6.8474      0.00000
    283       6.8885      0.00000
    284       6.9334      0.00000
    285       6.9971      0.00000
    286       7.0279      0.00000
    287       7.2014      0.00000
    288       7.4103      0.00000
    289       7.4611      0.00000
    290       7.5398      0.00000
    291       7.5495      0.00000
    292       7.6072      0.00000
    293       7.6130      0.00000
    294       7.6521      0.00000
    295       7.6946      0.00000
    296       7.7360      0.00000
    297       7.8136      0.00000
    298       7.8540      0.00000
    299       7.8822      0.00000
    300       7.8903      0.00000
    301       7.9202      0.00000
    302       8.1670      0.00000
    303       8.3485      0.00000
    304       8.3488      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 -24.551   0.000   0.005  -0.000  -0.000  -0.005   0.000
-24.551  12.578   0.000  -0.001  -0.000  -0.000  -0.001   0.000
  0.000   0.000 -12.119  -0.000  -0.000   8.743   0.000   0.000
  0.005  -0.001  -0.000 -12.135  -0.000   0.000   8.755   0.000
 -0.000  -0.000  -0.000  -0.000 -12.119   0.000   0.000   8.743
 -0.000  -0.000   8.743   0.000   0.000   6.572  -0.000  -0.000
 -0.005  -0.001   0.000   8.755   0.000  -0.000   6.565   0.000
  0.000   0.000   0.000   0.000   8.743  -0.000   0.000   6.572
 -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   0.000  -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
 -0.010   0.001  -0.000   0.006   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  -0.025   0.000  -0.000   0.000   0.000   0.022
 -0.054   1.337   0.000  -0.008  -0.000   0.000   0.021   0.000   0.000   0.000  -0.255   0.000   0.000   0.000   0.000   0.192
  0.000   0.000   2.003   0.000   0.000  -0.062   0.000   0.000  -0.000  -0.005   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   0.004   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  -0.005   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  -0.008
  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   2.174   0.000   0.000   0.000  -0.000  -0.971   0.000   0.000
 -0.000  -0.000  -0.005   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
 -0.025  -0.255   0.000   0.004  -0.000   0.000   0.036   0.000   0.000   0.000   5.551   0.000   0.000   0.000  -0.000  -3.093
  0.000   0.000  -0.000   0.000  -0.005   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   6.814   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.971  -0.000   0.000   0.000   0.000   0.575   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
  0.022   0.192   0.000  -0.011   0.000   0.000  -0.008   0.000   0.000   0.000  -3.093   0.000  -0.000   0.000   0.000   1.762
  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  -3.954   0.000   0.000   0.000


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


    CHARGE:  cpu time    0.9316: real time    0.9343
    FORLOC:  cpu time    0.0127: real time    0.0127
    FORNL :  cpu time    7.2056: real time    7.2250
    STRESS:  cpu time   94.2664: real time   94.5353
    FORCOR:  cpu time    0.1620: real time    0.1625
    FORHAR:  cpu time    0.0227: real time    0.0229
    MIXING:  cpu time    0.0058: real time    0.0058
    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)   -2473.49439 -2469.76563 -2474.96307    -1.09457    -0.00000     0.00001
  Local  ************************************    -0.00000    -0.00000     0.00000
  n-local -1774.36754 -1626.83742 -1696.28914     0.52553     0.00002    -0.00010
  augment   811.81479   811.81479   808.70463     0.00000     0.00004     0.00004
  Kinetic  9217.69222  9318.01658  9239.12157   -34.97619    -0.00002     0.00041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      33.52380    33.52380     2.23072     0.00000     0.00000    -0.00000
  in kB      43.96072    43.96072     2.92521     0.00000     0.00000    -0.00000
  external pressure =       30.28 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
 -----------------------------------------------------------------------------------------------
   0.291E-12 0.242E-11 -.129E+05   0.822E-14 -.682E-14 0.129E+05   -.321E-22 0.339E-22 -.110E+01   0.707E-12 -.116E-12 -.385E+00
   0.239E-12 0.542E-12 -.110E+04   0.451E-13 0.137E-13 0.110E+04   -.142E-22 0.722E-22 0.127E+01   0.690E-13 0.309E-12 -.631E-01
   0.244E-12 0.624E-13 -.348E+04   0.280E-13 0.240E-13 0.348E+04   -.181E-22 0.395E-22 0.248E+00   0.458E-12 0.151E-12 -.159E+00
   0.229E-12 0.147E-11 -.105E+05   -.298E-13 0.321E-13 0.105E+05   0.182E-22 -.200E-23 -.222E-01   0.567E-12 -.597E-13 -.316E+00
   0.233E-12 0.173E-11 -.583E+04   -.264E-13 -.174E-13 0.583E+04   0.409E-23 -.374E-22 0.430E-01   0.579E-12 -.331E-13 -.234E+00
   0.165E-12 0.246E-11 -.819E+04   0.181E-13 0.283E-13 0.819E+04   -.704E-23 -.125E-22 0.374E-01   0.433E-12 -.103E-12 -.280E+00
   0.104E-12 0.456E-13 -.161E+04   -.109E-14 -.133E-13 0.161E+04   0.260E-22 -.409E-23 0.239E+00   0.160E-12 -.663E-13 -.731E-01
   0.110E-12 0.325E-14 0.164E+04   -.118E-13 0.215E-13 -.164E+04   -.165E-21 0.646E-20 -.127E+00   -.609E-13 0.453E-13 0.187E-01
   0.135E-12 -.731E-13 -.378E+04   -.139E-13 -.159E-13 0.378E+04   0.766E-23 0.148E-23 -.170E-01   0.308E-12 0.284E-13 -.129E+00
   0.153E-12 0.114E-11 0.113E+04   0.627E-14 0.973E-14 -.114E+04   0.414E-22 0.664E-22 0.441E+01   0.956E-13 -.168E-12 0.100E-01
   0.276E-13 0.567E-12 0.539E+03   0.341E-13 -.338E-14 -.540E+03   -.780E-21 -.165E-21 0.520E+00   0.289E-14 0.165E-12 0.100E-02
   0.144E-12 -.262E-13 0.539E+03   0.191E-13 -.176E-14 -.540E+03   0.381E-21 0.259E-21 0.520E+00   -.201E-13 -.191E-13 0.100E-02
   0.238E-13 0.224E-12 -.378E+04   -.115E-13 -.196E-14 0.378E+04   -.244E-23 -.111E-22 -.170E-01   -.202E-12 -.528E-12 -.129E+00
   0.137E-12 0.828E-12 0.256E+02   -.235E-14 0.660E-14 -.324E+02   -.143E-22 0.377E-22 0.680E+01   0.257E-12 -.263E-12 -.514E-02
   -.715E-14 0.247E-12 -.531E+03   -.175E-13 -.479E-14 0.530E+03   -.589E-22 -.152E-23 0.740E+00   0.109E-13 0.955E-13 -.310E-01
   0.668E-15 0.390E-13 0.164E+04   0.292E-14 0.594E-14 -.164E+04   -.288E-20 -.174E-21 -.127E+00   -.552E-14 0.156E-12 0.187E-01
   0.931E-13 0.274E-14 -.531E+03   -.251E-13 -.444E-15 0.530E+03   -.134E-23 0.605E-22 0.740E+00   0.363E-13 -.139E-12 -.310E-01
   0.118E-12 -.134E-12 -.324E+04   0.764E-14 -.503E-14 0.324E+04   0.224E-23 -.133E-22 0.125E+00   0.258E-12 -.440E-12 -.123E+00
   0.159E-12 0.175E-11 -.106E+04   0.296E-13 0.381E-14 0.106E+04   -.543E-23 -.613E-23 0.121E+01   0.360E-12 -.164E-12 -.526E-01
   -.709E-14 0.209E-12 -.161E+04   -.345E-13 -.911E-15 0.161E+04   -.143E-22 -.556E-23 0.239E+00   -.200E-12 -.222E-12 -.731E-01
   0.196E-12 0.183E-12 -.215E+04   0.548E-14 -.585E-14 0.215E+04   0.819E-23 0.228E-22 0.178E+00   0.479E-12 -.144E-12 -.937E-01
   0.956E-13 0.155E-11 -.659E+04   0.164E-14 0.499E-14 0.661E+04   -.352E-23 0.198E-22 -.134E+02   0.193E-13 -.246E-12 -.158E+00
   0.133E-12 0.512E-12 0.223E+04   -.845E-14 -.175E-14 -.223E+04   -.299E-21 0.139E-21 0.339E+01   -.629E-13 -.225E-12 0.278E-01
   0.106E-12 0.418E-12 -.433E+04   -.385E-14 0.388E-14 0.433E+04   -.146E-23 0.194E-24 -.180E+00   0.918E-13 -.428E-12 -.134E+00
   0.187E-12 -.537E-13 -.595E+04   0.698E-14 0.157E-13 0.595E+04   0.180E-23 -.377E-22 0.563E+00   0.432E-12 -.119E-12 -.176E+00
   0.131E-12 0.996E-12 0.674E+04   -.191E-13 0.186E-14 -.676E+04   0.142E-21 -.927E-21 0.121E+02   -.380E-12 0.300E-12 0.792E-01
   0.164E-13 0.136E-12 0.605E+04   0.275E-13 -.124E-14 -.605E+04   -.150E-19 -.347E-21 -.212E+01   0.117E-13 0.250E-12 0.748E-01
   0.135E-12 -.302E-13 0.605E+04   0.684E-14 0.763E-14 -.605E+04   0.713E-21 0.604E-20 -.212E+01   -.125E-12 0.108E-12 0.748E-01
   -.713E-14 -.115E-11 -.595E+04   0.162E-13 0.382E-14 0.595E+04   0.149E-22 -.449E-23 0.563E+00   -.388E-12 -.533E-12 -.176E+00
   0.188E-12 0.975E-12 -.542E+04   -.432E-13 -.194E-14 0.542E+04   0.311E-23 -.788E-23 -.458E+00   0.156E-12 -.426E-12 -.159E+00
   0.126E-12 0.674E-12 0.555E+04   -.705E-14 0.100E-13 -.555E+04   -.539E-21 0.159E-21 0.294E+01   -.292E-12 0.324E-12 0.675E-01
   -.228E-13 0.131E-12 0.496E+04   0.206E-13 0.140E-14 -.496E+04   0.216E-19 0.312E-21 -.477E+00   -.178E-12 0.800E-13 0.615E-01
   0.129E-12 0.592E-13 0.496E+04   0.118E-13 -.230E-13 -.496E+04   -.197E-21 0.137E-19 -.477E+00   0.239E-13 0.457E-13 0.615E-01
   0.126E-12 0.320E-14 -.269E+04   -.115E-13 0.144E-13 0.269E+04   0.281E-23 -.149E-23 0.101E+00   0.238E-12 -.718E-14 -.108E+00
   0.150E-12 0.377E-13 0.443E+04   -.263E-13 0.155E-13 -.443E+04   0.466E-22 0.945E-22 0.211E+01   -.140E-12 -.873E-14 0.557E-01
   0.860E-14 -.178E-12 0.385E+04   0.258E-13 0.290E-14 -.385E+04   0.965E-20 -.819E-21 -.263E+00   -.218E-12 0.394E-13 0.510E-01
   0.125E-12 0.209E-13 0.385E+04   -.346E-14 -.137E-13 -.385E+04   0.527E-21 0.173E-19 -.263E+00   -.548E-14 0.159E-14 0.510E-01
   0.161E-12 0.305E-14 -.487E+04   0.251E-14 -.220E-13 0.487E+04   -.589E-23 0.281E-22 0.223E+00   0.327E-12 -.234E-13 -.146E+00
   0.262E-13 -.613E-12 -.487E+04   -.240E-15 0.866E-14 0.487E+04   0.451E-22 -.691E-23 0.223E+00   -.255E-12 -.590E-12 -.146E+00
   0.132E-12 0.142E-11 0.333E+04   0.600E-14 0.532E-14 -.333E+04   -.157E-21 0.619E-22 0.254E+01   -.783E-13 -.615E-13 0.456E-01
   0.288E-13 0.140E-12 0.275E+04   -.240E-13 -.223E-14 -.275E+04   0.946E-20 0.385E-21 -.213E+00   -.257E-12 0.354E-13 0.368E-01
   0.134E-12 -.251E-13 0.275E+04   -.519E-14 -.190E-13 -.275E+04   -.573E-21 -.517E-20 -.213E+00   0.246E-13 0.275E-13 0.368E-01
   -.196E-13 0.169E-12 -.269E+04   0.297E-13 -.144E-14 0.269E+04   0.308E-23 -.856E-23 0.101E+00   -.240E-12 -.360E-12 -.108E+00
   0.319E-13 0.174E-12 -.721E+04   -.610E-14 0.417E-14 0.721E+04   -.328E-24 -.383E-23 0.886E-01   -.898E-14 0.234E-12 -.226E+00
   0.720E-13 -.740E-13 -.902E+04   -.775E-15 -.615E-14 0.902E+04   -.610E-24 -.455E-24 0.418E+00   0.773E-13 0.206E-12 -.270E+00
   -.432E-13 -.102E-12 0.110E+05   -.362E-13 0.145E-14 -.110E+05   -.264E-22 -.277E-22 -.499E+01   0.112E-12 -.209E-12 0.127E+00
   0.553E-13 0.117E-12 -.358E+04   -.124E-13 -.893E-14 0.358E+04   0.231E-23 -.120E-23 0.185E+00   -.143E-12 0.182E-12 -.154E+00
   -.225E-13 0.927E-13 -.177E+04   -.348E-13 0.116E-13 0.177E+04   -.213E-24 0.176E-24 0.912E+00   0.335E-13 -.207E-13 -.871E-01
   0.226E-14 0.125E-13 -.108E+05   -.172E-13 -.148E-13 0.108E+05   -.450E-23 0.173E-22 0.292E+01   0.139E-12 0.525E-14 -.259E+00
   0.164E-12 -.225E-12 0.185E+04   -.241E-13 -.156E-13 -.185E+04   -.116E-23 -.682E-23 0.156E+01   0.108E-12 -.459E-13 0.177E-01
   0.906E-13 -.179E-13 0.368E+04   -.598E-13 -.118E-13 -.369E+04   -.689E-24 -.851E-23 0.889E+00   -.108E-12 0.668E-13 0.469E-01
   -.103E-12 0.151E-13 0.552E+04   -.813E-14 -.644E-14 -.552E+04   -.107E-22 -.228E-22 0.565E+00   -.179E-12 -.435E-14 0.751E-01
   -.544E-13 0.110E-12 0.736E+04   -.264E-13 -.276E-13 -.736E+04   0.270E-22 0.325E-22 0.268E+00   -.239E-12 -.619E-13 0.935E-01
   -.608E-13 -.362E-13 0.919E+04   -.331E-13 -.110E-14 -.919E+04   -.712E-23 -.530E-23 -.571E+00   -.127E-12 -.192E-12 0.113E+00
   0.297E-13 -.179E-12 -.540E+04   -.949E-14 0.208E-14 0.540E+04   0.143E-23 0.433E-25 0.570E-01   -.152E-12 0.278E-12 -.203E+00
   -.245E-13 -.259E-12 0.358E+02   -.391E-13 -.999E-14 -.392E+02   0.670E-24 -.248E-23 0.345E+01   0.166E-12 -.190E-13 -.124E-01
   0.294E-12 0.111E-11 0.113E+04   -.458E-13 0.186E-13 -.113E+04   -.207E-20 -.177E-20 0.143E+01   0.166E-12 0.325E-12 0.475E-02
   0.276E-12 0.294E-11 0.332E+04   0.365E-13 -.205E-13 -.332E+04   -.150E-20 0.114E-19 0.807E+00   0.101E-12 0.182E-12 0.382E-01
   0.302E-12 0.215E-11 0.552E+04   0.156E-13 0.160E-13 -.553E+04   -.255E-20 0.125E-20 0.568E+00   0.569E-12 0.275E-12 0.745E-01
   0.315E-12 0.378E-12 0.773E+04   -.346E-13 0.145E-13 -.773E+04   -.319E-20 0.121E-19 0.407E+00   0.789E-12 0.262E-12 0.103E+00
   0.243E-12 0.186E-11 0.994E+04   -.256E-13 0.475E-14 -.994E+04   0.436E-20 -.337E-20 0.358E+00   0.662E-12 0.838E-13 0.123E+00
   0.266E-12 0.198E-11 0.122E+05   0.385E-14 -.812E-14 -.122E+05   0.472E-20 -.187E-20 0.478E+00   0.470E-12 0.128E-12 0.153E+00
 -----------------------------------------------------------------------------------------------
   0.857E-11 0.261E-10 -.273E+02   -.324E-12 0.201E-13 0.909E-11   0.217E-19 0.552E-19 0.303E+02   0.543E-11 -.165E-11 -.296E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.95400      1.95400     45.64379        -0.000000     -0.000000      0.000638
      1.95400      1.95400     25.13128         0.000000     -0.000000     -0.003025
      1.95400      1.95400     29.23604         0.000000     -0.000000      0.000106
      1.95400      1.95400     41.53049        -0.000000     -0.000000      0.005979
      1.95400      1.95400     33.33497         0.000000     -0.000000      0.001677
      1.95400      1.95400     37.42511         0.000000      0.000000      0.000529
      1.95400      0.00000     29.24769        -0.000000      0.000000      0.000463
      1.95400      0.00000     17.24163         0.000000     -0.000000      0.000366
      1.95400      0.00000     37.42719        -0.000000      0.000000      0.001079
      1.95400      1.95400     19.20334        -0.000000      0.000000      0.001160
      0.00000      1.95400     21.18816         0.000000     -0.000000     -0.000767
      1.95400      0.00000     21.18816        -0.000000      0.000000     -0.000767
      0.00000      1.95400     37.42719        -0.000000     -0.000000      0.001079
      1.95400      1.95400     23.16637        -0.000000     -0.000000      0.000722
      0.00000      1.95400     25.20934         0.000000      0.000000      0.000304
      0.00000      1.95400     17.24163        -0.000000     -0.000000      0.000366
      1.95400      0.00000     25.20934        -0.000000     -0.000000      0.000304
      1.95400      1.95400     35.38231        -0.000000      0.000000     -0.001084
      1.95400      1.95400     27.20132         0.000000      0.000000      0.000483
      0.00000      1.95400     29.24769        -0.000000      0.000000      0.000463
      1.95400      1.95400     31.28829        -0.000000      0.000000      0.000211
      1.95400      1.95400     47.66836         0.000000     -0.000000      0.009650
      1.95400      1.95400     15.27617        -0.000000      0.000000     -0.000376
      1.95400      1.95400     39.47412        -0.000000     -0.000000      0.000574
      1.95400      0.00000     45.62687        -0.000000      0.000000      0.001567
      1.95400      1.95400     79.61235         0.000000      0.000000      0.005993
      0.00000      1.95400      1.57297        -0.000000     -0.000000      0.000272
      1.95400      0.00000      1.57297        -0.000000      0.000000      0.000272
      0.00000      1.95400     45.62687        -0.000000      0.000000      0.001567
      1.95400      1.95400     43.58600        -0.000000      0.000000     -0.001600
      1.95400      1.95400      3.54527         0.000000     -0.000000      0.001732
      0.00000      1.95400      5.49970        -0.000000     -0.000000     -0.001833
      1.95400      0.00000      5.49970        -0.000000     -0.000000     -0.001833
      1.95400      0.00000     33.33613        -0.000000     -0.000000      0.000679
      1.95400      1.95400      7.45147        -0.000000     -0.000000      0.002169
      0.00000      1.95400      9.40624        -0.000000      0.000000     -0.000771
      1.95400      0.00000      9.40624        -0.000000      0.000000     -0.000771
      1.95400      0.00000     41.53134         0.000000     -0.000000     -0.000416
      0.00000      1.95400     41.53134        -0.000000     -0.000000     -0.000416
      1.95400      1.95400     11.36070         0.000000      0.000000     -0.001181
      0.00000      1.95400     13.32162        -0.000000     -0.000000     -0.001637
      1.95400      0.00000     13.32162        -0.000000     -0.000000     -0.001637
      0.00000      1.95400     33.33613        -0.000000     -0.000000      0.000679
      0.00000      0.00000     39.47164        -0.000000     -0.000000      0.000611
      0.00000      0.00000     43.54509        -0.000000      0.000000      0.002770
      0.00000      0.00000     79.82638        -0.000000      0.000000     -0.006707
      0.00000      0.00000     31.27678        -0.000000     -0.000000      0.000011
      0.00000      0.00000     27.15347         0.000000     -0.000000      0.000222
      0.00000      0.00000     47.55618         0.000000      0.000000      0.004670
      0.00000      0.00000     19.08918         0.000000      0.000000     -0.001200
      0.00000      0.00000     15.20811         0.000000     -0.000000     -0.000640
      0.00000      0.00000     11.31600         0.000000      0.000000     -0.000359
      0.00000      0.00000      7.42737         0.000000     -0.000000     -0.000994
      0.00000      0.00000      3.56512         0.000000      0.000000     -0.000948
      0.00000      0.00000     35.37704        -0.000000     -0.000000      0.001039
      0.00000      0.00000     22.92891         0.000000     -0.000000     -0.000761
      1.95400      1.95400     21.07424        -0.000000     -0.000000     -0.001721
      1.95400      1.95400     17.16018        -0.000000     -0.000000     -0.004035
      1.95400      1.95400     13.26140        -0.000000      0.000000      0.001270
      1.95400      1.95400      9.36102         0.000000      0.000000     -0.004912
      1.95400      1.95400      5.46177         0.000000      0.000000     -0.001983
      1.95400      1.95400      1.51660         0.000000     -0.000000     -0.009304
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.100054


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2455.81172735 eV

  energy  without entropy=    -2455.75017884  energy(sigma->0) =    -2455.78095309
 


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


    POTLOK:  cpu time    1.2210: real time    1.2257


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time 4138.3031: real time 4151.0336
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   118680. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      47326. kBytes
   fftplans  :       7410. kBytes
   grid      :      10139. kBytes
   one-center:        108. kBytes
   wavefun   :      23697. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4155.467
                            User time (sec):     4107.307
                          System time (sec):       48.160
                         Elapsed time (sec):     4168.715
  
                   Maximum memory used (kb):      322540.
                   Average memory used (kb):           0.
  
                          Minor page faults:      3852598
                          Major page faults:            0
                 Voluntary context switches:        82117
