 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Nov 14 2022 15:58:24) complex          
  
 executed on             LinuxIFC date 2025.08.22  10:45:14
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  16 cores,    1 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ba_sv 06Sep2000               
 POTCAR:    PAW_PBE Ti_sv 26Sep2005               
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Ba_sv 06Sep2000               
   SHA256 =  db99e82e473f9273fc04f241d4a23dc413358649e2d1724098d22351b75b003b Ba
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Ba: 5s5p6s                                                           
   LEXCH  = PE                                                                  
   EATOM  =   700.8560 eV,   51.5115 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ba_sv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.400    partial core radius                                     
   POMASS =  137.327; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.800    outmost cutoff radius                                   
   RWIGS  =    3.740; RWIGS  =    1.979    wigner-seitz radius (au A)           
   ENMAX  =  187.181; ENMIN  =  140.386 eV                                      
   RCLOC  =    2.516    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  351.165                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.865    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.976    radius for radial grids                                 
   RDEPT  =    2.289    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   13 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -37249.5946   2.0000                                         
     2  0  0.50     -5887.1925   2.0000                                         
     2  1  1.50     -5278.3977   6.0000                                         
     3  0  0.50     -1242.7293   2.0000                                         
     3  1  1.50     -1047.6609   6.0000                                         
     3  2  2.50      -764.6158  10.0000                                         
     4  0  0.50      -243.8228   2.0000                                         
     4  1  1.50      -180.9218   6.0000                                         
     4  2  2.50       -89.6477  10.0000                                         
     5  0  0.50       -33.6549   2.0000                                         
     6  0  0.50        -3.2247   1.9900                                         
     5  1  1.50       -18.7193   6.0000                                         
     5  2  2.50        -2.0115   0.0100                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -33.6549039     23  2.800                                             
     0     -3.2246942     23  2.800                                             
     1    -18.7193050     23  2.700                                             
     1     27.2116520     23  2.700                                             
     2     -2.0115002     23  2.700                                             
     2      0.3057420     23  2.700                                             
  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               
   SHA256 =  4d747badb5a5ea28d858fbac70885b3f8929d6fd9e5b0dbe1ecb9878dc164da1 Ti
   COPYR  = (c) Copyright 26Sep2005 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Ti: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1588.0892 eV,  116.7213 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ti_sv 26Sep2005                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   47.880; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  274.610; ENMIN  =  205.957 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  482.848                                                            
   RMAX   =    2.348    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.381    radius for radial grids                                 
   RDEPT  =    1.930    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -4865.3608   2.0000                                         
     2  0  0.50      -533.1368   2.0000                                         
     2  1  1.50      -440.5031   6.0000                                         
     3  0  0.50       -59.3186   2.0000                                         
     4  0  0.50        -3.7291   1.0000                                         
     3  1  1.50       -35.7012   6.0000                                         
     3  2  2.50        -1.9157   3.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -59.3185931     23  1.800                                             
     0     -3.7290822     23  2.300                                             
     1    -35.7012045     23  2.300                                             
     1     -1.3605826     23  2.300                                             
     2     -1.9156920     23  2.300                                             
     2     -0.0236318     23  2.300                                             
     3     -1.3605826     23  2.300                                             
  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                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  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 H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/
   COPYR  = (c) Copyright 15Jun2001 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 

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

  PAW_PBE Ba_sv 06Sep2000               :
 energy of atom  1       EATOM= -700.8560
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
  PAW_PBE Ti_sv 26Sep2005               :
 energy of atom  2       EATOM=-1588.0892
 kinetic energy error for atom=    0.0046 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0224 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 
 
 POSCAR: Ba Ti  O  H                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ba Ti  O  H                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.006  0.996  0.993-  20 2.83  27 2.83  22 2.86  25 2.86  17 2.86  23 2.91  18 2.91  19 2.92
                            28 2.92  24 2.92  26 2.93  21 2.99  13 3.47  11 3.47  15 3.48  14 3.50
   2  0.007  0.995  0.498-  31 2.82  27 2.83  24 2.84  26 2.84  22 2.85  29 2.86  25 2.86  28 2.90
                            21 2.91  30 2.91  23 2.92  11 3.47  15 3.47  12 3.49  14 3.50  10 3.52
   3  0.498  0.996  0.993-  20 2.83  27 2.83  33 2.86  25 2.86  17 2.86  34 2.91  18 2.91  19 2.92
                            28 2.92  35 2.92  26 2.93  32 2.99  13 3.47  11 3.47  15 3.48  14 3.50
   4  0.006  0.501  0.993-  20 2.83  38 2.83  23 2.84  18 2.85  22 2.85  36 2.86  17 2.87  19 2.90
                            37 2.93  21 2.93  24 2.94  13 3.47  15 3.48  14 3.49  12 3.52  10 3.52
   5  0.006  0.502  0.498-  31 2.82  38 2.83  37 2.84  30 2.84  22 2.84  21 2.84  23 2.86  24 2.86
                            36 2.87  29 2.87  15 3.47  14 3.49  10 3.50  12 3.50   9 3.52  16 3.61
   6  0.497  0.995  0.498-  31 2.82  27 2.83  35 2.84  26 2.84  33 2.85  29 2.86  25 2.86  28 2.90
                            32 2.91  30 2.91  34 2.92  11 3.47  15 3.47  12 3.49  14 3.50  10 3.52
   7  0.498  0.501  0.993-  20 2.83  38 2.83  34 2.84  18 2.85  33 2.85  36 2.86  17 2.87  19 2.90
                            37 2.93  32 2.93  35 2.94  13 3.47  15 3.48  14 3.49  12 3.52  10 3.52
   8  0.497  0.502  0.498-  31 2.82  38 2.83  37 2.84  30 2.84  33 2.84  32 2.84  34 2.86  35 2.86
                            36 2.87  29 2.87  15 3.47  14 3.49  10 3.50  12 3.50   9 3.52  16 3.61
   9  0.252  0.250  0.248-  36 2.02  29 2.02  25 2.05  32 2.05  21 2.05  17 2.06   5 3.52   8 3.52
                             2 3.53   6 3.53   4 3.53   7 3.53   1 3.54   3 3.54
  10  0.752  0.747  0.744-  33 2.02  22 2.02  18 2.06  26 2.06  30 2.06  37 2.06   8 3.50   5 3.50
                             6 3.52   2 3.52   7 3.52   4 3.52   3 3.53   1 3.53
  11  0.752  0.764  0.246-  28 1.87  23 2.01  34 2.01  30 2.01  18 2.05   6 3.47   2 3.47   3 3.47
                             1 3.47   8 3.61   5 3.61   7 3.61   4 3.61
  12  0.252  0.248  0.744-  29 2.03  27 2.03  38 2.03  35 2.05  24 2.05  17 2.06   6 3.49   2 3.49
                             8 3.50   5 3.50   3 3.51   1 3.51   4 3.52   7 3.52
  13  0.752  0.248  0.762-  19 1.87  24 2.00  35 2.00  37 2.01  26 2.04   7 3.47   4 3.47   3 3.47
                             1 3.47   6 3.63   2 3.63   8 3.63   5 3.63
  14  0.252  0.747  0.245-  36 2.03  20 2.04  31 2.04  34 2.05  23 2.05  25 2.05   4 3.49   7 3.49
                             5 3.49   8 3.49   1 3.50   3 3.50   2 3.50   6 3.50
  15  0.252  0.748  0.746-  22 2.03  33 2.03  20 2.04  27 2.04  38 2.05  31 2.05   5 3.47   8 3.47
                             2 3.47   6 3.47   1 3.48   3 3.48   4 3.48   7 3.48
  16  0.752  0.245  0.241-  32 1.99  21 1.99  19 2.04  28 2.06   3 3.53   1 3.53   7 3.56   4 3.56
                             6 3.58   2 3.58   8 3.61   5 3.61
  17  0.252  0.248  0.996-   9 2.06  12 2.06   1 2.86   3 2.86   4 2.87   7 2.87
  18  0.752  0.742  0.996-  11 2.05  10 2.06   7 2.85   4 2.85   3 2.91   1 2.91
  19  0.752  0.249  0.991-  13 1.87  16 2.04   7 2.90   4 2.90   3 2.92   1 2.92
  20  0.252  0.748  0.996-  14 2.04  15 2.04   4 2.83   7 2.83   1 2.83   3 2.83
  21  0.998  0.254  0.254-  16 1.99   9 2.05   5 2.84   2 2.91   4 2.93   1 2.99
  22  0.001  0.748  0.745-  10 2.02  15 2.03   5 2.84   2 2.85   4 2.85   1 2.86
  23  0.999  0.742  0.244-  11 2.01  14 2.05   4 2.84   5 2.86   1 2.91   2 2.92
  24  0.998  0.247  0.738-  13 2.00  12 2.05   2 2.84   5 2.86   1 2.92   4 2.94
  25  0.252  0.998  0.245-  14 2.05   9 2.05   1 2.86   3 2.86   2 2.86   6 2.86
  26  0.752  0.999  0.738-  13 2.04  10 2.06   6 2.84   2 2.84   3 2.93   1 2.93
  27  0.252  0.998  0.746-  12 2.03  15 2.04   2 2.83   6 2.83   1 2.83   3 2.83
  28  0.752  0.993  0.247-  11 1.87  16 2.06   6 2.90   2 2.90   3 2.92   1 2.92
  29  0.252  0.248  0.495-   9 2.02  12 2.03   2 2.86   6 2.86   5 2.87   8 2.87
  30  0.752  0.742  0.491-  11 2.01  10 2.06   8 2.84   5 2.84   6 2.91   2 2.91
  31  0.252  0.748  0.495-  14 2.04  15 2.05   5 2.82   8 2.82   2 2.82   6 2.82
  32  0.506  0.254  0.254-  16 1.99   9 2.05   8 2.84   6 2.91   7 2.93   3 2.99
  33  0.502  0.748  0.745-  10 2.02  15 2.03   8 2.84   6 2.85   7 2.85   3 2.86
  34  0.505  0.742  0.244-  11 2.01  14 2.05   7 2.84   8 2.86   3 2.91   6 2.92
  35  0.505  0.247  0.738-  13 2.00  12 2.05   6 2.84   8 2.86   3 2.92   7 2.94
  36  0.252  0.498  0.245-   9 2.02  14 2.03   4 2.86   7 2.86   5 2.87   8 2.87
  37  0.752  0.494  0.737-  13 2.01  10 2.06   8 2.84   5 2.84   7 2.93   4 2.93
  38  0.252  0.497  0.746-  12 2.03  15 2.05   5 2.83   8 2.83   4 2.83   7 2.83
  39  0.752  0.497  0.248-
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     14 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333 -0.000000 -0.000000      2.000000
 -0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
 -0.333333  0.333333 -0.000000      2.000000
 -0.000000  0.000000  0.333333      2.000000
  0.333333  0.000000  0.333333      2.000000
 -0.333333  0.000000  0.333333      2.000000
  0.000000  0.333333  0.333333      2.000000
  0.333333  0.333333  0.333333      2.000000
 -0.333333  0.333333  0.333333      2.000000
 -0.000000 -0.333333  0.333333      2.000000
  0.333333 -0.333333  0.333333      2.000000
 -0.333333 -0.333333  0.333333      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.041223 -0.000000 -0.000000      2.000000
 -0.000000  0.040894  0.000015      2.000000
  0.041223  0.040894  0.000015      2.000000
 -0.041223  0.040894  0.000015      2.000000
  0.000000  0.000015  0.040825      2.000000
  0.041223  0.000015  0.040824      2.000000
 -0.041223  0.000015  0.040825      2.000000
  0.000000  0.040910  0.040840      2.000000
  0.041223  0.040910  0.040839      2.000000
 -0.041223  0.040910  0.040840      2.000000
  0.000000 -0.040879  0.040810      2.000000
  0.041223 -0.040879  0.040809      2.000000
 -0.041223 -0.040879  0.040810      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=    205
   number of dos      NEDOS =   1000   number of ions     NIONS =     39
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 216000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 201171
   dimension x,y,z NGX =    60 NGY =   60 NGZ =   60
   dimension x,y,z NGXF=   120 NGYF=  120 NGZF=  120
   support grid    NGXF=   240 NGYF=  240 NGZF=  240
   ions per type =               8   8  22   1
   NGX,Y,Z   is equivalent  to a cutoff of  12.34, 12.24, 12.22 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.67, 24.47, 24.43 a.u.

 SYSTEM =  BaTiO22H1V1                             
 POSCAR =  Ba Ti  O  H                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  14.74 14.86 14.89*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    400;   NELMIN=  3; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-06   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-05   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.149E-26a.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 = 137.33 47.88 16.00  1.00
  Ionic Valenz
   ZVAL   =  10.00 12.00  6.00  1.00
  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 =     309.0000    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  =   0.05  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     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.12E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      13.80        93.12
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.360684  2.571320 25.190661  1.851461
  Thomas-Fermi vector in A             =   2.487325
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 LDA+U is selected, type is set to LDAUTYPE =  2
   angular momentum for each species LDAUL =    -1    2   -1   -1
   U (eV)           for each species LDAUU =   0.0  3.3  0.0  0.0
   J (eV)           for each species LDAUJ =   0.0  0.0  0.0  0.0
 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 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           50
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      500.00
  volume of cell :      538.16
      direct lattice vectors                 reciprocal lattice vectors
     8.086097941  0.000000246 -0.000020629     0.123669044 -0.000000004 -0.000000330
     0.000000247  8.151074287 -0.003054912    -0.000000004  0.122683232  0.000044941
     0.000021810 -0.002990989  8.165019233     0.000000312  0.000045901  0.122473703

  length of vectors
     8.086097941  8.151074860  8.165019781     0.123669044  0.122683240  0.122473711


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.037
   0.04122301 -0.00000000 -0.00000011       0.074
  -0.00000000  0.04089441  0.00001498       0.074
   0.04122301  0.04089441  0.00001487       0.074
  -0.04122302  0.04089441  0.00001509       0.074
   0.00000010  0.00001530  0.04082457       0.074
   0.04122312  0.00001530  0.04082446       0.074
  -0.04122291  0.00001530  0.04082468       0.074
   0.00000010  0.04090971  0.04083955       0.074
   0.04122312  0.04090971  0.04083944       0.074
  -0.04122291  0.04090971  0.04083966       0.074
   0.00000011 -0.04087911  0.04080959       0.074
   0.04122312 -0.04087911  0.04080948       0.074
  -0.04122291 -0.04087911  0.04080970       0.074
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.037
   0.33333333 -0.00000000 -0.00000000       0.074
  -0.00000000  0.33333333  0.00000000       0.074
   0.33333333  0.33333333  0.00000000       0.074
  -0.33333333  0.33333333 -0.00000000       0.074
  -0.00000000  0.00000000  0.33333333       0.074
   0.33333333  0.00000000  0.33333333       0.074
  -0.33333333  0.00000000  0.33333333       0.074
   0.00000000  0.33333333  0.33333333       0.074
   0.33333333  0.33333333  0.33333333       0.074
  -0.33333333  0.33333333  0.33333333       0.074
  -0.00000000 -0.33333333  0.33333333       0.074
   0.33333333 -0.33333333  0.33333333       0.074
  -0.33333333 -0.33333333  0.33333333       0.074
 
 position of ions in fractional coordinates (direct lattice) 
   0.00623170  0.99555144  0.99333533
   0.00665869  0.99462496  0.49802666
   0.49756461  0.99555120  0.99333501
   0.00605909  0.50105695  0.99305527
   0.00643593  0.50210717  0.49840627
   0.49713749  0.99462481  0.49802683
   0.49773735  0.50105711  0.99305501
   0.49736033  0.50210728  0.49840639
   0.25189774  0.24976134  0.24752886
   0.75189738  0.74672986  0.74384688
   0.75189743  0.76350686  0.24558057
   0.25189819  0.24772289  0.74355969
   0.75189770  0.24793509  0.76207958
   0.25189797  0.74670584  0.24483656
   0.25189743  0.74826417  0.74599587
   0.75189672  0.24548078  0.24104706
   0.25189746  0.24779443  0.99578756
   0.75189735  0.74242907  0.99553202
   0.75189671  0.24919737  0.99082820
   0.25189754  0.74800126  0.99550862
   0.99814398  0.25380807  0.25365530
   0.00136717  0.74789941  0.74549301
   0.99896857  0.74222530  0.24411739
   0.99847651  0.24703362  0.73812717
   0.25189751  0.99818576  0.24496819
   0.75189733  0.99908477  0.73812012
   0.25189749  0.99824612  0.74568636
   0.75189682  0.99262782  0.24720151
   0.25189728  0.24763642  0.49547262
   0.75189719  0.74172915  0.49137931
   0.25189767  0.74804480  0.49464152
   0.50564956  0.25380817  0.25365533
   0.50242799  0.74789943  0.74549302
   0.50482614  0.74222505  0.24411732
   0.50531797  0.24703350  0.73812690
   0.25189722  0.49762334  0.24485557
   0.75189725  0.49372005  0.73726538
   0.25189756  0.49724758  0.74567049
   0.75189669  0.49677819  0.24777274
 
 position of ions in cartesian coordinates  (Angst):
   0.05041202  8.11184268  8.10756060
   0.05385395  8.10577235  4.06335863
   4.02337805  8.11184088  8.10754788
   0.04901616  4.08118225  8.10678453
   0.05205259  4.09122214  4.06796274
   4.01991351  8.10577123  4.06334987
   4.02477476  4.08118365  8.10677231
   4.02171532  4.09122313  4.06795359
   2.03687527  2.03508292  2.02030971
   6.07993223  6.08442593  6.07122736
   6.07992177  6.22266675  2.00282213
   2.03688970  2.01698378  6.07041717
   6.07993512  2.01865813  6.22162149
   2.03687715  6.08572255  1.99680888
   2.03688371  6.09692563  6.08877957
   6.07991582  2.00021132  1.96738843
   2.03688929  2.01681244  8.12986241
   6.07993752  6.04861706  8.12625450
   6.07993209  2.02826287  8.08935456
   2.03689005  6.09403634  8.12605673
   8.07109557  2.06804996  2.07030447
   0.01107150  6.09395385  6.08467993
   8.07776318  6.04920366  1.99093517
   8.07379498  2.01138189  6.02604725
   2.03687349  8.13555367  1.99711542
   6.07993178  8.14140664  6.02369737
   2.03688426  8.13454800  6.08548873
   6.07991697  8.09024393  2.01535720
   2.03687697  2.01702096  4.04478177
   6.07992519  6.04441991  4.00984010
   2.03688018  6.09588932  4.03646708
   4.08873745  2.06805070  2.07031486
   4.06269841  6.09395415  6.08466968
   4.08207910  6.04920152  1.99094474
   4.08606676  2.01138082  6.02605525
   2.03687106  4.05543254  1.99772508
   6.07993100  4.02214387  6.01826221
   2.03688471  4.05087169  6.08688967
   6.07991581  4.04853505  2.02153604
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   13631
 k-point  2 :   0.3333-0.0000-0.0000  plane waves:   13640
 k-point  3 :  -0.0000 0.3333 0.0000  plane waves:   13636
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   13686
 k-point  5 :  -0.3333 0.3333-0.0000  plane waves:   13686
 k-point  6 :  -0.0000 0.0000 0.3333  plane waves:   13650
 k-point  7 :   0.3333 0.0000 0.3333  plane waves:   13686
 k-point  8 :  -0.3333 0.0000 0.3333  plane waves:   13686
 k-point  9 :   0.0000 0.3333 0.3333  plane waves:   13661
 k-point 10 :   0.3333 0.3333 0.3333  plane waves:   13649
 k-point 11 :  -0.3333 0.3333 0.3333  plane waves:   13649
 k-point 12 :  -0.0000-0.3333 0.3333  plane waves:   13659
 k-point 13 :   0.3333-0.3333 0.3333  plane waves:   13653
 k-point 14 :  -0.3333-0.3333 0.3333  plane waves:   13653

 maximum and minimum number of plane-waves per node :       875      824

 maximum number of plane-waves:     13686
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   14
   IXMIN=  -15   IYMIN=  -15   IZMIN=  -15


 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   148484. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7480. kBytes
   fftplans  :      16343. kBytes
   grid      :      12372. kBytes
   one-center:         93. kBytes
   wavefun   :      82196. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 29   NGZ = 29
  (NGX  =120   NGY  =120   NGZ  =120)
  gives a total of  24389 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     309.0000000 magnetization      39.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        12276 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.218
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0012: real time    0.0012


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


    POTLOK:  cpu time    0.0704: real time    0.0710
    SETDIJ:  cpu time    0.5439: real time    0.5465
     EDDAV:  cpu time   12.3389: real time   12.4088
       DOS:  cpu time    0.0128: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time   12.9660: real time   13.0391

 eigenvalue-minimisations  : 11480
 total energy-change (2. order) : 0.3996310E+04  (-0.1447210E+05)
 number of electron     309.0000000 magnetization      39.0000000
 augmentation part      309.0000000 magnetization      39.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7133.59826855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1320.44858905
  PAW double counting   =     21876.92404734   -21732.26045936
  entropy T*S    EENTRO =        -0.01700370
  eigenvalues    EBANDS =      1015.48652642
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      3996.30996075 eV

  energy without entropy =     3996.32696445  energy(sigma->0) =     3996.31846260


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




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


     EDDAV:  cpu time   12.6096: real time   12.6758
       DOS:  cpu time    0.0121: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time   12.6217: real time   12.6880

 eigenvalue-minimisations  : 11816
 total energy-change (2. order) :-0.3613217E+04  (-0.3357338E+04)
 number of electron     309.0000000 magnetization      39.0000000
 augmentation part      309.0000000 magnetization      39.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7133.59826855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1320.44858905
  PAW double counting   =     21876.92404734   -21732.26045936
  entropy T*S    EENTRO =        -0.00828706
  eigenvalues    EBANDS =     -2597.73965738
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       383.09249358 eV

  energy without entropy =      383.10078064  energy(sigma->0) =      383.09663711


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




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


     EDDAV:  cpu time   14.0646: real time   14.1369
       DOS:  cpu time    0.0133: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time   14.0779: real time   14.1503

 eigenvalue-minimisations  : 13592
 total energy-change (2. order) :-0.6832348E+03  (-0.6665864E+03)
 number of electron     309.0000000 magnetization      39.0000000
 augmentation part      309.0000000 magnetization      39.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7133.59826855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1320.44858905
  PAW double counting   =     21876.92404734   -21732.26045936
  entropy T*S    EENTRO =        -0.00723848
  eigenvalues    EBANDS =     -3280.97549543
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.14229589 eV

  energy without entropy =     -300.13505741  energy(sigma->0) =     -300.13867665


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




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


     EDDAV:  cpu time   16.6726: real time   16.7621
       DOS:  cpu time    0.0125: real time    0.0126
    --------------------------------------------
      LOOP:  cpu time   16.6851: real time   16.7747

 eigenvalue-minimisations  : 16776
 total energy-change (2. order) :-0.5692094E+02  (-0.5651430E+02)
 number of electron     309.0000000 magnetization      39.0000000
 augmentation part      309.0000000 magnetization      39.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7133.59826855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1320.44858905
  PAW double counting   =     21876.92404734   -21732.26045936
  entropy T*S    EENTRO =        -0.00891170
  eigenvalues    EBANDS =     -3337.89476225
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -357.06323593 eV

  energy without entropy =     -357.05432423  energy(sigma->0) =     -357.05878008


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




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


     EDDAV:  cpu time   17.7244: real time   17.8136
       DOS:  cpu time    0.0132: real time    0.0132
    CHARGE:  cpu time    0.5626: real time    0.5653
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   18.3022: real time   18.3942

 eigenvalue-minimisations  : 18104
 total energy-change (2. order) :-0.3873768E+01  (-0.3866828E+01)
 number of electron     309.0000001 magnetization      16.3529147
 augmentation part       31.3946209 magnetization      16.0499745

 Broyden mixing:
  rms(total) = 0.70020E+01    rms(broyden)= 0.70013E+01
  rms(prec ) = 0.93912E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7133.59826855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1320.44858905
  PAW double counting   =     21876.92404734   -21732.26045936
  entropy T*S    EENTRO =        -0.00928304
  eigenvalues    EBANDS =     -3341.76815931
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -360.93700433 eV

  energy without entropy =     -360.92772129  energy(sigma->0) =     -360.93236281


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




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


    POTLOK:  cpu time    0.0700: real time    0.0707
    SETDIJ:  cpu time    0.5433: real time    0.5457
     EDDAV:  cpu time   16.6581: real time   16.7383
       DOS:  cpu time    0.0130: real time    0.0130
    CHARGE:  cpu time    0.5656: real time    0.5683
    MIXING:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   17.8520: real time   17.9379

 eigenvalue-minimisations  : 16800
 total energy-change (2. order) : 0.8299896E+02  (-0.4704706E+02)
 number of electron     309.0000002 magnetization       9.4631150
 augmentation part       32.4821379 magnetization       7.7573535

 Broyden mixing:
  rms(total) = 0.27576E+01    rms(broyden)= 0.27555E+01
  rms(prec ) = 0.32645E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  0.7925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7107.79813880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1331.31937733
  PAW double counting   =     24527.81154441   -24428.54879752
  entropy T*S    EENTRO =        -0.01416443
  eigenvalues    EBANDS =     -3250.03439560
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -277.93804508 eV

  energy without entropy =     -277.92388065  energy(sigma->0) =     -277.93096287


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




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


    POTLOK:  cpu time    0.0702: real time    0.0708
    SETDIJ:  cpu time    0.5424: real time    0.5447
     EDDAV:  cpu time   16.2834: real time   16.3630
       DOS:  cpu time    0.0133: real time    0.0134
    CHARGE:  cpu time    0.5899: real time    0.5928
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   17.5012: real time   17.5867

 eigenvalue-minimisations  : 16112
 total energy-change (2. order) :-0.7996382E+01  (-0.9314946E+01)
 number of electron     309.0000001 magnetization       5.3823036
 augmentation part       28.5814960 magnetization       3.6690704

 Broyden mixing:
  rms(total) = 0.16433E+01    rms(broyden)= 0.16432E+01
  rms(prec ) = 0.19077E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8578
  0.9706  0.7451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7110.13955775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1325.92848240
  PAW double counting   =     26154.95480245   -26057.14916684
  entropy T*S    EENTRO =        -0.00524841
  eigenvalues    EBANDS =     -3248.85026851
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.93442712 eV

  energy without entropy =     -285.92917871  energy(sigma->0) =     -285.93180292


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




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


    POTLOK:  cpu time    0.0735: real time    0.0742
    SETDIJ:  cpu time    0.5636: real time    0.5663
     EDDAV:  cpu time   16.0230: real time   16.1048
       DOS:  cpu time    0.0117: real time    0.0117
    CHARGE:  cpu time    0.5139: real time    0.5160
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   17.1883: real time   17.2757

 eigenvalue-minimisations  : 16528
 total energy-change (2. order) :-0.4714112E-01  (-0.9954700E+00)
 number of electron     309.0000002 magnetization       2.3714530
 augmentation part       29.2963819 magnetization       0.6657946

 Broyden mixing:
  rms(total) = 0.87456E+00    rms(broyden)= 0.87449E+00
  rms(prec ) = 0.10649E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0298
  1.4729  1.0030  0.6134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7043.85847728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1322.89823142
  PAW double counting   =     27512.89616168   -27405.93828010
  entropy T*S    EENTRO =        -0.01796121
  eigenvalues    EBANDS =     -3321.28777229
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.98156824 eV

  energy without entropy =     -285.96360703  energy(sigma->0) =     -285.97258764


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




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


    POTLOK:  cpu time    0.0639: real time    0.0644
    SETDIJ:  cpu time    0.5098: real time    0.5116
     EDDAV:  cpu time   14.5725: real time   14.6339
       DOS:  cpu time    0.0119: real time    0.0120
    CHARGE:  cpu time    0.5153: real time    0.5174
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   15.6757: real time   15.7415

 eigenvalue-minimisations  : 15872
 total energy-change (2. order) :-0.3227768E+00  (-0.3817608E+00)
 number of electron     309.0000002 magnetization       1.9777924
 augmentation part       29.1356920 magnetization       0.2987985

 Broyden mixing:
  rms(total) = 0.43639E+00    rms(broyden)= 0.43628E+00
  rms(prec ) = 0.58525E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0276
  1.9120  0.9956  0.6744  0.5285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7035.43000952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1322.18061474
  PAW double counting   =     28823.23879764   -28702.52629751
  entropy T*S    EENTRO =        -0.00766243
  eigenvalues    EBANDS =     -3343.08631751
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.30434506 eV

  energy without entropy =     -286.29668262  energy(sigma->0) =     -286.30051384


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




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


    POTLOK:  cpu time    0.0641: real time    0.0646
    SETDIJ:  cpu time    0.5098: real time    0.5116
     EDDAV:  cpu time   15.0875: real time   15.1500
       DOS:  cpu time    0.0107: real time    0.0108
    CHARGE:  cpu time    0.5159: real time    0.5180
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   16.1897: real time   16.2568

 eigenvalue-minimisations  : 16563
 total energy-change (2. order) : 0.8204370E-02  (-0.7579485E-01)
 number of electron     309.0000002 magnetization       2.0456415
 augmentation part       28.9757355 magnetization       0.4000462

 Broyden mixing:
  rms(total) = 0.20543E+00    rms(broyden)= 0.20539E+00
  rms(prec ) = 0.26473E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0853
  2.1923  1.1419  0.9554  0.6377  0.4993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7050.31012515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1323.02909839
  PAW double counting   =     29244.27521751   -29116.66761641
  entropy T*S    EENTRO =        -0.00535758
  eigenvalues    EBANDS =     -3335.94388699
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.29614069 eV

  energy without entropy =     -286.29078311  energy(sigma->0) =     -286.29346190


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




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


    POTLOK:  cpu time    0.0641: real time    0.0647
    SETDIJ:  cpu time    0.5095: real time    0.5114
     EDDAV:  cpu time   14.9621: real time   15.0237
       DOS:  cpu time    0.0115: real time    0.0115
    CHARGE:  cpu time    0.5153: real time    0.5174
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   16.0653: real time   16.1316

 eigenvalue-minimisations  : 16344
 total energy-change (2. order) :-0.3478431E-01  (-0.2076378E-01)
 number of electron     309.0000002 magnetization       2.2418086
 augmentation part       28.8614044 magnetization       0.5835835

 Broyden mixing:
  rms(total) = 0.13053E+00    rms(broyden)= 0.13051E+00
  rms(prec ) = 0.17936E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0783
  2.4358  1.3800  0.9483  0.6368  0.5344  0.5344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7066.06397284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1323.93061142
  PAW double counting   =     29499.68640382   -29366.13377802
  entropy T*S    EENTRO =        -0.00573714
  eigenvalues    EBANDS =     -3327.07098177
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33092500 eV

  energy without entropy =     -286.32518786  energy(sigma->0) =     -286.32805643


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




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


    POTLOK:  cpu time    0.0638: real time    0.0643
    SETDIJ:  cpu time    0.5093: real time    0.5112
     EDDAV:  cpu time   14.5932: real time   14.6530
       DOS:  cpu time    0.0113: real time    0.0113
    CHARGE:  cpu time    0.5146: real time    0.5166
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   15.6952: real time   15.7595

 eigenvalue-minimisations  : 15851
 total energy-change (2. order) :-0.1704087E-02  (-0.6618487E-02)
 number of electron     309.0000002 magnetization       2.2752295
 augmentation part       28.7779097 magnetization       0.6111805

 Broyden mixing:
  rms(total) = 0.48700E-01    rms(broyden)= 0.48684E-01
  rms(prec ) = 0.62499E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0663
  2.6123  1.3413  0.9931  0.7781  0.6392  0.6392  0.4611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7075.84891177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.42063512
  PAW double counting   =     29615.41734963   -29477.94084709
  entropy T*S    EENTRO =        -0.00593836
  eigenvalues    EBANDS =     -3321.70144615
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33262909 eV

  energy without entropy =     -286.32669073  energy(sigma->0) =     -286.32965991


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




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


    POTLOK:  cpu time    0.0637: real time    0.0643
    SETDIJ:  cpu time    0.5094: real time    0.5113
     EDDAV:  cpu time   14.2919: real time   14.3513
       DOS:  cpu time    0.0115: real time    0.0115
    CHARGE:  cpu time    0.5163: real time    0.5184
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   15.3954: real time   15.4593

 eigenvalue-minimisations  : 15464
 total energy-change (2. order) : 0.4355463E-03  (-0.1478106E-02)
 number of electron     309.0000002 magnetization       2.3041096
 augmentation part       28.7780600 magnetization       0.6460126

 Broyden mixing:
  rms(total) = 0.22850E-01    rms(broyden)= 0.22842E-01
  rms(prec ) = 0.30110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0570
  2.6519  1.3509  1.1105  0.8851  0.7186  0.7186  0.5481  0.4724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7076.45161505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.44291672
  PAW double counting   =     29663.61922500   -29524.43120771
  entropy T*S    EENTRO =        -0.00584314
  eigenvalues    EBANDS =     -3322.83219889
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33219354 eV

  energy without entropy =     -286.32635040  energy(sigma->0) =     -286.32927197


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




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


    POTLOK:  cpu time    0.0640: real time    0.0646
    SETDIJ:  cpu time    0.5101: real time    0.5120
     EDDAV:  cpu time   15.0447: real time   15.1067
       DOS:  cpu time    0.0117: real time    0.0117
    CHARGE:  cpu time    0.5155: real time    0.5175
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   16.1487: real time   16.2152

 eigenvalue-minimisations  : 16459
 total energy-change (2. order) :-0.3891068E-03  (-0.2646478E-03)
 number of electron     309.0000002 magnetization       2.3369823
 augmentation part       28.7762700 magnetization       0.6776799

 Broyden mixing:
  rms(total) = 0.12721E-01    rms(broyden)= 0.12718E-01
  rms(prec ) = 0.16227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0799
  2.7239  1.7327  1.2243  0.8734  0.8734  0.7122  0.5852  0.5256  0.4683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7076.79114644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.45560298
  PAW double counting   =     29672.02762989   -29532.13373018
  entropy T*S    EENTRO =        -0.00582861
  eigenvalues    EBANDS =     -3323.21163983
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33258265 eV

  energy without entropy =     -286.32675404  energy(sigma->0) =     -286.32966834


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




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


    POTLOK:  cpu time    0.0638: real time    0.0644
    SETDIJ:  cpu time    0.5094: real time    0.5112
     EDDAV:  cpu time   14.6114: real time   14.6721
       DOS:  cpu time    0.0119: real time    0.0119
    CHARGE:  cpu time    0.5154: real time    0.5175
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   15.7148: real time   15.7800

 eigenvalue-minimisations  : 15872
 total energy-change (2. order) :-0.2698746E-03  (-0.6817671E-04)
 number of electron     309.0000002 magnetization       2.3416807
 augmentation part       28.7731819 magnetization       0.6809794

 Broyden mixing:
  rms(total) = 0.60630E-02    rms(broyden)= 0.60601E-02
  rms(prec ) = 0.71494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0954
  2.8002  1.9992  1.2257  0.9470  0.9470  0.7354  0.7354  0.4631  0.5664  0.5341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7077.54927133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.48981185
  PAW double counting   =     29673.10892007   -29532.56352743
  entropy T*S    EENTRO =        -0.00584213
  eigenvalues    EBANDS =     -3323.13947308
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33285252 eV

  energy without entropy =     -286.32701039  energy(sigma->0) =     -286.32993145


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




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


    POTLOK:  cpu time    0.0637: real time    0.0643
    SETDIJ:  cpu time    0.5105: real time    0.5123
     EDDAV:  cpu time   13.1686: real time   13.2235
       DOS:  cpu time    0.0114: real time    0.0114
    CHARGE:  cpu time    0.5162: real time    0.5183
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   14.2728: real time   14.3322

 eigenvalue-minimisations  : 13920
 total energy-change (2. order) :-0.1152929E-03  (-0.2242777E-04)
 number of electron     309.0000002 magnetization       2.3406806
 augmentation part       28.7733296 magnetization       0.6802506

 Broyden mixing:
  rms(total) = 0.34895E-02    rms(broyden)= 0.34867E-02
  rms(prec ) = 0.42207E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1079
  2.8475  2.2028  1.1870  1.1870  0.9314  0.9314  0.6694  0.6694  0.5940  0.4644
  0.5029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7077.95481265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.51127428
  PAW double counting   =     29672.48127914   -29531.58180775
  entropy T*S    EENTRO =        -0.00584857
  eigenvalues    EBANDS =     -3323.10958181
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33296781 eV

  energy without entropy =     -286.32711925  energy(sigma->0) =     -286.33004353


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




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


    POTLOK:  cpu time    0.0636: real time    0.0641
    SETDIJ:  cpu time    0.5100: real time    0.5117
     EDDAV:  cpu time   14.9790: real time   15.0411
       DOS:  cpu time    0.0116: real time    0.0116
    CHARGE:  cpu time    0.5162: real time    0.5183
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   16.0828: real time   16.1492

 eigenvalue-minimisations  : 16384
 total energy-change (2. order) :-0.2711434E-04  (-0.5018175E-05)
 number of electron     309.0000002 magnetization       2.3355115
 augmentation part       28.7722319 magnetization       0.6744239

 Broyden mixing:
  rms(total) = 0.20202E-02    rms(broyden)= 0.20175E-02
  rms(prec ) = 0.24321E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1396
  2.9824  2.3893  1.3712  1.3712  0.9803  0.9803  0.6906  0.6906  0.6687  0.5804
  0.4646  0.5054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7078.13743294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.52007200
  PAW double counting   =     29670.33608130   -29529.33938039
  entropy T*S    EENTRO =        -0.00585219
  eigenvalues    EBANDS =     -3323.03301225
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33299493 eV

  energy without entropy =     -286.32714274  energy(sigma->0) =     -286.33006883


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




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


    POTLOK:  cpu time    0.0638: real time    0.0643
    SETDIJ:  cpu time    0.5109: real time    0.5127
     EDDAV:  cpu time   13.3339: real time   13.3889
       DOS:  cpu time    0.0108: real time    0.0108
    CHARGE:  cpu time    0.5158: real time    0.5178
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   14.4381: real time   14.4975

 eigenvalue-minimisations  : 14152
 total energy-change (2. order) :-0.1605692E-04  (-0.2060442E-05)
 number of electron     309.0000002 magnetization       2.3326448
 augmentation part       28.7724498 magnetization       0.6716638

 Broyden mixing:
  rms(total) = 0.12422E-02    rms(broyden)= 0.12386E-02
  rms(prec ) = 0.15101E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1438
  3.0756  2.5301  1.6487  1.2183  0.9984  0.9984  0.7763  0.7763  0.7031  0.4628
  0.5080  0.6062  0.5679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7078.21114488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.52477658
  PAW double counting   =     29669.44093060   -29528.38679206
  entropy T*S    EENTRO =        -0.00586172
  eigenvalues    EBANDS =     -3323.02144904
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33301098 eV

  energy without entropy =     -286.32714926  energy(sigma->0) =     -286.33008012


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




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


    POTLOK:  cpu time    0.0638: real time    0.0644
    SETDIJ:  cpu time    0.5103: real time    0.5121
     EDDAV:  cpu time   14.4195: real time   14.4889
       DOS:  cpu time    0.0110: real time    0.0110
    CHARGE:  cpu time    0.5191: real time    0.5225
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   15.5264: real time   15.6018

 eigenvalue-minimisations  : 15568
 total energy-change (2. order) :-0.5469672E-05  (-0.7548093E-06)
 number of electron     309.0000002 magnetization       2.3320799
 augmentation part       28.7728681 magnetization       0.6712386

 Broyden mixing:
  rms(total) = 0.81884E-03    rms(broyden)= 0.81453E-03
  rms(prec ) = 0.93260E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1797
  3.3254  2.7181  1.9164  1.1773  1.1773  0.9762  0.8693  0.8693  0.6912  0.6912
  0.4628  0.5869  0.5050  0.5498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7078.20286793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.52516094
  PAW double counting   =     29668.82726550   -29527.77107340
  entropy T*S    EENTRO =        -0.00586424
  eigenvalues    EBANDS =     -3323.03216685
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33301645 eV

  energy without entropy =     -286.32715221  energy(sigma->0) =     -286.33008433


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




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


    POTLOK:  cpu time    0.0641: real time    0.0649
    SETDIJ:  cpu time    0.5097: real time    0.5130
     EDDAV:  cpu time   14.0931: real time   14.1868
       DOS:  cpu time    0.0113: real time    0.0113
    CHARGE:  cpu time    0.5208: real time    0.5231
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   15.2021: real time   15.3023

 eigenvalue-minimisations  : 15008
 total energy-change (2. order) :-0.3363428E-05  (-0.4047865E-06)
 number of electron     309.0000002 magnetization       2.3321235
 augmentation part       28.7729735 magnetization       0.6712778

 Broyden mixing:
  rms(total) = 0.49717E-03    rms(broyden)= 0.49024E-03
  rms(prec ) = 0.57738E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2045
  3.6614  2.7993  2.0998  1.2988  1.2988  0.9521  0.9521  0.8099  0.8099  0.6457
  0.6457  0.4636  0.5914  0.5019  0.5376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7078.19000292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.52486293
  PAW double counting   =     29668.04507261   -29527.00191440
  entropy T*S    EENTRO =        -0.00586899
  eigenvalues    EBANDS =     -3323.03169858
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33301982 eV

  energy without entropy =     -286.32715083  energy(sigma->0) =     -286.33008532


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




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


    POTLOK:  cpu time    0.0641: real time    0.0647
    SETDIJ:  cpu time    0.5105: real time    0.5126
     EDDAV:  cpu time   12.4254: real time   12.4880
       DOS:  cpu time    0.0118: real time    0.0119
    CHARGE:  cpu time    0.5209: real time    0.5239
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   13.5358: real time   13.6042

 eigenvalue-minimisations  : 12800
 total energy-change (2. order) :-0.1219327E-05  (-0.1500446E-06)
 number of electron     309.0000002 magnetization       2.3329849
 augmentation part       28.7731820 magnetization       0.6721796

 Broyden mixing:
  rms(total) = 0.27830E-03    rms(broyden)= 0.26722E-03
  rms(prec ) = 0.31741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2547
  4.1695  2.8996  2.2646  1.6085  1.3152  0.9856  0.9856  0.8612  0.8612  0.7158
  0.7158  0.6208  0.5947  0.4630  0.5137  0.4998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7078.17729635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.52465297
  PAW double counting   =     29668.05900367   -29527.02579663
  entropy T*S    EENTRO =        -0.00587110
  eigenvalues    EBANDS =     -3323.03424313
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33302104 eV

  energy without entropy =     -286.32714994  energy(sigma->0) =     -286.33008549


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




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


    POTLOK:  cpu time    0.0641: real time    0.0646
    SETDIJ:  cpu time    0.5097: real time    0.5117
     EDDAV:  cpu time   10.5073: real time   10.5691
       DOS:  cpu time    0.0111: real time    0.0112
    CHARGE:  cpu time    0.5196: real time    0.5229
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   11.6149: real time   11.6825

 eigenvalue-minimisations  : 10216
 total energy-change (2. order) :-0.4662652E-06  (-0.6060926E-07)
 number of electron     309.0000002 magnetization       2.3332606
 augmentation part       28.7731731 magnetization       0.6724383

 Broyden mixing:
  rms(total) = 0.16182E-03    rms(broyden)= 0.14289E-03
  rms(prec ) = 0.16529E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2641
  4.4500  2.9164  2.4330  1.7236  1.2879  1.0530  1.0530  0.8272  0.8272  0.8797
  0.6857  0.6857  0.6260  0.5642  0.4628  0.5175  0.4973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7078.17148239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.52448033
  PAW double counting   =     29668.13090495   -29527.10649437
  entropy T*S    EENTRO =        -0.00587293
  eigenvalues    EBANDS =     -3323.03108665
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33302150 eV

  energy without entropy =     -286.32714858  energy(sigma->0) =     -286.33008504


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




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


    POTLOK:  cpu time    0.0643: real time    0.0649
    SETDIJ:  cpu time    0.5100: real time    0.5119
     EDDAV:  cpu time    9.2033: real time    9.2626
       DOS:  cpu time    0.0117: real time    0.0120
    CHARGE:  cpu time    0.5215: real time    0.5245
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   10.3141: real time   10.3791

 eigenvalue-minimisations  :  8448
 total energy-change (2. order) :-0.1600893E-06  (-0.1517739E-07)
 number of electron     309.0000002 magnetization       2.3332133
 augmentation part       28.7731618 magnetization       0.6723732

 Broyden mixing:
  rms(total) = 0.10431E-03    rms(broyden)= 0.72749E-04
  rms(prec ) = 0.87483E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2784
  4.6225  2.9176  2.4937  1.8944  1.3293  1.2197  1.0140  1.0140  0.8597  0.8597
  0.7624  0.6859  0.6859  0.5876  0.5876  0.4631  0.5165  0.4970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7078.16958058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.52435098
  PAW double counting   =     29668.26939758   -29527.24658055
  entropy T*S    EENTRO =        -0.00587361
  eigenvalues    EBANDS =     -3323.03126503
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33302166 eV

  energy without entropy =     -286.32714805  energy(sigma->0) =     -286.33008486


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




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


    POTLOK:  cpu time    0.0641: real time    0.0649
    SETDIJ:  cpu time    0.5094: real time    0.5124
     EDDAV:  cpu time    8.3015: real time    8.3481
       DOS:  cpu time    0.0113: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time    8.8862: real time    8.9366

 eigenvalue-minimisations  :  7224
 total energy-change (2. order) :-0.1124863E-07  (-0.4052112E-08)
 number of electron     309.0000002 magnetization       2.3332133
 augmentation part       28.7731618 magnetization       0.6723732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.94158479
  Ewald energy   TEWEN  =    -21066.46329562
  -Hartree energ DENC   =     -7078.16899969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.52427551
  PAW double counting   =     29668.31076591   -29527.28771171
  entropy T*S    EENTRO =        -0.00587403
  eigenvalues    EBANDS =     -3323.03200721
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.33302167 eV

  energy without entropy =     -286.32714764  energy(sigma->0) =     -286.33008466


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




 average (electrostatic) potential at core
  the test charge radii are     1.2192  1.0397  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -33.5868       2 -33.5209       3 -33.5868       4 -33.5557       5 -33.4790
       6 -33.5209       7 -33.5557       8 -33.4790       9 -78.1877      10 -78.2616
      11 -78.0585      12 -78.1599      13 -77.9157      14 -78.1878      15 -78.1226
      16 -76.4759      17 -69.8656      18 -69.9373      19 -70.4292      20 -69.9790
      21 -69.9602      22 -69.9876      23 -70.0000      24 -69.9911      25 -69.8934
      26 -69.9558      27 -69.9631      28 -70.3885      29 -69.9067      30 -69.9423
      31 -69.9776      32 -69.9602      33 -69.9876      34 -70.0000      35 -69.9911
      36 -69.9353      37 -69.9619      38 -69.9663      39 -30.5080
 
 
 
 E-fermi :   6.0399     XC(G=0): -10.8644     alpha+bet :-13.6333


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8456      1.00000
      9     -30.2393      1.00000
     10     -30.2384      1.00000
     11     -30.2109      1.00000
     12     -30.2044      1.00000
     13     -30.1962      1.00000
     14     -30.1880      1.00000
     15     -30.1856      1.00000
     16     -30.1827      1.00000
     17     -30.1638      1.00000
     18     -30.1605      1.00000
     19     -30.1580      1.00000
     20     -30.1522      1.00000
     21     -30.1428      1.00000
     22     -30.1358      1.00000
     23     -30.0906      1.00000
     24     -30.0854      1.00000
     25     -30.0851      1.00000
     26     -30.0661      1.00000
     27     -30.0637      1.00000
     28     -29.9966      1.00000
     29     -29.9951      1.00000
     30     -29.2515      1.00000
     31     -29.0672      1.00000
     32     -29.0221      1.00000
     33     -21.6103      1.00000
     34     -21.5205      1.00000
     35     -21.5200      1.00000
     36     -21.5074      1.00000
     37     -21.4559      1.00000
     38     -21.4400      1.00000
     39     -21.4350      1.00000
     40     -21.3751      1.00000
     41     -13.4837      1.00000
     42     -13.4734      1.00000
     43     -13.4380      1.00000
     44     -13.3149      1.00000
     45     -13.0512      1.00000
     46     -12.9927      1.00000
     47     -12.9452      1.00000
     48     -12.7786      1.00000
     49     -12.6567      1.00000
     50     -12.6377      1.00000
     51     -12.6327      1.00000
     52     -12.6282      1.00000
     53     -12.6159      1.00000
     54     -12.6049      1.00000
     55     -12.5911      1.00000
     56     -12.5833      1.00000
     57     -12.5763      1.00000
     58     -12.5375      1.00000
     59     -12.4734      1.00000
     60     -12.4191      1.00000
     61     -12.4140      1.00000
     62     -12.3978      1.00000
     63      -7.3824      1.00000
     64      -7.3427      1.00000
     65      -7.3288      1.00000
     66      -6.9859      1.00000
     67      -6.9500      1.00000
     68      -6.8034      1.00000
     69      -6.7956      1.00000
     70      -6.7927      1.00000
     71      -6.7799      1.00000
     72      -6.7671      1.00000
     73      -6.7614      1.00000
     74      -6.7460      1.00000
     75      -6.6356      1.00000
     76      -6.6238      1.00000
     77      -6.6150      1.00000
     78      -6.6092      1.00000
     79      -6.5908      1.00000
     80      -6.5900      1.00000
     81      -6.5698      1.00000
     82      -6.4859      1.00000
     83      -6.4527      1.00000
     84      -6.4388      1.00000
     85      -6.4255      1.00000
     86      -6.3919      1.00000
     87      -0.9715      1.00000
     88      -0.7387      1.00000
     89      -0.7002      1.00000
     90      -0.5056      1.00000
     91      -0.3768      1.00000
     92      -0.2807      1.00000
     93      -0.2762      1.00000
     94      -0.2480      1.00000
     95      -0.2233      1.00000
     96      -0.1806      1.00000
     97      -0.0907      1.00000
     98      -0.0464      1.00000
     99      -0.0312      1.00000
    100       0.0180      1.00000
    101       0.1427      1.00000
    102       0.7263      1.00000
    103       0.7414      1.00000
    104       0.7532      1.00000
    105       0.7659      1.00000
    106       0.7756      1.00000
    107       0.8346      1.00000
    108       0.8720      1.00000
    109       0.9696      1.00000
    110       0.9747      1.00000
    111       1.0042      1.00000
    112       1.0461      1.00000
    113       1.0637      1.00000
    114       1.0669      1.00000
    115       1.1216      1.00000
    116       1.1562      1.00000
    117       1.1584      1.00000
    118       1.2097      1.00000
    119       1.2992      1.00000
    120       1.3898      1.00000
    121       1.4678      1.00000
    122       1.5910      1.00000
    123       1.6217      1.00000
    124       1.6350      1.00000
    125       1.6431      1.00000
    126       1.6714      1.00000
    127       1.7654      1.00000
    128       1.7919      1.00000
    129       1.8320      1.00000
    130       1.9014      1.00000
    131       1.9537      1.00000
    132       2.0376      1.00000
    133       2.0817      1.00000
    134       2.2465      1.00000
    135       2.2721      1.00000
    136       2.4456      1.00000
    137       2.4950      1.00000
    138       2.5181      1.00000
    139       2.5573      1.00000
    140       2.6168      1.00000
    141       2.6540      1.00000
    142       2.6723      1.00000
    143       2.6820      1.00000
    144       2.7614      1.00000
    145       2.8919      1.00000
    146       2.9960      1.00000
    147       3.1102      1.00000
    148       3.1103      1.00000
    149       3.1374      1.00000
    150       3.2760      1.00000
    151       3.3913      1.00000
    152       3.4134      1.00000
    153       3.4345      1.00000
    154       4.7136      1.00000
    155       5.1054      1.00000
    156       5.6740      1.00000
    157       5.7071      1.00000
    158       5.7145      1.00000
    159       5.9086      0.99990
    160       5.9245      0.99945
    161       6.2456      0.00000
    162       7.0282      0.00000
    163       7.0490      0.00000
    164       7.0748      0.00000
    165       7.1488      0.00000
    166       7.1829      0.00000
    167       7.2055      0.00000
    168       7.2191      0.00000
    169       7.2883      0.00000
    170       7.3300      0.00000
    171       7.3739      0.00000
    172       7.4053      0.00000
    173       7.4137      0.00000
    174       7.4220      0.00000
    175       7.4454      0.00000
    176       7.4938      0.00000
    177       7.6338      0.00000
    178       7.7154      0.00000
    179       7.7319      0.00000
    180       7.7417      0.00000
    181       7.7678      0.00000
    182       7.9568      0.00000
    183       7.9778      0.00000
    184       8.0555      0.00000
    185       8.2572      0.00000
    186       8.3555      0.00000
    187       8.4589      0.00000
    188       8.5846      0.00000
    189       8.6109      0.00000
    190       9.0585      0.00000
    191       9.3987      0.00000
    192       9.6152      0.00000
    193       9.6525      0.00000
    194       9.7656      0.00000
    195       9.8332      0.00000
    196       9.8350      0.00000
    197       9.9004      0.00000
    198       9.9382      0.00000
    199      10.1798      0.00000
    200      10.2887      0.00000
    201      10.4416      0.00000
    202      10.6754      0.00000
    203      10.7043      0.00000
    204      10.8687      0.00000
    205      10.9983      0.00000

 k-point     2 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8456      1.00000
      9     -30.2393      1.00000
     10     -30.2384      1.00000
     11     -30.2106      1.00000
     12     -30.2044      1.00000
     13     -30.1962      1.00000
     14     -30.1856      1.00000
     15     -30.1827      1.00000
     16     -30.1827      1.00000
     17     -30.1624      1.00000
     18     -30.1606      1.00000
     19     -30.1577      1.00000
     20     -30.1522      1.00000
     21     -30.1428      1.00000
     22     -30.1358      1.00000
     23     -30.0906      1.00000
     24     -30.0882      1.00000
     25     -30.0854      1.00000
     26     -30.0685      1.00000
     27     -30.0637      1.00000
     28     -29.9969      1.00000
     29     -29.9966      1.00000
     30     -29.2519      1.00000
     31     -29.0672      1.00000
     32     -29.0221      1.00000
     33     -21.5890      1.00000
     34     -21.5420      1.00000
     35     -21.5052      1.00000
     36     -21.4920      1.00000
     37     -21.4712      1.00000
     38     -21.4560      1.00000
     39     -21.4210      1.00000
     40     -21.3894      1.00000
     41     -13.4073      1.00000
     42     -13.3704      1.00000
     43     -13.3560      1.00000
     44     -13.3085      1.00000
     45     -13.1421      1.00000
     46     -13.1116      1.00000
     47     -12.8601      1.00000
     48     -12.8401      1.00000
     49     -12.6940      1.00000
     50     -12.6223      1.00000
     51     -12.6201      1.00000
     52     -12.6107      1.00000
     53     -12.6063      1.00000
     54     -12.5919      1.00000
     55     -12.5713      1.00000
     56     -12.5597      1.00000
     57     -12.5551      1.00000
     58     -12.5437      1.00000
     59     -12.5330      1.00000
     60     -12.4829      1.00000
     61     -12.4613      1.00000
     62     -12.4395      1.00000
     63      -7.2488      1.00000
     64      -7.2387      1.00000
     65      -7.1889      1.00000
     66      -7.0076      1.00000
     67      -6.9836      1.00000
     68      -6.8300      1.00000
     69      -6.8154      1.00000
     70      -6.7625      1.00000
     71      -6.7391      1.00000
     72      -6.7352      1.00000
     73      -6.7329      1.00000
     74      -6.7225      1.00000
     75      -6.6940      1.00000
     76      -6.6758      1.00000
     77      -6.6661      1.00000
     78      -6.6328      1.00000
     79      -6.6199      1.00000
     80      -6.5792      1.00000
     81      -6.5769      1.00000
     82      -6.5652      1.00000
     83      -6.5153      1.00000
     84      -6.4922      1.00000
     85      -6.4899      1.00000
     86      -6.4795      1.00000
     87      -0.8172      1.00000
     88      -0.6347      1.00000
     89      -0.5009      1.00000
     90      -0.4407      1.00000
     91      -0.2667      1.00000
     92      -0.1972      1.00000
     93      -0.0797      1.00000
     94      -0.0465      1.00000
     95      -0.0383      1.00000
     96      -0.0083      1.00000
     97       0.0988      1.00000
     98       0.1220      1.00000
     99       0.1465      1.00000
    100       0.1630      1.00000
    101       0.2339      1.00000
    102       0.4694      1.00000
    103       0.6105      1.00000
    104       0.6395      1.00000
    105       0.6777      1.00000
    106       0.7685      1.00000
    107       0.8060      1.00000
    108       0.8091      1.00000
    109       0.8171      1.00000
    110       0.8769      1.00000
    111       0.9180      1.00000
    112       0.9558      1.00000
    113       0.9675      1.00000
    114       1.0304      1.00000
    115       1.0448      1.00000
    116       1.0696      1.00000
    117       1.1138      1.00000
    118       1.1619      1.00000
    119       1.1814      1.00000
    120       1.1889      1.00000
    121       1.3349      1.00000
    122       1.4557      1.00000
    123       1.4926      1.00000
    124       1.5323      1.00000
    125       1.6365      1.00000
    126       1.8537      1.00000
    127       1.8776      1.00000
    128       1.9198      1.00000
    129       1.9740      1.00000
    130       2.0200      1.00000
    131       2.0583      1.00000
    132       2.1828      1.00000
    133       2.1985      1.00000
    134       2.2311      1.00000
    135       2.2877      1.00000
    136       2.3117      1.00000
    137       2.4043      1.00000
    138       2.4643      1.00000
    139       2.4699      1.00000
    140       2.5142      1.00000
    141       2.5245      1.00000
    142       2.5774      1.00000
    143       2.6634      1.00000
    144       2.6681      1.00000
    145       2.7737      1.00000
    146       2.8690      1.00000
    147       2.9330      1.00000
    148       3.0076      1.00000
    149       3.0196      1.00000
    150       3.1498      1.00000
    151       3.1886      1.00000
    152       3.2162      1.00000
    153       3.3893      1.00000
    154       4.7057      1.00000
    155       5.2119      1.00000
    156       5.7136      1.00000
    157       6.0560      0.32443
    158       6.1093      0.02484
    159       6.1843      0.00002
    160       6.2237      0.00000
    161       6.2842      0.00000
    162       6.8918      0.00000
    163       6.9170      0.00000
    164       6.9730      0.00000
    165       7.0115      0.00000
    166       7.0802      0.00000
    167       7.2042      0.00000
    168       7.2163      0.00000
    169       7.2259      0.00000
    170       7.2452      0.00000
    171       7.3043      0.00000
    172       7.3477      0.00000
    173       7.3744      0.00000
    174       7.5147      0.00000
    175       7.5433      0.00000
    176       7.5692      0.00000
    177       7.5863      0.00000
    178       7.6409      0.00000
    179       7.6660      0.00000
    180       7.7356      0.00000
    181       7.8654      0.00000
    182       7.9158      0.00000
    183       8.0613      0.00000
    184       8.3005      0.00000
    185       8.5942      0.00000
    186       8.6708      0.00000
    187       8.7525      0.00000
    188       8.7979      0.00000
    189       8.9733      0.00000
    190       9.2237      0.00000
    191       9.4008      0.00000
    192       9.5533      0.00000
    193       9.7038      0.00000
    194       9.8076      0.00000
    195       9.8189      0.00000
    196       9.8953      0.00000
    197       9.9668      0.00000
    198      10.1826      0.00000
    199      10.3595      0.00000
    200      10.4767      0.00000
    201      10.5011      0.00000
    202      10.5906      0.00000
    203      10.6221      0.00000
    204      10.6940      0.00000
    205      10.7169      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8456      1.00000
      9     -30.2390      1.00000
     10     -30.2378      1.00000
     11     -30.2108      1.00000
     12     -30.2043      1.00000
     13     -30.1881      1.00000
     14     -30.1875      1.00000
     15     -30.1856      1.00000
     16     -30.1827      1.00000
     17     -30.1693      1.00000
     18     -30.1638      1.00000
     19     -30.1579      1.00000
     20     -30.1522      1.00000
     21     -30.1428      1.00000
     22     -30.1304      1.00000
     23     -30.0910      1.00000
     24     -30.0906      1.00000
     25     -30.0851      1.00000
     26     -30.0661      1.00000
     27     -30.0637      1.00000
     28     -29.9976      1.00000
     29     -29.9951      1.00000
     30     -29.2515      1.00000
     31     -29.0672      1.00000
     32     -29.0222      1.00000
     33     -21.5918      1.00000
     34     -21.5389      1.00000
     35     -21.5088      1.00000
     36     -21.4956      1.00000
     37     -21.4678      1.00000
     38     -21.4474      1.00000
     39     -21.4304      1.00000
     40     -21.3850      1.00000
     41     -13.4320      1.00000
     42     -13.3890      1.00000
     43     -13.3529      1.00000
     44     -13.3209      1.00000
     45     -13.1425      1.00000
     46     -13.0946      1.00000
     47     -12.9290      1.00000
     48     -12.7840      1.00000
     49     -12.6580      1.00000
     50     -12.6215      1.00000
     51     -12.6153      1.00000
     52     -12.6128      1.00000
     53     -12.6092      1.00000
     54     -12.5935      1.00000
     55     -12.5918      1.00000
     56     -12.5541      1.00000
     57     -12.5438      1.00000
     58     -12.5327      1.00000
     59     -12.5113      1.00000
     60     -12.5014      1.00000
     61     -12.4474      1.00000
     62     -12.4399      1.00000
     63      -7.2864      1.00000
     64      -7.2035      1.00000
     65      -7.1533      1.00000
     66      -7.0332      1.00000
     67      -6.9250      1.00000
     68      -6.9116      1.00000
     69      -6.7814      1.00000
     70      -6.7793      1.00000
     71      -6.7421      1.00000
     72      -6.7255      1.00000
     73      -6.7247      1.00000
     74      -6.7116      1.00000
     75      -6.6942      1.00000
     76      -6.6713      1.00000
     77      -6.6499      1.00000
     78      -6.6333      1.00000
     79      -6.6241      1.00000
     80      -6.6080      1.00000
     81      -6.5904      1.00000
     82      -6.5574      1.00000
     83      -6.5160      1.00000
     84      -6.5090      1.00000
     85      -6.4821      1.00000
     86      -6.4743      1.00000
     87      -0.8766      1.00000
     88      -0.7057      1.00000
     89      -0.5782      1.00000
     90      -0.4838      1.00000
     91      -0.4055      1.00000
     92      -0.2300      1.00000
     93      -0.0810      1.00000
     94      -0.0491      1.00000
     95      -0.0345      1.00000
     96       0.0132      1.00000
     97       0.0673      1.00000
     98       0.1051      1.00000
     99       0.1142      1.00000
    100       0.1629      1.00000
    101       0.2025      1.00000
    102       0.5885      1.00000
    103       0.6320      1.00000
    104       0.6455      1.00000
    105       0.6896      1.00000
    106       0.7732      1.00000
    107       0.7958      1.00000
    108       0.8050      1.00000
    109       0.8718      1.00000
    110       0.8882      1.00000
    111       0.9311      1.00000
    112       0.9756      1.00000
    113       1.0138      1.00000
    114       1.0344      1.00000
    115       1.0786      1.00000
    116       1.1282      1.00000
    117       1.1371      1.00000
    118       1.1590      1.00000
    119       1.2050      1.00000
    120       1.2365      1.00000
    121       1.3132      1.00000
    122       1.4711      1.00000
    123       1.5205      1.00000
    124       1.5794      1.00000
    125       1.7681      1.00000
    126       1.8203      1.00000
    127       1.8702      1.00000
    128       1.8746      1.00000
    129       1.9271      1.00000
    130       2.0354      1.00000
    131       2.0411      1.00000
    132       2.1545      1.00000
    133       2.1885      1.00000
    134       2.2501      1.00000
    135       2.2947      1.00000
    136       2.3377      1.00000
    137       2.3664      1.00000
    138       2.4243      1.00000
    139       2.5265      1.00000
    140       2.5610      1.00000
    141       2.5966      1.00000
    142       2.6377      1.00000
    143       2.6798      1.00000
    144       2.6869      1.00000
    145       2.7502      1.00000
    146       2.8949      1.00000
    147       2.9259      1.00000
    148       2.9934      1.00000
    149       3.0192      1.00000
    150       3.1718      1.00000
    151       3.1833      1.00000
    152       3.2136      1.00000
    153       3.4099      1.00000
    154       4.7328      1.00000
    155       5.2137      1.00000
    156       5.6978      1.00000
    157       5.8796      1.00000
    158       6.0812      0.12143
    159       6.1323      0.00447
    160       6.2079      0.00000
    161       6.3654      0.00000
    162       6.8050      0.00000
    163       6.8737      0.00000
    164       6.8909      0.00000
    165       6.9791      0.00000
    166       7.0474      0.00000
    167       7.1479      0.00000
    168       7.2852      0.00000
    169       7.2889      0.00000
    170       7.3440      0.00000
    171       7.3697      0.00000
    172       7.4115      0.00000
    173       7.4126      0.00000
    174       7.4286      0.00000
    175       7.4293      0.00000
    176       7.5673      0.00000
    177       7.5900      0.00000
    178       7.6222      0.00000
    179       7.7397      0.00000
    180       7.8732      0.00000
    181       7.8998      0.00000
    182       7.9621      0.00000
    183       7.9670      0.00000
    184       8.1234      0.00000
    185       8.3116      0.00000
    186       8.4857      0.00000
    187       8.6830      0.00000
    188       8.7782      0.00000
    189       8.9129      0.00000
    190       9.1258      0.00000
    191       9.3914      0.00000
    192       9.6654      0.00000
    193       9.7286      0.00000
    194       9.8864      0.00000
    195       9.9054      0.00000
    196       9.9263      0.00000
    197      10.1300      0.00000
    198      10.3221      0.00000
    199      10.3701      0.00000
    200      10.4469      0.00000
    201      10.4808      0.00000
    202      10.5267      0.00000
    203      10.5644      0.00000
    204      10.6885      0.00000
    205      10.9498      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8457      1.00000
      9     -30.2390      1.00000
     10     -30.2378      1.00000
     11     -30.2106      1.00000
     12     -30.2043      1.00000
     13     -30.1875      1.00000
     14     -30.1856      1.00000
     15     -30.1827      1.00000
     16     -30.1827      1.00000
     17     -30.1693      1.00000
     18     -30.1624      1.00000
     19     -30.1577      1.00000
     20     -30.1522      1.00000
     21     -30.1428      1.00000
     22     -30.1304      1.00000
     23     -30.0910      1.00000
     24     -30.0906      1.00000
     25     -30.0882      1.00000
     26     -30.0685      1.00000
     27     -30.0637      1.00000
     28     -29.9976      1.00000
     29     -29.9969      1.00000
     30     -29.2519      1.00000
     31     -29.0672      1.00000
     32     -29.0223      1.00000
     33     -21.5721      1.00000
     34     -21.5287      1.00000
     35     -21.5224      1.00000
     36     -21.4848      1.00000
     37     -21.4806      1.00000
     38     -21.4459      1.00000
     39     -21.4330      1.00000
     40     -21.3999      1.00000
     41     -13.3639      1.00000
     42     -13.3322      1.00000
     43     -13.2986      1.00000
     44     -13.2570      1.00000
     45     -13.1657      1.00000
     46     -13.0625      1.00000
     47     -12.9576      1.00000
     48     -12.8472      1.00000
     49     -12.7496      1.00000
     50     -12.6712      1.00000
     51     -12.6280      1.00000
     52     -12.6169      1.00000
     53     -12.6144      1.00000
     54     -12.6022      1.00000
     55     -12.5673      1.00000
     56     -12.5632      1.00000
     57     -12.5411      1.00000
     58     -12.5302      1.00000
     59     -12.5201      1.00000
     60     -12.4943      1.00000
     61     -12.4753      1.00000
     62     -12.4557      1.00000
     63      -7.2007      1.00000
     64      -7.1328      1.00000
     65      -7.0697      1.00000
     66      -6.9568      1.00000
     67      -6.9477      1.00000
     68      -6.8947      1.00000
     69      -6.8289      1.00000
     70      -6.8266      1.00000
     71      -6.8009      1.00000
     72      -6.7831      1.00000
     73      -6.7517      1.00000
     74      -6.7254      1.00000
     75      -6.7070      1.00000
     76      -6.6846      1.00000
     77      -6.6610      1.00000
     78      -6.6269      1.00000
     79      -6.6129      1.00000
     80      -6.6043      1.00000
     81      -6.5896      1.00000
     82      -6.5692      1.00000
     83      -6.5565      1.00000
     84      -6.5279      1.00000
     85      -6.5253      1.00000
     86      -6.4835      1.00000
     87      -0.6877      1.00000
     88      -0.5724      1.00000
     89      -0.4593      1.00000
     90      -0.3397      1.00000
     91      -0.2395      1.00000
     92      -0.0955      1.00000
     93      -0.0083      1.00000
     94       0.0959      1.00000
     95       0.1090      1.00000
     96       0.1510      1.00000
     97       0.1791      1.00000
     98       0.2037      1.00000
     99       0.2323      1.00000
    100       0.2663      1.00000
    101       0.2853      1.00000
    102       0.4972      1.00000
    103       0.5222      1.00000
    104       0.6022      1.00000
    105       0.6463      1.00000
    106       0.6679      1.00000
    107       0.7115      1.00000
    108       0.7515      1.00000
    109       0.7934      1.00000
    110       0.8450      1.00000
    111       0.8773      1.00000
    112       0.8958      1.00000
    113       0.9184      1.00000
    114       0.9795      1.00000
    115       1.0325      1.00000
    116       1.0871      1.00000
    117       1.1185      1.00000
    118       1.1485      1.00000
    119       1.2151      1.00000
    120       1.2278      1.00000
    121       1.2936      1.00000
    122       1.3214      1.00000
    123       1.3945      1.00000
    124       1.5169      1.00000
    125       1.5729      1.00000
    126       1.6424      1.00000
    127       1.7082      1.00000
    128       1.7674      1.00000
    129       1.9574      1.00000
    130       2.0098      1.00000
    131       2.0650      1.00000
    132       2.1335      1.00000
    133       2.2345      1.00000
    134       2.3029      1.00000
    135       2.3557      1.00000
    136       2.3997      1.00000
    137       2.4323      1.00000
    138       2.4671      1.00000
    139       2.5340      1.00000
    140       2.5532      1.00000
    141       2.5835      1.00000
    142       2.6035      1.00000
    143       2.6387      1.00000
    144       2.6793      1.00000
    145       2.7210      1.00000
    146       2.7553      1.00000
    147       2.8168      1.00000
    148       2.8861      1.00000
    149       2.9713      1.00000
    150       3.0680      1.00000
    151       3.1272      1.00000
    152       3.1401      1.00000
    153       3.2292      1.00000
    154       4.7321      1.00000
    155       5.2042      1.00000
    156       6.0757      0.15549
    157       6.1390      0.00253
    158       6.1693      0.00013
    159       6.3269      0.00000
    160       6.3813      0.00000
    161       6.4737      0.00000
    162       6.8065      0.00000
    163       6.8588      0.00000
    164       6.9050      0.00000
    165       6.9553      0.00000
    166       6.9999      0.00000
    167       7.0366      0.00000
    168       7.0729      0.00000
    169       7.1563      0.00000
    170       7.2417      0.00000
    171       7.2944      0.00000
    172       7.2983      0.00000
    173       7.3887      0.00000
    174       7.4016      0.00000
    175       7.4990      0.00000
    176       7.5517      0.00000
    177       7.5594      0.00000
    178       7.6300      0.00000
    179       7.6871      0.00000
    180       7.7488      0.00000
    181       7.8594      0.00000
    182       8.0187      0.00000
    183       8.3849      0.00000
    184       8.4150      0.00000
    185       8.5687      0.00000
    186       8.9079      0.00000
    187       8.9258      0.00000
    188       9.0826      0.00000
    189       9.1974      0.00000
    190       9.2895      0.00000
    191       9.5574      0.00000
    192       9.6168      0.00000
    193       9.7511      0.00000
    194       9.8654      0.00000
    195       9.9655      0.00000
    196      10.0486      0.00000
    197      10.1084      0.00000
    198      10.2258      0.00000
    199      10.3246      0.00000
    200      10.3646      0.00000
    201      10.4249      0.00000
    202      10.5635      0.00000
    203      10.6656      0.00000
    204      10.7404      0.00000
    205      10.7524      0.00000

 k-point     5 :      -0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8457      1.00000
      9     -30.2390      1.00000
     10     -30.2378      1.00000
     11     -30.2106      1.00000
     12     -30.2043      1.00000
     13     -30.1875      1.00000
     14     -30.1856      1.00000
     15     -30.1827      1.00000
     16     -30.1827      1.00000
     17     -30.1693      1.00000
     18     -30.1624      1.00000
     19     -30.1577      1.00000
     20     -30.1522      1.00000
     21     -30.1428      1.00000
     22     -30.1304      1.00000
     23     -30.0910      1.00000
     24     -30.0906      1.00000
     25     -30.0882      1.00000
     26     -30.0685      1.00000
     27     -30.0637      1.00000
     28     -29.9976      1.00000
     29     -29.9969      1.00000
     30     -29.2519      1.00000
     31     -29.0672      1.00000
     32     -29.0223      1.00000
     33     -21.5721      1.00000
     34     -21.5287      1.00000
     35     -21.5224      1.00000
     36     -21.4848      1.00000
     37     -21.4806      1.00000
     38     -21.4459      1.00000
     39     -21.4330      1.00000
     40     -21.3999      1.00000
     41     -13.3639      1.00000
     42     -13.3322      1.00000
     43     -13.2986      1.00000
     44     -13.2570      1.00000
     45     -13.1657      1.00000
     46     -13.0625      1.00000
     47     -12.9576      1.00000
     48     -12.8472      1.00000
     49     -12.7496      1.00000
     50     -12.6712      1.00000
     51     -12.6280      1.00000
     52     -12.6169      1.00000
     53     -12.6144      1.00000
     54     -12.6022      1.00000
     55     -12.5673      1.00000
     56     -12.5632      1.00000
     57     -12.5411      1.00000
     58     -12.5302      1.00000
     59     -12.5201      1.00000
     60     -12.4943      1.00000
     61     -12.4753      1.00000
     62     -12.4557      1.00000
     63      -7.2007      1.00000
     64      -7.1328      1.00000
     65      -7.0697      1.00000
     66      -6.9568      1.00000
     67      -6.9477      1.00000
     68      -6.8947      1.00000
     69      -6.8289      1.00000
     70      -6.8266      1.00000
     71      -6.8009      1.00000
     72      -6.7831      1.00000
     73      -6.7517      1.00000
     74      -6.7254      1.00000
     75      -6.7070      1.00000
     76      -6.6846      1.00000
     77      -6.6610      1.00000
     78      -6.6269      1.00000
     79      -6.6129      1.00000
     80      -6.6043      1.00000
     81      -6.5896      1.00000
     82      -6.5692      1.00000
     83      -6.5565      1.00000
     84      -6.5279      1.00000
     85      -6.5253      1.00000
     86      -6.4835      1.00000
     87      -0.6877      1.00000
     88      -0.5724      1.00000
     89      -0.4593      1.00000
     90      -0.3397      1.00000
     91      -0.2395      1.00000
     92      -0.0955      1.00000
     93      -0.0083      1.00000
     94       0.0959      1.00000
     95       0.1090      1.00000
     96       0.1510      1.00000
     97       0.1791      1.00000
     98       0.2037      1.00000
     99       0.2323      1.00000
    100       0.2663      1.00000
    101       0.2853      1.00000
    102       0.4972      1.00000
    103       0.5222      1.00000
    104       0.6022      1.00000
    105       0.6463      1.00000
    106       0.6679      1.00000
    107       0.7115      1.00000
    108       0.7515      1.00000
    109       0.7934      1.00000
    110       0.8450      1.00000
    111       0.8773      1.00000
    112       0.8958      1.00000
    113       0.9185      1.00000
    114       0.9795      1.00000
    115       1.0325      1.00000
    116       1.0871      1.00000
    117       1.1185      1.00000
    118       1.1485      1.00000
    119       1.2151      1.00000
    120       1.2278      1.00000
    121       1.2936      1.00000
    122       1.3214      1.00000
    123       1.3945      1.00000
    124       1.5169      1.00000
    125       1.5729      1.00000
    126       1.6424      1.00000
    127       1.7082      1.00000
    128       1.7674      1.00000
    129       1.9574      1.00000
    130       2.0098      1.00000
    131       2.0650      1.00000
    132       2.1335      1.00000
    133       2.2345      1.00000
    134       2.3029      1.00000
    135       2.3557      1.00000
    136       2.3997      1.00000
    137       2.4323      1.00000
    138       2.4671      1.00000
    139       2.5340      1.00000
    140       2.5532      1.00000
    141       2.5835      1.00000
    142       2.6035      1.00000
    143       2.6387      1.00000
    144       2.6793      1.00000
    145       2.7210      1.00000
    146       2.7553      1.00000
    147       2.8168      1.00000
    148       2.8861      1.00000
    149       2.9713      1.00000
    150       3.0680      1.00000
    151       3.1272      1.00000
    152       3.1401      1.00000
    153       3.2292      1.00000
    154       4.7321      1.00000
    155       5.2042      1.00000
    156       6.0757      0.15540
    157       6.1390      0.00253
    158       6.1693      0.00013
    159       6.3269      0.00000
    160       6.3813      0.00000
    161       6.4737      0.00000
    162       6.8065      0.00000
    163       6.8588      0.00000
    164       6.9050      0.00000
    165       6.9553      0.00000
    166       6.9999      0.00000
    167       7.0366      0.00000
    168       7.0729      0.00000
    169       7.1563      0.00000
    170       7.2417      0.00000
    171       7.2944      0.00000
    172       7.2983      0.00000
    173       7.3887      0.00000
    174       7.4016      0.00000
    175       7.4990      0.00000
    176       7.5517      0.00000
    177       7.5594      0.00000
    178       7.6300      0.00000
    179       7.6871      0.00000
    180       7.7488      0.00000
    181       7.8594      0.00000
    182       8.0187      0.00000
    183       8.3849      0.00000
    184       8.4150      0.00000
    185       8.5687      0.00000
    186       8.9079      0.00000
    187       8.9258      0.00000
    188       9.0826      0.00000
    189       9.1974      0.00000
    190       9.2895      0.00000
    191       9.5574      0.00000
    192       9.6168      0.00000
    193       9.7511      0.00000
    194       9.8654      0.00000
    195       9.9655      0.00000
    196      10.0486      0.00000
    197      10.1084      0.00000
    198      10.2258      0.00000
    199      10.3246      0.00000
    200      10.3646      0.00000
    201      10.4249      0.00000
    202      10.5636      0.00000
    203      10.6795      0.00000
    204      10.7447      0.00000
    205      10.7737      0.00000

 k-point     6 :      -0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8457      1.00000
      9     -30.2391      1.00000
     10     -30.2374      1.00000
     11     -30.2109      1.00000
     12     -30.2044      1.00000
     13     -30.1961      1.00000
     14     -30.1880      1.00000
     15     -30.1857      1.00000
     16     -30.1760      1.00000
     17     -30.1638      1.00000
     18     -30.1605      1.00000
     19     -30.1580      1.00000
     20     -30.1496      1.00000
     21     -30.1481      1.00000
     22     -30.1358      1.00000
     23     -30.0948      1.00000
     24     -30.0854      1.00000
     25     -30.0851      1.00000
     26     -30.0661      1.00000
     27     -30.0650      1.00000
     28     -29.9966      1.00000
     29     -29.9951      1.00000
     30     -29.2515      1.00000
     31     -29.0673      1.00000
     32     -29.0221      1.00000
     33     -21.5949      1.00000
     34     -21.5233      1.00000
     35     -21.5119      1.00000
     36     -21.5116      1.00000
     37     -21.4495      1.00000
     38     -21.4488      1.00000
     39     -21.4438      1.00000
     40     -21.3819      1.00000
     41     -13.4286      1.00000
     42     -13.4035      1.00000
     43     -13.3461      1.00000
     44     -13.3223      1.00000
     45     -13.1342      1.00000
     46     -13.0932      1.00000
     47     -12.9499      1.00000
     48     -12.7733      1.00000
     49     -12.6607      1.00000
     50     -12.6207      1.00000
     51     -12.6120      1.00000
     52     -12.6068      1.00000
     53     -12.6012      1.00000
     54     -12.5948      1.00000
     55     -12.5922      1.00000
     56     -12.5590      1.00000
     57     -12.5472      1.00000
     58     -12.5322      1.00000
     59     -12.5109      1.00000
     60     -12.4812      1.00000
     61     -12.4602      1.00000
     62     -12.4474      1.00000
     63      -7.2948      1.00000
     64      -7.2191      1.00000
     65      -7.1404      1.00000
     66      -7.0466      1.00000
     67      -6.9324      1.00000
     68      -6.8859      1.00000
     69      -6.7845      1.00000
     70      -6.7752      1.00000
     71      -6.7415      1.00000
     72      -6.7229      1.00000
     73      -6.7188      1.00000
     74      -6.7067      1.00000
     75      -6.6912      1.00000
     76      -6.6654      1.00000
     77      -6.6447      1.00000
     78      -6.6393      1.00000
     79      -6.6244      1.00000
     80      -6.6178      1.00000
     81      -6.5994      1.00000
     82      -6.5578      1.00000
     83      -6.5159      1.00000
     84      -6.5142      1.00000
     85      -6.4799      1.00000
     86      -6.4649      1.00000
     87      -0.8462      1.00000
     88      -0.6962      1.00000
     89      -0.6073      1.00000
     90      -0.4576      1.00000
     91      -0.4182      1.00000
     92      -0.2316      1.00000
     93      -0.0744      1.00000
     94      -0.0680      1.00000
     95      -0.0377      1.00000
     96       0.0023      1.00000
     97       0.0679      1.00000
     98       0.1040      1.00000
     99       0.1132      1.00000
    100       0.1995      1.00000
    101       0.2160      1.00000
    102       0.4861      1.00000
    103       0.6381      1.00000
    104       0.6395      1.00000
    105       0.6855      1.00000
    106       0.7685      1.00000
    107       0.7870      1.00000
    108       0.8095      1.00000
    109       0.8836      1.00000
    110       0.9311      1.00000
    111       0.9569      1.00000
    112       0.9713      1.00000
    113       1.0123      1.00000
    114       1.0419      1.00000
    115       1.0746      1.00000
    116       1.1222      1.00000
    117       1.1707      1.00000
    118       1.1835      1.00000
    119       1.2196      1.00000
    120       1.3060      1.00000
    121       1.3100      1.00000
    122       1.4974      1.00000
    123       1.5383      1.00000
    124       1.5925      1.00000
    125       1.6640      1.00000
    126       1.8054      1.00000
    127       1.8492      1.00000
    128       1.8664      1.00000
    129       1.9196      1.00000
    130       1.9850      1.00000
    131       2.0434      1.00000
    132       2.1010      1.00000
    133       2.1693      1.00000
    134       2.2653      1.00000
    135       2.3277      1.00000
    136       2.3338      1.00000
    137       2.3575      1.00000
    138       2.4294      1.00000
    139       2.4683      1.00000
    140       2.5290      1.00000
    141       2.5997      1.00000
    142       2.6329      1.00000
    143       2.6577      1.00000
    144       2.6869      1.00000
    145       2.7107      1.00000
    146       2.8908      1.00000
    147       2.9233      1.00000
    148       3.0182      1.00000
    149       3.0287      1.00000
    150       3.1751      1.00000
    151       3.1808      1.00000
    152       3.1975      1.00000
    153       3.4314      1.00000
    154       4.7609      1.00000
    155       5.4661      1.00000
    156       5.7338      1.00000
    157       5.8930      0.99998
    158       6.0621      0.26533
    159       6.1297      0.00553
    160       6.1865      0.00002
    161       6.3903      0.00000
    162       6.7879      0.00000
    163       6.8517      0.00000
    164       6.8608      0.00000
    165       6.9191      0.00000
    166       7.0341      0.00000
    167       7.1823      0.00000
    168       7.2947      0.00000
    169       7.3231      0.00000
    170       7.3327      0.00000
    171       7.3500      0.00000
    172       7.4116      0.00000
    173       7.4187      0.00000
    174       7.4213      0.00000
    175       7.4450      0.00000
    176       7.5647      0.00000
    177       7.5849      0.00000
    178       7.5864      0.00000
    179       7.7795      0.00000
    180       7.8764      0.00000
    181       7.9024      0.00000
    182       7.9415      0.00000
    183       7.9937      0.00000
    184       8.1410      0.00000
    185       8.3173      0.00000
    186       8.4811      0.00000
    187       8.6687      0.00000
    188       8.7886      0.00000
    189       8.9043      0.00000
    190       9.1211      0.00000
    191       9.3754      0.00000
    192       9.5938      0.00000
    193       9.6831      0.00000
    194       9.8745      0.00000
    195       9.8979      0.00000
    196       9.9174      0.00000
    197      10.0869      0.00000
    198      10.3069      0.00000
    199      10.3961      0.00000
    200      10.4329      0.00000
    201      10.4609      0.00000
    202      10.5260      0.00000
    203      10.5507      0.00000
    204      10.6526      0.00000
    205      10.9171      0.00000

 k-point     7 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8457      1.00000
      9     -30.2391      1.00000
     10     -30.2374      1.00000
     11     -30.2106      1.00000
     12     -30.2044      1.00000
     13     -30.1962      1.00000
     14     -30.1855      1.00000
     15     -30.1827      1.00000
     16     -30.1760      1.00000
     17     -30.1624      1.00000
     18     -30.1605      1.00000
     19     -30.1576      1.00000
     20     -30.1496      1.00000
     21     -30.1481      1.00000
     22     -30.1358      1.00000
     23     -30.0948      1.00000
     24     -30.0882      1.00000
     25     -30.0854      1.00000
     26     -30.0685      1.00000
     27     -30.0650      1.00000
     28     -29.9969      1.00000
     29     -29.9966      1.00000
     30     -29.2519      1.00000
     31     -29.0673      1.00000
     32     -29.0221      1.00000
     33     -21.5753      1.00000
     34     -21.5319      1.00000
     35     -21.5063      1.00000
     36     -21.4972      1.00000
     37     -21.4665      1.00000
     38     -21.4642      1.00000
     39     -21.4295      1.00000
     40     -21.3967      1.00000
     41     -13.3632      1.00000
     42     -13.3386      1.00000
     43     -13.2961      1.00000
     44     -13.2602      1.00000
     45     -13.1573      1.00000
     46     -13.0752      1.00000
     47     -12.9547      1.00000
     48     -12.8463      1.00000
     49     -12.7471      1.00000
     50     -12.6717      1.00000
     51     -12.6299      1.00000
     52     -12.6223      1.00000
     53     -12.6054      1.00000
     54     -12.5928      1.00000
     55     -12.5682      1.00000
     56     -12.5614      1.00000
     57     -12.5394      1.00000
     58     -12.5295      1.00000
     59     -12.5180      1.00000
     60     -12.4915      1.00000
     61     -12.4839      1.00000
     62     -12.4611      1.00000
     63      -7.1957      1.00000
     64      -7.1347      1.00000
     65      -7.0782      1.00000
     66      -6.9556      1.00000
     67      -6.9464      1.00000
     68      -6.8836      1.00000
     69      -6.8348      1.00000
     70      -6.8208      1.00000
     71      -6.7980      1.00000
     72      -6.7824      1.00000
     73      -6.7584      1.00000
     74      -6.7283      1.00000
     75      -6.7091      1.00000
     76      -6.6924      1.00000
     77      -6.6565      1.00000
     78      -6.6278      1.00000
     79      -6.6186      1.00000
     80      -6.6048      1.00000
     81      -6.5881      1.00000
     82      -6.5638      1.00000
     83      -6.5519      1.00000
     84      -6.5305      1.00000
     85      -6.5215      1.00000
     86      -6.4859      1.00000
     87      -0.6633      1.00000
     88      -0.5433      1.00000
     89      -0.4618      1.00000
     90      -0.3379      1.00000
     91      -0.2072      1.00000
     92      -0.1163      1.00000
     93      -0.0064      1.00000
     94       0.0959      1.00000
     95       0.1154      1.00000
     96       0.1341      1.00000
     97       0.1883      1.00000
     98       0.2273      1.00000
     99       0.2474      1.00000
    100       0.2534      1.00000
    101       0.2814      1.00000
    102       0.4500      1.00000
    103       0.5129      1.00000
    104       0.6314      1.00000
    105       0.6551      1.00000
    106       0.6846      1.00000
    107       0.7300      1.00000
    108       0.7502      1.00000
    109       0.7909      1.00000
    110       0.8704      1.00000
    111       0.8863      1.00000
    112       0.9149      1.00000
    113       0.9307      1.00000
    114       0.9772      1.00000
    115       1.0320      1.00000
    116       1.0809      1.00000
    117       1.1272      1.00000
    118       1.1525      1.00000
    119       1.2031      1.00000
    120       1.2144      1.00000
    121       1.3276      1.00000
    122       1.3307      1.00000
    123       1.3734      1.00000
    124       1.4007      1.00000
    125       1.5402      1.00000
    126       1.6561      1.00000
    127       1.7088      1.00000
    128       1.7462      1.00000
    129       1.8725      1.00000
    130       1.9898      1.00000
    131       2.0569      1.00000
    132       2.1030      1.00000
    133       2.1590      1.00000
    134       2.3414      1.00000
    135       2.3513      1.00000
    136       2.4026      1.00000
    137       2.4564      1.00000
    138       2.4751      1.00000
    139       2.5018      1.00000
    140       2.5534      1.00000
    141       2.5758      1.00000
    142       2.6010      1.00000
    143       2.6294      1.00000
    144       2.6640      1.00000
    145       2.7356      1.00000
    146       2.7986      1.00000
    147       2.8323      1.00000
    148       2.8625      1.00000
    149       2.9108      1.00000
    150       3.0611      1.00000
    151       3.1407      1.00000
    152       3.1515      1.00000
    153       3.2403      1.00000
    154       4.7598      1.00000
    155       5.5141      1.00000
    156       6.0982      0.04964
    157       6.1566      0.00048
    158       6.1988      0.00000
    159       6.3011      0.00000
    160       6.4049      0.00000
    161       6.4447      0.00000
    162       6.8038      0.00000
    163       6.8549      0.00000
    164       6.9062      0.00000
    165       6.9317      0.00000
    166       6.9537      0.00000
    167       7.0001      0.00000
    168       7.0442      0.00000
    169       7.1491      0.00000
    170       7.2610      0.00000
    171       7.3085      0.00000
    172       7.3393      0.00000
    173       7.3523      0.00000
    174       7.4376      0.00000
    175       7.4830      0.00000
    176       7.5667      0.00000
    177       7.5888      0.00000
    178       7.6326      0.00000
    179       7.6894      0.00000
    180       7.7722      0.00000
    181       7.8593      0.00000
    182       8.0322      0.00000
    183       8.3621      0.00000
    184       8.4419      0.00000
    185       8.5631      0.00000
    186       8.8975      0.00000
    187       8.9137      0.00000
    188       9.0656      0.00000
    189       9.1925      0.00000
    190       9.2866      0.00000
    191       9.5010      0.00000
    192       9.6085      0.00000
    193       9.7398      0.00000
    194       9.7823      0.00000
    195       9.9462      0.00000
    196      10.0129      0.00000
    197      10.0897      0.00000
    198      10.2302      0.00000
    199      10.3217      0.00000
    200      10.3590      0.00000
    201      10.4162      0.00000
    202      10.5876      0.00000
    203      10.6788      0.00000
    204      10.7428      0.00000
    205      10.7701      0.00000

 k-point     8 :      -0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8457      1.00000
      9     -30.2391      1.00000
     10     -30.2374      1.00000
     11     -30.2106      1.00000
     12     -30.2044      1.00000
     13     -30.1962      1.00000
     14     -30.1855      1.00000
     15     -30.1827      1.00000
     16     -30.1760      1.00000
     17     -30.1624      1.00000
     18     -30.1605      1.00000
     19     -30.1576      1.00000
     20     -30.1496      1.00000
     21     -30.1481      1.00000
     22     -30.1358      1.00000
     23     -30.0948      1.00000
     24     -30.0882      1.00000
     25     -30.0854      1.00000
     26     -30.0685      1.00000
     27     -30.0650      1.00000
     28     -29.9969      1.00000
     29     -29.9966      1.00000
     30     -29.2519      1.00000
     31     -29.0673      1.00000
     32     -29.0221      1.00000
     33     -21.5753      1.00000
     34     -21.5319      1.00000
     35     -21.5063      1.00000
     36     -21.4972      1.00000
     37     -21.4665      1.00000
     38     -21.4642      1.00000
     39     -21.4295      1.00000
     40     -21.3967      1.00000
     41     -13.3632      1.00000
     42     -13.3386      1.00000
     43     -13.2961      1.00000
     44     -13.2602      1.00000
     45     -13.1573      1.00000
     46     -13.0752      1.00000
     47     -12.9547      1.00000
     48     -12.8463      1.00000
     49     -12.7471      1.00000
     50     -12.6717      1.00000
     51     -12.6299      1.00000
     52     -12.6223      1.00000
     53     -12.6054      1.00000
     54     -12.5928      1.00000
     55     -12.5682      1.00000
     56     -12.5614      1.00000
     57     -12.5394      1.00000
     58     -12.5295      1.00000
     59     -12.5180      1.00000
     60     -12.4915      1.00000
     61     -12.4839      1.00000
     62     -12.4611      1.00000
     63      -7.1957      1.00000
     64      -7.1347      1.00000
     65      -7.0782      1.00000
     66      -6.9556      1.00000
     67      -6.9464      1.00000
     68      -6.8836      1.00000
     69      -6.8348      1.00000
     70      -6.8208      1.00000
     71      -6.7980      1.00000
     72      -6.7824      1.00000
     73      -6.7584      1.00000
     74      -6.7283      1.00000
     75      -6.7091      1.00000
     76      -6.6924      1.00000
     77      -6.6565      1.00000
     78      -6.6278      1.00000
     79      -6.6186      1.00000
     80      -6.6048      1.00000
     81      -6.5881      1.00000
     82      -6.5638      1.00000
     83      -6.5519      1.00000
     84      -6.5305      1.00000
     85      -6.5215      1.00000
     86      -6.4859      1.00000
     87      -0.6633      1.00000
     88      -0.5433      1.00000
     89      -0.4618      1.00000
     90      -0.3379      1.00000
     91      -0.2072      1.00000
     92      -0.1163      1.00000
     93      -0.0064      1.00000
     94       0.0959      1.00000
     95       0.1154      1.00000
     96       0.1341      1.00000
     97       0.1883      1.00000
     98       0.2273      1.00000
     99       0.2474      1.00000
    100       0.2534      1.00000
    101       0.2814      1.00000
    102       0.4500      1.00000
    103       0.5129      1.00000
    104       0.6313      1.00000
    105       0.6551      1.00000
    106       0.6846      1.00000
    107       0.7300      1.00000
    108       0.7502      1.00000
    109       0.7909      1.00000
    110       0.8704      1.00000
    111       0.8863      1.00000
    112       0.9149      1.00000
    113       0.9307      1.00000
    114       0.9772      1.00000
    115       1.0320      1.00000
    116       1.0809      1.00000
    117       1.1272      1.00000
    118       1.1525      1.00000
    119       1.2031      1.00000
    120       1.2144      1.00000
    121       1.3276      1.00000
    122       1.3307      1.00000
    123       1.3734      1.00000
    124       1.4007      1.00000
    125       1.5402      1.00000
    126       1.6561      1.00000
    127       1.7088      1.00000
    128       1.7462      1.00000
    129       1.8725      1.00000
    130       1.9898      1.00000
    131       2.0569      1.00000
    132       2.1030      1.00000
    133       2.1590      1.00000
    134       2.3414      1.00000
    135       2.3513      1.00000
    136       2.4026      1.00000
    137       2.4564      1.00000
    138       2.4751      1.00000
    139       2.5018      1.00000
    140       2.5534      1.00000
    141       2.5758      1.00000
    142       2.6010      1.00000
    143       2.6294      1.00000
    144       2.6640      1.00000
    145       2.7356      1.00000
    146       2.7986      1.00000
    147       2.8323      1.00000
    148       2.8625      1.00000
    149       2.9108      1.00000
    150       3.0611      1.00000
    151       3.1407      1.00000
    152       3.1515      1.00000
    153       3.2403      1.00000
    154       4.7598      1.00000
    155       5.5141      1.00000
    156       6.0982      0.04963
    157       6.1566      0.00048
    158       6.1988      0.00000
    159       6.3011      0.00000
    160       6.4049      0.00000
    161       6.4447      0.00000
    162       6.8038      0.00000
    163       6.8549      0.00000
    164       6.9062      0.00000
    165       6.9317      0.00000
    166       6.9537      0.00000
    167       7.0001      0.00000
    168       7.0442      0.00000
    169       7.1491      0.00000
    170       7.2610      0.00000
    171       7.3085      0.00000
    172       7.3393      0.00000
    173       7.3523      0.00000
    174       7.4376      0.00000
    175       7.4830      0.00000
    176       7.5667      0.00000
    177       7.5888      0.00000
    178       7.6326      0.00000
    179       7.6894      0.00000
    180       7.7722      0.00000
    181       7.8593      0.00000
    182       8.0322      0.00000
    183       8.3621      0.00000
    184       8.4419      0.00000
    185       8.5631      0.00000
    186       8.8975      0.00000
    187       8.9137      0.00000
    188       9.0656      0.00000
    189       9.1925      0.00000
    190       9.2866      0.00000
    191       9.5010      0.00000
    192       9.6085      0.00000
    193       9.7398      0.00000
    194       9.7823      0.00000
    195       9.9462      0.00000
    196      10.0129      0.00000
    197      10.0897      0.00000
    198      10.2302      0.00000
    199      10.3217      0.00000
    200      10.3590      0.00000
    201      10.4162      0.00000
    202      10.5875      0.00000
    203      10.6791      0.00000
    204      10.7400      0.00000
    205      10.7599      0.00000

 k-point     9 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8457      1.00000
      9     -30.2383      1.00000
     10     -30.2373      1.00000
     11     -30.2108      1.00000
     12     -30.2043      1.00000
     13     -30.1880      1.00000
     14     -30.1875      1.00000
     15     -30.1857      1.00000
     16     -30.1760      1.00000
     17     -30.1693      1.00000
     18     -30.1638      1.00000
     19     -30.1579      1.00000
     20     -30.1496      1.00000
     21     -30.1481      1.00000
     22     -30.1304      1.00000
     23     -30.0948      1.00000
     24     -30.0910      1.00000
     25     -30.0851      1.00000
     26     -30.0661      1.00000
     27     -30.0650      1.00000
     28     -29.9976      1.00000
     29     -29.9951      1.00000
     30     -29.2515      1.00000
     31     -29.0673      1.00000
     32     -29.0222      1.00000
     33     -21.5780      1.00000
     34     -21.5289      1.00000
     35     -21.5098      1.00000
     36     -21.5007      1.00000
     37     -21.4608      1.00000
     38     -21.4579      1.00000
     39     -21.4388      1.00000
     40     -21.3923      1.00000
     41     -13.3786      1.00000
     42     -13.3489      1.00000
     43     -13.3399      1.00000
     44     -13.2573      1.00000
     45     -13.1171      1.00000
     46     -13.0889      1.00000
     47     -13.0093      1.00000
     48     -12.7991      1.00000
     49     -12.7470      1.00000
     50     -12.6341      1.00000
     51     -12.6201      1.00000
     52     -12.6112      1.00000
     53     -12.6037      1.00000
     54     -12.5939      1.00000
     55     -12.5753      1.00000
     56     -12.5482      1.00000
     57     -12.5359      1.00000
     58     -12.5288      1.00000
     59     -12.5248      1.00000
     60     -12.5144      1.00000
     61     -12.4674      1.00000
     62     -12.4580      1.00000
     63      -7.2094      1.00000
     64      -7.1752      1.00000
     65      -6.9841      1.00000
     66      -6.9778      1.00000
     67      -6.9568      1.00000
     68      -6.9402      1.00000
     69      -6.8722      1.00000
     70      -6.8112      1.00000
     71      -6.8083      1.00000
     72      -6.7717      1.00000
     73      -6.7651      1.00000
     74      -6.7204      1.00000
     75      -6.7074      1.00000
     76      -6.6940      1.00000
     77      -6.6323      1.00000
     78      -6.6201      1.00000
     79      -6.5987      1.00000
     80      -6.5966      1.00000
     81      -6.5885      1.00000
     82      -6.5563      1.00000
     83      -6.5300      1.00000
     84      -6.5147      1.00000
     85      -6.5113      1.00000
     86      -6.5056      1.00000
     87      -0.7494      1.00000
     88      -0.6307      1.00000
     89      -0.5700      1.00000
     90      -0.4921      1.00000
     91      -0.2483      1.00000
     92      -0.0804      1.00000
     93      -0.0166      1.00000
     94       0.0589      1.00000
     95       0.1059      1.00000
     96       0.1177      1.00000
     97       0.1712      1.00000
     98       0.2035      1.00000
     99       0.2203      1.00000
    100       0.2315      1.00000
    101       0.2771      1.00000
    102       0.4837      1.00000
    103       0.5058      1.00000
    104       0.6278      1.00000
    105       0.6638      1.00000
    106       0.6689      1.00000
    107       0.7398      1.00000
    108       0.7600      1.00000
    109       0.8656      1.00000
    110       0.8863      1.00000
    111       0.9035      1.00000
    112       0.9259      1.00000
    113       0.9515      1.00000
    114       0.9939      1.00000
    115       1.0084      1.00000
    116       1.0948      1.00000
    117       1.1460      1.00000
    118       1.1472      1.00000
    119       1.2004      1.00000
    120       1.2830      1.00000
    121       1.2999      1.00000
    122       1.3146      1.00000
    123       1.4402      1.00000
    124       1.4593      1.00000
    125       1.6764      1.00000
    126       1.7115      1.00000
    127       1.8014      1.00000
    128       1.8265      1.00000
    129       1.9810      1.00000
    130       2.0380      1.00000
    131       2.0799      1.00000
    132       2.0912      1.00000
    133       2.1720      1.00000
    134       2.1971      1.00000
    135       2.3454      1.00000
    136       2.4037      1.00000
    137       2.4253      1.00000
    138       2.4870      1.00000
    139       2.5608      1.00000
    140       2.5824      1.00000
    141       2.6022      1.00000
    142       2.6147      1.00000
    143       2.6299      1.00000
    144       2.6775      1.00000
    145       2.7142      1.00000
    146       2.8220      1.00000
    147       2.8515      1.00000
    148       2.9721      1.00000
    149       2.9762      1.00000
    150       3.0017      1.00000
    151       3.0482      1.00000
    152       3.1709      1.00000
    153       3.2363      1.00000
    154       4.7504      1.00000
    155       5.5630      1.00000
    156       6.0768      0.14803
    157       6.1143      0.01771
    158       6.1537      0.00064
    159       6.1820      0.00003
    160       6.3651      0.00000
    161       6.5007      0.00000
    162       6.7939      0.00000
    163       6.8072      0.00000
    164       6.8388      0.00000
    165       6.8796      0.00000
    166       6.8981      0.00000
    167       6.9842      0.00000
    168       7.0143      0.00000
    169       7.1824      0.00000
    170       7.3346      0.00000
    171       7.3417      0.00000
    172       7.3678      0.00000
    173       7.4106      0.00000
    174       7.4176      0.00000
    175       7.4293      0.00000
    176       7.5114      0.00000
    177       7.5827      0.00000
    178       7.6225      0.00000
    179       7.7806      0.00000
    180       7.9397      0.00000
    181       7.9563      0.00000
    182       7.9891      0.00000
    183       8.0641      0.00000
    184       8.3041      0.00000
    185       8.3555      0.00000
    186       8.6233      0.00000
    187       8.8402      0.00000
    188       8.9725      0.00000
    189       9.0761      0.00000
    190       9.3595      0.00000
    191       9.5434      0.00000
    192       9.6238      0.00000
    193       9.6573      0.00000
    194       9.8945      0.00000
    195      10.0354      0.00000
    196      10.1250      0.00000
    197      10.1432      0.00000
    198      10.1622      0.00000
    199      10.2969      0.00000
    200      10.3357      0.00000
    201      10.4109      0.00000
    202      10.5916      0.00000
    203      10.6287      0.00000
    204      10.8325      0.00000
    205      10.8625      0.00000

 k-point    10 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8456      1.00000
      9     -30.2383      1.00000
     10     -30.2373      1.00000
     11     -30.2105      1.00000
     12     -30.2043      1.00000
     13     -30.1875      1.00000
     14     -30.1856      1.00000
     15     -30.1827      1.00000
     16     -30.1760      1.00000
     17     -30.1693      1.00000
     18     -30.1624      1.00000
     19     -30.1576      1.00000
     20     -30.1496      1.00000
     21     -30.1481      1.00000
     22     -30.1304      1.00000
     23     -30.0948      1.00000
     24     -30.0910      1.00000
     25     -30.0882      1.00000
     26     -30.0685      1.00000
     27     -30.0650      1.00000
     28     -29.9976      1.00000
     29     -29.9969      1.00000
     30     -29.2519      1.00000
     31     -29.0673      1.00000
     32     -29.0222      1.00000
     33     -21.5597      1.00000
     34     -21.5192      1.00000
     35     -21.5130      1.00000
     36     -21.4935      1.00000
     37     -21.4772      1.00000
     38     -21.4557      1.00000
     39     -21.4428      1.00000
     40     -21.4079      1.00000
     41     -13.3410      1.00000
     42     -13.2857      1.00000
     43     -13.2611      1.00000
     44     -13.2000      1.00000
     45     -13.1170      1.00000
     46     -13.0811      1.00000
     47     -13.0090      1.00000
     48     -12.8401      1.00000
     49     -12.8167      1.00000
     50     -12.6647      1.00000
     51     -12.6323      1.00000
     52     -12.6212      1.00000
     53     -12.6128      1.00000
     54     -12.6075      1.00000
     55     -12.5813      1.00000
     56     -12.5760      1.00000
     57     -12.5439      1.00000
     58     -12.5414      1.00000
     59     -12.5216      1.00000
     60     -12.5133      1.00000
     61     -12.4878      1.00000
     62     -12.4773      1.00000
     63      -7.1344      1.00000
     64      -7.1137      1.00000
     65      -6.9878      1.00000
     66      -6.9609      1.00000
     67      -6.9018      1.00000
     68      -6.8968      1.00000
     69      -6.8756      1.00000
     70      -6.8673      1.00000
     71      -6.8454      1.00000
     72      -6.8171      1.00000
     73      -6.8075      1.00000
     74      -6.7934      1.00000
     75      -6.7741      1.00000
     76      -6.7666      1.00000
     77      -6.7334      1.00000
     78      -6.7203      1.00000
     79      -6.6826      1.00000
     80      -6.5945      1.00000
     81      -6.5310      1.00000
     82      -6.4962      1.00000
     83      -6.4734      1.00000
     84      -6.4513      1.00000
     85      -6.4418      1.00000
     86      -6.4159      1.00000
     87      -0.5340      1.00000
     88      -0.4270      1.00000
     89      -0.3372      1.00000
     90      -0.3012      1.00000
     91      -0.1773      1.00000
     92      -0.0846      1.00000
     93      -0.0723      1.00000
     94       0.1436      1.00000
     95       0.1633      1.00000
     96       0.2166      1.00000
     97       0.2576      1.00000
     98       0.2744      1.00000
     99       0.2902      1.00000
    100       0.3269      1.00000
    101       0.3686      1.00000
    102       0.4042      1.00000
    103       0.5259      1.00000
    104       0.5633      1.00000
    105       0.5860      1.00000
    106       0.6393      1.00000
    107       0.7756      1.00000
    108       0.7803      1.00000
    109       0.8126      1.00000
    110       0.8418      1.00000
    111       0.8617      1.00000
    112       0.8759      1.00000
    113       0.9067      1.00000
    114       0.9636      1.00000
    115       1.0258      1.00000
    116       1.0424      1.00000
    117       1.1089      1.00000
    118       1.1383      1.00000
    119       1.2152      1.00000
    120       1.2327      1.00000
    121       1.3001      1.00000
    122       1.3121      1.00000
    123       1.3743      1.00000
    124       1.3824      1.00000
    125       1.4013      1.00000
    126       1.4531      1.00000
    127       1.5495      1.00000
    128       1.6574      1.00000
    129       1.7011      1.00000
    130       1.8111      1.00000
    131       1.9096      1.00000
    132       2.0086      1.00000
    133       2.1171      1.00000
    134       2.3507      1.00000
    135       2.4502      1.00000
    136       2.5113      1.00000
    137       2.5676      1.00000
    138       2.5752      1.00000
    139       2.6064      1.00000
    140       2.6117      1.00000
    141       2.6432      1.00000
    142       2.6544      1.00000
    143       2.7030      1.00000
    144       2.7194      1.00000
    145       2.7443      1.00000
    146       2.7571      1.00000
    147       2.7876      1.00000
    148       2.8265      1.00000
    149       2.9521      1.00000
    150       3.0015      1.00000
    151       3.0345      1.00000
    152       3.1197      1.00000
    153       3.1416      1.00000
    154       4.7542      1.00000
    155       5.4961      1.00000
    156       6.3017      0.00000
    157       6.3632      0.00000
    158       6.4020      0.00000
    159       6.4169      0.00000
    160       6.4509      0.00000
    161       6.5091      0.00000
    162       6.8176      0.00000
    163       6.8346      0.00000
    164       6.9080      0.00000
    165       6.9407      0.00000
    166       6.9683      0.00000
    167       6.9958      0.00000
    168       7.0031      0.00000
    169       7.0569      0.00000
    170       7.0936      0.00000
    171       7.1430      0.00000
    172       7.1658      0.00000
    173       7.2272      0.00000
    174       7.3391      0.00000
    175       7.3494      0.00000
    176       7.3919      0.00000
    177       7.5670      0.00000
    178       7.6738      0.00000
    179       7.7049      0.00000
    180       7.7563      0.00000
    181       8.3119      0.00000
    182       8.3618      0.00000
    183       8.3930      0.00000
    184       8.5421      0.00000
    185       8.6252      0.00000
    186       8.8721      0.00000
    187       9.0539      0.00000
    188       9.2696      0.00000
    189       9.2810      0.00000
    190       9.4972      0.00000
    191       9.5086      0.00000
    192       9.7524      0.00000
    193       9.8687      0.00000
    194       9.9407      0.00000
    195       9.9752      0.00000
    196       9.9907      0.00000
    197      10.0820      0.00000
    198      10.1613      0.00000
    199      10.2042      0.00000
    200      10.3101      0.00000
    201      10.5267      0.00000
    202      10.6034      0.00000
    203      10.6279      0.00000
    204      10.6852      0.00000
    205      10.7494      0.00000

 k-point    11 :      -0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8456      1.00000
      9     -30.2383      1.00000
     10     -30.2373      1.00000
     11     -30.2105      1.00000
     12     -30.2043      1.00000
     13     -30.1875      1.00000
     14     -30.1856      1.00000
     15     -30.1827      1.00000
     16     -30.1760      1.00000
     17     -30.1693      1.00000
     18     -30.1624      1.00000
     19     -30.1576      1.00000
     20     -30.1496      1.00000
     21     -30.1481      1.00000
     22     -30.1304      1.00000
     23     -30.0948      1.00000
     24     -30.0910      1.00000
     25     -30.0882      1.00000
     26     -30.0685      1.00000
     27     -30.0650      1.00000
     28     -29.9976      1.00000
     29     -29.9969      1.00000
     30     -29.2519      1.00000
     31     -29.0673      1.00000
     32     -29.0222      1.00000
     33     -21.5597      1.00000
     34     -21.5192      1.00000
     35     -21.5130      1.00000
     36     -21.4935      1.00000
     37     -21.4772      1.00000
     38     -21.4557      1.00000
     39     -21.4428      1.00000
     40     -21.4079      1.00000
     41     -13.3410      1.00000
     42     -13.2857      1.00000
     43     -13.2611      1.00000
     44     -13.2000      1.00000
     45     -13.1170      1.00000
     46     -13.0811      1.00000
     47     -13.0090      1.00000
     48     -12.8401      1.00000
     49     -12.8167      1.00000
     50     -12.6647      1.00000
     51     -12.6323      1.00000
     52     -12.6212      1.00000
     53     -12.6128      1.00000
     54     -12.6075      1.00000
     55     -12.5813      1.00000
     56     -12.5760      1.00000
     57     -12.5439      1.00000
     58     -12.5414      1.00000
     59     -12.5216      1.00000
     60     -12.5133      1.00000
     61     -12.4878      1.00000
     62     -12.4773      1.00000
     63      -7.1344      1.00000
     64      -7.1137      1.00000
     65      -6.9878      1.00000
     66      -6.9609      1.00000
     67      -6.9018      1.00000
     68      -6.8968      1.00000
     69      -6.8756      1.00000
     70      -6.8673      1.00000
     71      -6.8454      1.00000
     72      -6.8171      1.00000
     73      -6.8075      1.00000
     74      -6.7934      1.00000
     75      -6.7741      1.00000
     76      -6.7666      1.00000
     77      -6.7334      1.00000
     78      -6.7203      1.00000
     79      -6.6826      1.00000
     80      -6.5945      1.00000
     81      -6.5310      1.00000
     82      -6.4962      1.00000
     83      -6.4734      1.00000
     84      -6.4513      1.00000
     85      -6.4418      1.00000
     86      -6.4159      1.00000
     87      -0.5340      1.00000
     88      -0.4270      1.00000
     89      -0.3372      1.00000
     90      -0.3012      1.00000
     91      -0.1773      1.00000
     92      -0.0846      1.00000
     93      -0.0723      1.00000
     94       0.1436      1.00000
     95       0.1633      1.00000
     96       0.2166      1.00000
     97       0.2576      1.00000
     98       0.2744      1.00000
     99       0.2902      1.00000
    100       0.3270      1.00000
    101       0.3686      1.00000
    102       0.4042      1.00000
    103       0.5259      1.00000
    104       0.5633      1.00000
    105       0.5860      1.00000
    106       0.6393      1.00000
    107       0.7756      1.00000
    108       0.7803      1.00000
    109       0.8126      1.00000
    110       0.8418      1.00000
    111       0.8617      1.00000
    112       0.8759      1.00000
    113       0.9067      1.00000
    114       0.9636      1.00000
    115       1.0258      1.00000
    116       1.0424      1.00000
    117       1.1089      1.00000
    118       1.1383      1.00000
    119       1.2152      1.00000
    120       1.2327      1.00000
    121       1.3001      1.00000
    122       1.3121      1.00000
    123       1.3743      1.00000
    124       1.3824      1.00000
    125       1.4013      1.00000
    126       1.4531      1.00000
    127       1.5495      1.00000
    128       1.6574      1.00000
    129       1.7011      1.00000
    130       1.8111      1.00000
    131       1.9096      1.00000
    132       2.0086      1.00000
    133       2.1171      1.00000
    134       2.3507      1.00000
    135       2.4502      1.00000
    136       2.5113      1.00000
    137       2.5676      1.00000
    138       2.5752      1.00000
    139       2.6064      1.00000
    140       2.6117      1.00000
    141       2.6432      1.00000
    142       2.6544      1.00000
    143       2.7030      1.00000
    144       2.7194      1.00000
    145       2.7442      1.00000
    146       2.7571      1.00000
    147       2.7877      1.00000
    148       2.8265      1.00000
    149       2.9521      1.00000
    150       3.0015      1.00000
    151       3.0345      1.00000
    152       3.1197      1.00000
    153       3.1416      1.00000
    154       4.7542      1.00000
    155       5.4961      1.00000
    156       6.3017      0.00000
    157       6.3632      0.00000
    158       6.4019      0.00000
    159       6.4169      0.00000
    160       6.4509      0.00000
    161       6.5091      0.00000
    162       6.8176      0.00000
    163       6.8346      0.00000
    164       6.9080      0.00000
    165       6.9407      0.00000
    166       6.9683      0.00000
    167       6.9958      0.00000
    168       7.0031      0.00000
    169       7.0569      0.00000
    170       7.0936      0.00000
    171       7.1430      0.00000
    172       7.1658      0.00000
    173       7.2273      0.00000
    174       7.3391      0.00000
    175       7.3494      0.00000
    176       7.3919      0.00000
    177       7.5670      0.00000
    178       7.6738      0.00000
    179       7.7049      0.00000
    180       7.7563      0.00000
    181       8.3119      0.00000
    182       8.3618      0.00000
    183       8.3930      0.00000
    184       8.5421      0.00000
    185       8.6252      0.00000
    186       8.8721      0.00000
    187       9.0539      0.00000
    188       9.2696      0.00000
    189       9.2810      0.00000
    190       9.4972      0.00000
    191       9.5086      0.00000
    192       9.7524      0.00000
    193       9.8687      0.00000
    194       9.9407      0.00000
    195       9.9752      0.00000
    196       9.9907      0.00000
    197      10.0821      0.00000
    198      10.1613      0.00000
    199      10.2042      0.00000
    200      10.3101      0.00000
    201      10.5267      0.00000
    202      10.6034      0.00000
    203      10.6286      0.00000
    204      10.6917      0.00000
    205      10.7658      0.00000

 k-point    12 :      -0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8457      1.00000
      9     -30.2383      1.00000
     10     -30.2373      1.00000
     11     -30.2108      1.00000
     12     -30.2043      1.00000
     13     -30.1880      1.00000
     14     -30.1875      1.00000
     15     -30.1857      1.00000
     16     -30.1760      1.00000
     17     -30.1693      1.00000
     18     -30.1638      1.00000
     19     -30.1579      1.00000
     20     -30.1496      1.00000
     21     -30.1481      1.00000
     22     -30.1304      1.00000
     23     -30.0948      1.00000
     24     -30.0910      1.00000
     25     -30.0851      1.00000
     26     -30.0661      1.00000
     27     -30.0650      1.00000
     28     -29.9976      1.00000
     29     -29.9951      1.00000
     30     -29.2515      1.00000
     31     -29.0673      1.00000
     32     -29.0222      1.00000
     33     -21.5780      1.00000
     34     -21.5289      1.00000
     35     -21.5098      1.00000
     36     -21.5007      1.00000
     37     -21.4608      1.00000
     38     -21.4579      1.00000
     39     -21.4388      1.00000
     40     -21.3923      1.00000
     41     -13.3939      1.00000
     42     -13.3552      1.00000
     43     -13.2960      1.00000
     44     -13.2482      1.00000
     45     -13.1952      1.00000
     46     -13.0665      1.00000
     47     -12.9638      1.00000
     48     -12.8304      1.00000
     49     -12.7383      1.00000
     50     -12.6354      1.00000
     51     -12.6172      1.00000
     52     -12.6120      1.00000
     53     -12.6005      1.00000
     54     -12.5940      1.00000
     55     -12.5759      1.00000
     56     -12.5508      1.00000
     57     -12.5369      1.00000
     58     -12.5293      1.00000
     59     -12.5282      1.00000
     60     -12.5069      1.00000
     61     -12.4692      1.00000
     62     -12.4578      1.00000
     63      -7.1927      1.00000
     64      -7.1748      1.00000
     65      -7.0558      1.00000
     66      -6.9816      1.00000
     67      -6.9448      1.00000
     68      -6.8760      1.00000
     69      -6.8728      1.00000
     70      -6.8403      1.00000
     71      -6.7992      1.00000
     72      -6.7758      1.00000
     73      -6.7532      1.00000
     74      -6.7278      1.00000
     75      -6.6936      1.00000
     76      -6.6931      1.00000
     77      -6.6327      1.00000
     78      -6.6245      1.00000
     79      -6.6147      1.00000
     80      -6.6053      1.00000
     81      -6.5802      1.00000
     82      -6.5519      1.00000
     83      -6.5263      1.00000
     84      -6.5169      1.00000
     85      -6.5150      1.00000
     86      -6.4986      1.00000
     87      -0.7360      1.00000
     88      -0.6619      1.00000
     89      -0.5539      1.00000
     90      -0.4819      1.00000
     91      -0.2449      1.00000
     92      -0.1211      1.00000
     93       0.0189      1.00000
     94       0.0667      1.00000
     95       0.0944      1.00000
     96       0.1352      1.00000
     97       0.1401      1.00000
     98       0.1942      1.00000
     99       0.2494      1.00000
    100       0.2705      1.00000
    101       0.2903      1.00000
    102       0.4918      1.00000
    103       0.5278      1.00000
    104       0.5470      1.00000
    105       0.6148      1.00000
    106       0.6682      1.00000
    107       0.7003      1.00000
    108       0.7505      1.00000
    109       0.7758      1.00000
    110       0.8760      1.00000
    111       0.8905      1.00000
    112       0.9307      1.00000
    113       0.9689      1.00000
    114       1.0265      1.00000
    115       1.0974      1.00000
    116       1.1270      1.00000
    117       1.1480      1.00000
    118       1.1688      1.00000
    119       1.2256      1.00000
    120       1.2569      1.00000
    121       1.2787      1.00000
    122       1.3563      1.00000
    123       1.4561      1.00000
    124       1.4716      1.00000
    125       1.6071      1.00000
    126       1.7115      1.00000
    127       1.8283      1.00000
    128       1.8728      1.00000
    129       1.9507      1.00000
    130       2.0047      1.00000
    131       2.0421      1.00000
    132       2.1581      1.00000
    133       2.2048      1.00000
    134       2.2806      1.00000
    135       2.3167      1.00000
    136       2.3896      1.00000
    137       2.4160      1.00000
    138       2.4911      1.00000
    139       2.5236      1.00000
    140       2.5296      1.00000
    141       2.5998      1.00000
    142       2.6146      1.00000
    143       2.6534      1.00000
    144       2.6725      1.00000
    145       2.7231      1.00000
    146       2.8309      1.00000
    147       2.8570      1.00000
    148       2.9236      1.00000
    149       2.9451      1.00000
    150       3.0352      1.00000
    151       3.0485      1.00000
    152       3.1694      1.00000
    153       3.2359      1.00000
    154       4.7879      1.00000
    155       5.5166      1.00000
    156       6.0760      0.15350
    157       6.1170      0.01465
    158       6.1459      0.00136
    159       6.1870      0.00002
    160       6.3781      0.00000
    161       6.5026      0.00000
    162       6.7906      0.00000
    163       6.8156      0.00000
    164       6.8336      0.00000
    165       6.8995      0.00000
    166       6.9071      0.00000
    167       6.9958      0.00000
    168       7.0344      0.00000
    169       7.1506      0.00000
    170       7.3200      0.00000
    171       7.3385      0.00000
    172       7.3662      0.00000
    173       7.4103      0.00000
    174       7.4117      0.00000
    175       7.4245      0.00000
    176       7.5212      0.00000
    177       7.5796      0.00000
    178       7.6220      0.00000
    179       7.7794      0.00000
    180       7.9274      0.00000
    181       7.9574      0.00000
    182       7.9885      0.00000
    183       8.1377      0.00000
    184       8.2865      0.00000
    185       8.3053      0.00000
    186       8.6221      0.00000
    187       8.9398      0.00000
    188       8.9775      0.00000
    189       9.0881      0.00000
    190       9.2051      0.00000
    191       9.4443      0.00000
    192       9.5852      0.00000
    193       9.8131      0.00000
    194       9.9147      0.00000
    195       9.9515      0.00000
    196      10.1197      0.00000
    197      10.2025      0.00000
    198      10.2233      0.00000
    199      10.2728      0.00000
    200      10.3905      0.00000
    201      10.4203      0.00000
    202      10.5927      0.00000
    203      10.6748      0.00000
    204      10.7746      0.00000
    205      10.8324      0.00000

 k-point    13 :       0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8456      1.00000
      9     -30.2383      1.00000
     10     -30.2373      1.00000
     11     -30.2105      1.00000
     12     -30.2043      1.00000
     13     -30.1875      1.00000
     14     -30.1856      1.00000
     15     -30.1827      1.00000
     16     -30.1760      1.00000
     17     -30.1693      1.00000
     18     -30.1624      1.00000
     19     -30.1576      1.00000
     20     -30.1496      1.00000
     21     -30.1481      1.00000
     22     -30.1304      1.00000
     23     -30.0948      1.00000
     24     -30.0910      1.00000
     25     -30.0882      1.00000
     26     -30.0685      1.00000
     27     -30.0650      1.00000
     28     -29.9976      1.00000
     29     -29.9969      1.00000
     30     -29.2519      1.00000
     31     -29.0673      1.00000
     32     -29.0222      1.00000
     33     -21.5597      1.00000
     34     -21.5192      1.00000
     35     -21.5130      1.00000
     36     -21.4934      1.00000
     37     -21.4771      1.00000
     38     -21.4557      1.00000
     39     -21.4428      1.00000
     40     -21.4079      1.00000
     41     -13.3447      1.00000
     42     -13.2887      1.00000
     43     -13.2409      1.00000
     44     -13.2053      1.00000
     45     -13.1481      1.00000
     46     -13.0602      1.00000
     47     -12.9938      1.00000
     48     -12.8788      1.00000
     49     -12.7895      1.00000
     50     -12.6675      1.00000
     51     -12.6318      1.00000
     52     -12.6193      1.00000
     53     -12.6152      1.00000
     54     -12.6053      1.00000
     55     -12.5827      1.00000
     56     -12.5737      1.00000
     57     -12.5449      1.00000
     58     -12.5393      1.00000
     59     -12.5254      1.00000
     60     -12.5137      1.00000
     61     -12.4883      1.00000
     62     -12.4758      1.00000
     63      -7.1357      1.00000
     64      -7.1211      1.00000
     65      -6.9912      1.00000
     66      -6.9485      1.00000
     67      -6.9093      1.00000
     68      -6.8885      1.00000
     69      -6.8829      1.00000
     70      -6.8673      1.00000
     71      -6.8259      1.00000
     72      -6.8194      1.00000
     73      -6.8017      1.00000
     74      -6.7986      1.00000
     75      -6.7761      1.00000
     76      -6.7643      1.00000
     77      -6.7437      1.00000
     78      -6.7144      1.00000
     79      -6.6954      1.00000
     80      -6.5920      1.00000
     81      -6.5284      1.00000
     82      -6.5003      1.00000
     83      -6.4710      1.00000
     84      -6.4525      1.00000
     85      -6.4399      1.00000
     86      -6.4145      1.00000
     87      -0.5143      1.00000
     88      -0.4538      1.00000
     89      -0.3317      1.00000
     90      -0.2713      1.00000
     91      -0.2167      1.00000
     92      -0.1082      1.00000
     93      -0.0126      1.00000
     94       0.1106      1.00000
     95       0.1816      1.00000
     96       0.2212      1.00000
     97       0.2418      1.00000
     98       0.2703      1.00000
     99       0.3069      1.00000
    100       0.3297      1.00000
    101       0.3604      1.00000
    102       0.4086      1.00000
    103       0.5182      1.00000
    104       0.5648      1.00000
    105       0.5937      1.00000
    106       0.6325      1.00000
    107       0.7610      1.00000
    108       0.7760      1.00000
    109       0.7872      1.00000
    110       0.8142      1.00000
    111       0.8529      1.00000
    112       0.8710      1.00000
    113       0.9192      1.00000
    114       0.9503      1.00000
    115       1.0053      1.00000
    116       1.0692      1.00000
    117       1.1288      1.00000
    118       1.1470      1.00000
    119       1.2301      1.00000
    120       1.2442      1.00000
    121       1.2801      1.00000
    122       1.3120      1.00000
    123       1.3577      1.00000
    124       1.3852      1.00000
    125       1.4335      1.00000
    126       1.4523      1.00000
    127       1.5836      1.00000
    128       1.6623      1.00000
    129       1.6952      1.00000
    130       1.8195      1.00000
    131       1.8911      1.00000
    132       2.0246      1.00000
    133       2.1880      1.00000
    134       2.3568      1.00000
    135       2.4393      1.00000
    136       2.4630      1.00000
    137       2.5683      1.00000
    138       2.5847      1.00000
    139       2.6019      1.00000
    140       2.6105      1.00000
    141       2.6349      1.00000
    142       2.6542      1.00000
    143       2.7111      1.00000
    144       2.7148      1.00000
    145       2.7352      1.00000
    146       2.7482      1.00000
    147       2.7901      1.00000
    148       2.8366      1.00000
    149       2.9058      1.00000
    150       3.0009      1.00000
    151       3.0422      1.00000
    152       3.1135      1.00000
    153       3.1419      1.00000
    154       4.7921      1.00000
    155       5.4550      1.00000
    156       6.3270      0.00000
    157       6.3502      0.00000
    158       6.4004      0.00000
    159       6.4203      0.00000
    160       6.4507      0.00000
    161       6.4977      0.00000
    162       6.8018      0.00000
    163       6.8563      0.00000
    164       6.9284      0.00000
    165       6.9415      0.00000
    166       6.9627      0.00000
    167       7.0111      0.00000
    168       7.0286      0.00000
    169       7.0581      0.00000
    170       7.0898      0.00000
    171       7.1419      0.00000
    172       7.1493      0.00000
    173       7.2133      0.00000
    174       7.3352      0.00000
    175       7.3473      0.00000
    176       7.3913      0.00000
    177       7.5288      0.00000
    178       7.6989      0.00000
    179       7.7168      0.00000
    180       7.7677      0.00000
    181       8.3120      0.00000
    182       8.3603      0.00000
    183       8.3927      0.00000
    184       8.5326      0.00000
    185       8.6229      0.00000
    186       8.8694      0.00000
    187       9.0447      0.00000
    188       9.2766      0.00000
    189       9.3757      0.00000
    190       9.4627      0.00000
    191       9.4916      0.00000
    192       9.6657      0.00000
    193       9.8650      0.00000
    194       9.8976      0.00000
    195       9.9684      0.00000
    196      10.0021      0.00000
    197      10.0751      0.00000
    198      10.1643      0.00000
    199      10.2944      0.00000
    200      10.3688      0.00000
    201      10.4291      0.00000
    202      10.6128      0.00000
    203      10.6353      0.00000
    204      10.6716      0.00000
    205      10.7950      0.00000

 k-point    14 :      -0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0457      1.00000
      2     -54.0136      1.00000
      3     -53.9903      1.00000
      4     -53.9687      1.00000
      5     -53.9066      1.00000
      6     -53.9038      1.00000
      7     -53.8320      1.00000
      8     -52.8456      1.00000
      9     -30.2383      1.00000
     10     -30.2373      1.00000
     11     -30.2105      1.00000
     12     -30.2043      1.00000
     13     -30.1875      1.00000
     14     -30.1856      1.00000
     15     -30.1827      1.00000
     16     -30.1760      1.00000
     17     -30.1693      1.00000
     18     -30.1624      1.00000
     19     -30.1576      1.00000
     20     -30.1496      1.00000
     21     -30.1481      1.00000
     22     -30.1304      1.00000
     23     -30.0948      1.00000
     24     -30.0910      1.00000
     25     -30.0882      1.00000
     26     -30.0685      1.00000
     27     -30.0650      1.00000
     28     -29.9976      1.00000
     29     -29.9969      1.00000
     30     -29.2519      1.00000
     31     -29.0673      1.00000
     32     -29.0222      1.00000
     33     -21.5597      1.00000
     34     -21.5192      1.00000
     35     -21.5130      1.00000
     36     -21.4934      1.00000
     37     -21.4771      1.00000
     38     -21.4557      1.00000
     39     -21.4428      1.00000
     40     -21.4079      1.00000
     41     -13.3447      1.00000
     42     -13.2887      1.00000
     43     -13.2409      1.00000
     44     -13.2053      1.00000
     45     -13.1481      1.00000
     46     -13.0602      1.00000
     47     -12.9938      1.00000
     48     -12.8788      1.00000
     49     -12.7895      1.00000
     50     -12.6675      1.00000
     51     -12.6318      1.00000
     52     -12.6193      1.00000
     53     -12.6152      1.00000
     54     -12.6053      1.00000
     55     -12.5827      1.00000
     56     -12.5737      1.00000
     57     -12.5449      1.00000
     58     -12.5393      1.00000
     59     -12.5254      1.00000
     60     -12.5137      1.00000
     61     -12.4883      1.00000
     62     -12.4758      1.00000
     63      -7.1357      1.00000
     64      -7.1211      1.00000
     65      -6.9912      1.00000
     66      -6.9485      1.00000
     67      -6.9093      1.00000
     68      -6.8885      1.00000
     69      -6.8829      1.00000
     70      -6.8673      1.00000
     71      -6.8259      1.00000
     72      -6.8194      1.00000
     73      -6.8017      1.00000
     74      -6.7986      1.00000
     75      -6.7761      1.00000
     76      -6.7643      1.00000
     77      -6.7437      1.00000
     78      -6.7144      1.00000
     79      -6.6954      1.00000
     80      -6.5920      1.00000
     81      -6.5284      1.00000
     82      -6.5003      1.00000
     83      -6.4710      1.00000
     84      -6.4525      1.00000
     85      -6.4399      1.00000
     86      -6.4145      1.00000
     87      -0.5143      1.00000
     88      -0.4538      1.00000
     89      -0.3317      1.00000
     90      -0.2713      1.00000
     91      -0.2167      1.00000
     92      -0.1082      1.00000
     93      -0.0126      1.00000
     94       0.1106      1.00000
     95       0.1816      1.00000
     96       0.2212      1.00000
     97       0.2418      1.00000
     98       0.2703      1.00000
     99       0.3069      1.00000
    100       0.3297      1.00000
    101       0.3604      1.00000
    102       0.4086      1.00000
    103       0.5182      1.00000
    104       0.5648      1.00000
    105       0.5937      1.00000
    106       0.6325      1.00000
    107       0.7610      1.00000
    108       0.7760      1.00000
    109       0.7872      1.00000
    110       0.8142      1.00000
    111       0.8529      1.00000
    112       0.8710      1.00000
    113       0.9192      1.00000
    114       0.9503      1.00000
    115       1.0053      1.00000
    116       1.0692      1.00000
    117       1.1288      1.00000
    118       1.1470      1.00000
    119       1.2301      1.00000
    120       1.2442      1.00000
    121       1.2801      1.00000
    122       1.3120      1.00000
    123       1.3577      1.00000
    124       1.3852      1.00000
    125       1.4335      1.00000
    126       1.4523      1.00000
    127       1.5836      1.00000
    128       1.6623      1.00000
    129       1.6952      1.00000
    130       1.8195      1.00000
    131       1.8911      1.00000
    132       2.0246      1.00000
    133       2.1880      1.00000
    134       2.3568      1.00000
    135       2.4393      1.00000
    136       2.4630      1.00000
    137       2.5683      1.00000
    138       2.5847      1.00000
    139       2.6019      1.00000
    140       2.6105      1.00000
    141       2.6349      1.00000
    142       2.6542      1.00000
    143       2.7111      1.00000
    144       2.7148      1.00000
    145       2.7352      1.00000
    146       2.7482      1.00000
    147       2.7901      1.00000
    148       2.8366      1.00000
    149       2.9058      1.00000
    150       3.0009      1.00000
    151       3.0422      1.00000
    152       3.1135      1.00000
    153       3.1419      1.00000
    154       4.7921      1.00000
    155       5.4550      1.00000
    156       6.3269      0.00000
    157       6.3502      0.00000
    158       6.4004      0.00000
    159       6.4203      0.00000
    160       6.4507      0.00000
    161       6.4977      0.00000
    162       6.8018      0.00000
    163       6.8563      0.00000
    164       6.9284      0.00000
    165       6.9415      0.00000
    166       6.9627      0.00000
    167       7.0111      0.00000
    168       7.0286      0.00000
    169       7.0581      0.00000
    170       7.0898      0.00000
    171       7.1419      0.00000
    172       7.1493      0.00000
    173       7.2133      0.00000
    174       7.3352      0.00000
    175       7.3473      0.00000
    176       7.3913      0.00000
    177       7.5287      0.00000
    178       7.6989      0.00000
    179       7.7168      0.00000
    180       7.7677      0.00000
    181       8.3120      0.00000
    182       8.3603      0.00000
    183       8.3927      0.00000
    184       8.5326      0.00000
    185       8.6229      0.00000
    186       8.8694      0.00000
    187       9.0447      0.00000
    188       9.2766      0.00000
    189       9.3757      0.00000
    190       9.4627      0.00000
    191       9.4916      0.00000
    192       9.6657      0.00000
    193       9.8650      0.00000
    194       9.8976      0.00000
    195       9.9684      0.00000
    196      10.0021      0.00000
    197      10.0751      0.00000
    198      10.1643      0.00000
    199      10.2944      0.00000
    200      10.3688      0.00000
    201      10.4291      0.00000
    202      10.6127      0.00000
    203      10.6354      0.00000
    204      10.6715      0.00000
    205      10.7797      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8923      1.00000
      4     -53.8917      1.00000
      5     -53.8906      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1951      1.00000
     10     -30.1873      1.00000
     11     -30.1583      1.00000
     12     -30.1172      1.00000
     13     -30.1143      1.00000
     14     -30.1070      1.00000
     15     -30.1064      1.00000
     16     -30.0912      1.00000
     17     -30.0763      1.00000
     18     -30.0724      1.00000
     19     -30.0711      1.00000
     20     -30.0692      1.00000
     21     -30.0676      1.00000
     22     -30.0640      1.00000
     23     -30.0556      1.00000
     24     -30.0374      1.00000
     25     -29.9959      1.00000
     26     -29.9719      1.00000
     27     -29.8500      1.00000
     28     -29.8461      1.00000
     29     -29.8339      1.00000
     30     -28.8334      1.00000
     31     -27.9043      1.00000
     32     -27.8091      1.00000
     33     -21.6070      1.00000
     34     -21.5181      1.00000
     35     -21.5173      1.00000
     36     -21.4976      1.00000
     37     -21.4536      1.00000
     38     -21.4300      1.00000
     39     -21.4238      1.00000
     40     -21.3639      1.00000
     41     -13.4813      1.00000
     42     -13.4747      1.00000
     43     -13.4379      1.00000
     44     -13.3125      1.00000
     45     -13.0415      1.00000
     46     -12.9903      1.00000
     47     -12.9537      1.00000
     48     -12.7770      1.00000
     49     -12.6679      1.00000
     50     -12.6428      1.00000
     51     -12.6393      1.00000
     52     -12.6295      1.00000
     53     -12.6175      1.00000
     54     -12.6006      1.00000
     55     -12.5929      1.00000
     56     -12.5860      1.00000
     57     -12.5757      1.00000
     58     -12.5424      1.00000
     59     -12.4806      1.00000
     60     -12.4332      1.00000
     61     -12.4228      1.00000
     62     -12.4007      1.00000
     63      -7.3693      1.00000
     64      -7.3334      1.00000
     65      -7.3229      1.00000
     66      -6.9677      1.00000
     67      -6.9210      1.00000
     68      -6.7949      1.00000
     69      -6.7890      1.00000
     70      -6.7880      1.00000
     71      -6.7736      1.00000
     72      -6.7614      1.00000
     73      -6.7565      1.00000
     74      -6.7413      1.00000
     75      -6.6247      1.00000
     76      -6.6110      1.00000
     77      -6.6028      1.00000
     78      -6.5982      1.00000
     79      -6.5863      1.00000
     80      -6.5797      1.00000
     81      -6.5559      1.00000
     82      -6.4693      1.00000
     83      -6.4449      1.00000
     84      -6.4314      1.00000
     85      -6.4199      1.00000
     86      -6.3868      1.00000
     87      -0.9596      1.00000
     88      -0.7121      1.00000
     89      -0.6770      1.00000
     90      -0.4809      1.00000
     91      -0.3439      1.00000
     92      -0.2619      1.00000
     93      -0.2511      1.00000
     94      -0.2084      1.00000
     95      -0.1853      1.00000
     96      -0.1395      1.00000
     97      -0.0789      1.00000
     98      -0.0315      1.00000
     99      -0.0157      1.00000
    100       0.1450      1.00000
    101       0.2322      1.00000
    102       0.7452      1.00000
    103       0.7544      1.00000
    104       0.7731      1.00000
    105       0.7816      1.00000
    106       0.7977      1.00000
    107       0.8550      1.00000
    108       0.8868      1.00000
    109       0.9895      1.00000
    110       1.0161      1.00000
    111       1.0229      1.00000
    112       1.0692      1.00000
    113       1.0794      1.00000
    114       1.1333      1.00000
    115       1.1344      1.00000
    116       1.1818      1.00000
    117       1.2024      1.00000
    118       1.2255      1.00000
    119       1.3379      1.00000
    120       1.4015      1.00000
    121       1.5018      1.00000
    122       1.6036      1.00000
    123       1.6349      1.00000
    124       1.6398      1.00000
    125       1.6533      1.00000
    126       1.7003      1.00000
    127       1.7884      1.00000
    128       1.8150      1.00000
    129       1.8485      1.00000
    130       1.9643      1.00000
    131       1.9648      1.00000
    132       2.0499      1.00000
    133       2.1007      1.00000
    134       2.2700      1.00000
    135       2.2791      1.00000
    136       2.4611      1.00000
    137       2.4996      1.00000
    138       2.5190      1.00000
    139       2.5536      1.00000
    140       2.6180      1.00000
    141       2.6500      1.00000
    142       2.6758      1.00000
    143       2.6776      1.00000
    144       2.7597      1.00000
    145       2.9026      1.00000
    146       2.9939      1.00000
    147       3.1043      1.00000
    148       3.1105      1.00000
    149       3.1380      1.00000
    150       3.2664      1.00000
    151       3.3869      1.00000
    152       3.4105      1.00000
    153       3.4302      1.00000
    154       5.7602      1.00000
    155       5.7674      1.00000
    156       5.7917      1.00000
    157       6.1739      0.00008
    158       6.2462      0.00000
    159       6.2791      0.00000
    160       6.4377      0.00000
    161       7.2197      0.00000
    162       7.2288      0.00000
    163       7.2557      0.00000
    164       7.2568      0.00000
    165       7.2710      0.00000
    166       7.3515      0.00000
    167       7.3552      0.00000
    168       7.3712      0.00000
    169       7.4012      0.00000
    170       7.4214      0.00000
    171       7.4573      0.00000
    172       7.5024      0.00000
    173       7.5520      0.00000
    174       7.6390      0.00000
    175       7.6951      0.00000
    176       7.7381      0.00000
    177       7.8116      0.00000
    178       7.8202      0.00000
    179       7.8426      0.00000
    180       7.8770      0.00000
    181       8.1604      0.00000
    182       8.2786      0.00000
    183       8.3624      0.00000
    184       8.4105      0.00000
    185       8.4257      0.00000
    186       8.5194      0.00000
    187       8.6192      0.00000
    188       8.7728      0.00000
    189       9.0689      0.00000
    190       9.4577      0.00000
    191       9.6183      0.00000
    192       9.8410      0.00000
    193       9.8488      0.00000
    194       9.8658      0.00000
    195       9.9363      0.00000
    196       9.9614      0.00000
    197      10.0389      0.00000
    198      10.1094      0.00000
    199      10.2746      0.00000
    200      10.3755      0.00000
    201      10.5013      0.00000
    202      10.7020      0.00000
    203      10.8191      0.00000
    204      10.8977      0.00000
    205      11.0371      0.00000

 k-point     2 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8923      1.00000
      4     -53.8917      1.00000
      5     -53.8906      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1951      1.00000
     10     -30.1873      1.00000
     11     -30.1549      1.00000
     12     -30.1172      1.00000
     13     -30.1143      1.00000
     14     -30.1070      1.00000
     15     -30.1038      1.00000
     16     -30.0911      1.00000
     17     -30.0763      1.00000
     18     -30.0724      1.00000
     19     -30.0711      1.00000
     20     -30.0710      1.00000
     21     -30.0692      1.00000
     22     -30.0628      1.00000
     23     -30.0553      1.00000
     24     -30.0374      1.00000
     25     -29.9987      1.00000
     26     -29.9719      1.00000
     27     -29.8500      1.00000
     28     -29.8475      1.00000
     29     -29.8339      1.00000
     30     -28.8338      1.00000
     31     -27.9043      1.00000
     32     -27.8091      1.00000
     33     -21.5860      1.00000
     34     -21.5394      1.00000
     35     -21.5026      1.00000
     36     -21.4823      1.00000
     37     -21.4687      1.00000
     38     -21.4459      1.00000
     39     -21.4099      1.00000
     40     -21.3782      1.00000
     41     -13.4039      1.00000
     42     -13.3705      1.00000
     43     -13.3563      1.00000
     44     -13.3052      1.00000
     45     -13.1395      1.00000
     46     -13.1117      1.00000
     47     -12.8556      1.00000
     48     -12.8462      1.00000
     49     -12.7034      1.00000
     50     -12.6242      1.00000
     51     -12.6226      1.00000
     52     -12.6158      1.00000
     53     -12.6039      1.00000
     54     -12.5951      1.00000
     55     -12.5747      1.00000
     56     -12.5648      1.00000
     57     -12.5557      1.00000
     58     -12.5442      1.00000
     59     -12.5368      1.00000
     60     -12.5021      1.00000
     61     -12.4664      1.00000
     62     -12.4435      1.00000
     63      -7.2360      1.00000
     64      -7.2290      1.00000
     65      -7.1774      1.00000
     66      -6.9934      1.00000
     67      -6.9692      1.00000
     68      -6.8181      1.00000
     69      -6.8057      1.00000
     70      -6.7523      1.00000
     71      -6.7357      1.00000
     72      -6.7283      1.00000
     73      -6.7277      1.00000
     74      -6.7166      1.00000
     75      -6.6895      1.00000
     76      -6.6668      1.00000
     77      -6.6449      1.00000
     78      -6.6283      1.00000
     79      -6.6104      1.00000
     80      -6.5704      1.00000
     81      -6.5649      1.00000
     82      -6.5473      1.00000
     83      -6.5073      1.00000
     84      -6.4848      1.00000
     85      -6.4791      1.00000
     86      -6.4730      1.00000
     87      -0.8082      1.00000
     88      -0.6138      1.00000
     89      -0.4857      1.00000
     90      -0.4233      1.00000
     91      -0.2474      1.00000
     92      -0.0985      1.00000
     93      -0.0625      1.00000
     94      -0.0269      1.00000
     95      -0.0119      1.00000
     96       0.0074      1.00000
     97       0.1174      1.00000
     98       0.1615      1.00000
     99       0.2006      1.00000
    100       0.2439      1.00000
    101       0.3115      1.00000
    102       0.4986      1.00000
    103       0.6344      1.00000
    104       0.6536      1.00000
    105       0.6951      1.00000
    106       0.7917      1.00000
    107       0.8134      1.00000
    108       0.8259      1.00000
    109       0.8534      1.00000
    110       0.8856      1.00000
    111       0.9433      1.00000
    112       0.9655      1.00000
    113       0.9739      1.00000
    114       1.0508      1.00000
    115       1.0680      1.00000
    116       1.1064      1.00000
    117       1.1321      1.00000
    118       1.1820      1.00000
    119       1.2121      1.00000
    120       1.2652      1.00000
    121       1.3577      1.00000
    122       1.4738      1.00000
    123       1.5287      1.00000
    124       1.5913      1.00000
    125       1.7029      1.00000
    126       1.8790      1.00000
    127       1.8921      1.00000
    128       1.9252      1.00000
    129       1.9890      1.00000
    130       2.0297      1.00000
    131       2.0642      1.00000
    132       2.1979      1.00000
    133       2.2067      1.00000
    134       2.2414      1.00000
    135       2.2930      1.00000
    136       2.3159      1.00000
    137       2.4271      1.00000
    138       2.4630      1.00000
    139       2.4675      1.00000
    140       2.5123      1.00000
    141       2.5324      1.00000
    142       2.5853      1.00000
    143       2.6645      1.00000
    144       2.6746      1.00000
    145       2.7697      1.00000
    146       2.8822      1.00000
    147       2.9599      1.00000
    148       3.0071      1.00000
    149       3.0226      1.00000
    150       3.1422      1.00000
    151       3.1864      1.00000
    152       3.2129      1.00000
    153       3.3849      1.00000
    154       5.7693      1.00000
    155       6.1954      0.00001
    156       6.2164      0.00000
    157       6.2702      0.00000
    158       6.4290      0.00000
    159       6.4725      0.00000
    160       6.5506      0.00000
    161       6.9620      0.00000
    162       6.9769      0.00000
    163       7.1356      0.00000
    164       7.2566      0.00000
    165       7.2659      0.00000
    166       7.2716      0.00000
    167       7.3505      0.00000
    168       7.3610      0.00000
    169       7.3887      0.00000
    170       7.4219      0.00000
    171       7.5380      0.00000
    172       7.5583      0.00000
    173       7.5866      0.00000
    174       7.6515      0.00000
    175       7.6963      0.00000
    176       7.7026      0.00000
    177       7.7985      0.00000
    178       7.8628      0.00000
    179       7.9189      0.00000
    180       8.0333      0.00000
    181       8.1537      0.00000
    182       8.2155      0.00000
    183       8.3265      0.00000
    184       8.5329      0.00000
    185       8.7691      0.00000
    186       8.8126      0.00000
    187       8.8801      0.00000
    188       9.0195      0.00000
    189       9.3155      0.00000
    190       9.5572      0.00000
    191       9.5841      0.00000
    192       9.6785      0.00000
    193       9.8529      0.00000
    194       9.9146      0.00000
    195       9.9842      0.00000
    196      10.2392      0.00000
    197      10.3068      0.00000
    198      10.3204      0.00000
    199      10.4694      0.00000
    200      10.5184      0.00000
    201      10.5552      0.00000
    202      10.6421      0.00000
    203      10.7141      0.00000
    204      10.7325      0.00000
    205      10.7601      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8922      1.00000
      4     -53.8917      1.00000
      5     -53.8907      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1945      1.00000
     10     -30.1873      1.00000
     11     -30.1583      1.00000
     12     -30.1167      1.00000
     13     -30.1071      1.00000
     14     -30.1064      1.00000
     15     -30.0985      1.00000
     16     -30.0911      1.00000
     17     -30.0835      1.00000
     18     -30.0781      1.00000
     19     -30.0725      1.00000
     20     -30.0712      1.00000
     21     -30.0674      1.00000
     22     -30.0641      1.00000
     23     -30.0556      1.00000
     24     -30.0374      1.00000
     25     -29.9959      1.00000
     26     -29.9719      1.00000
     27     -29.8500      1.00000
     28     -29.8461      1.00000
     29     -29.8346      1.00000
     30     -28.8334      1.00000
     31     -27.9043      1.00000
     32     -27.8091      1.00000
     33     -21.5887      1.00000
     34     -21.5359      1.00000
     35     -21.5066      1.00000
     36     -21.4860      1.00000
     37     -21.4653      1.00000
     38     -21.4361      1.00000
     39     -21.4205      1.00000
     40     -21.3737      1.00000
     41     -13.4303      1.00000
     42     -13.3905      1.00000
     43     -13.3475      1.00000
     44     -13.3226      1.00000
     45     -13.1365      1.00000
     46     -13.0978      1.00000
     47     -12.9300      1.00000
     48     -12.7796      1.00000
     49     -12.6667      1.00000
     50     -12.6237      1.00000
     51     -12.6190      1.00000
     52     -12.6142      1.00000
     53     -12.6086      1.00000
     54     -12.5971      1.00000
     55     -12.5964      1.00000
     56     -12.5551      1.00000
     57     -12.5429      1.00000
     58     -12.5359      1.00000
     59     -12.5167      1.00000
     60     -12.5061      1.00000
     61     -12.4706      1.00000
     62     -12.4439      1.00000
     63      -7.2684      1.00000
     64      -7.1983      1.00000
     65      -7.1446      1.00000
     66      -7.0101      1.00000
     67      -6.9207      1.00000
     68      -6.8981      1.00000
     69      -6.7700      1.00000
     70      -6.7686      1.00000
     71      -6.7376      1.00000
     72      -6.7214      1.00000
     73      -6.7165      1.00000
     74      -6.7080      1.00000
     75      -6.6905      1.00000
     76      -6.6616      1.00000
     77      -6.6346      1.00000
     78      -6.6230      1.00000
     79      -6.6158      1.00000
     80      -6.5936      1.00000
     81      -6.5795      1.00000
     82      -6.5465      1.00000
     83      -6.5051      1.00000
     84      -6.4989      1.00000
     85      -6.4766      1.00000
     86      -6.4644      1.00000
     87      -0.8639      1.00000
     88      -0.6738      1.00000
     89      -0.5475      1.00000
     90      -0.4589      1.00000
     91      -0.3746      1.00000
     92      -0.1938      1.00000
     93      -0.0706      1.00000
     94      -0.0194      1.00000
     95       0.0271      1.00000
     96       0.0767      1.00000
     97       0.0942      1.00000
     98       0.1328      1.00000
     99       0.1678      1.00000
    100       0.2152      1.00000
    101       0.2600      1.00000
    102       0.6396      1.00000
    103       0.6543      1.00000
    104       0.6584      1.00000
    105       0.7038      1.00000
    106       0.7953      1.00000
    107       0.8110      1.00000
    108       0.8168      1.00000
    109       0.8899      1.00000
    110       0.9027      1.00000
    111       0.9404      1.00000
    112       0.9998      1.00000
    113       1.0227      1.00000
    114       1.0735      1.00000
    115       1.0940      1.00000
    116       1.1406      1.00000
    117       1.1733      1.00000
    118       1.1833      1.00000
    119       1.2293      1.00000
    120       1.2978      1.00000
    121       1.3288      1.00000
    122       1.5081      1.00000
    123       1.5401      1.00000
    124       1.6178      1.00000
    125       1.7920      1.00000
    126       1.8508      1.00000
    127       1.8841      1.00000
    128       1.8849      1.00000
    129       1.9312      1.00000
    130       2.0427      1.00000
    131       2.0454      1.00000
    132       2.1671      1.00000
    133       2.2230      1.00000
    134       2.2561      1.00000
    135       2.3040      1.00000
    136       2.3382      1.00000
    137       2.3899      1.00000
    138       2.4318      1.00000
    139       2.5266      1.00000
    140       2.5602      1.00000
    141       2.6131      1.00000
    142       2.6360      1.00000
    143       2.6868      1.00000
    144       2.6892      1.00000
    145       2.7752      1.00000
    146       2.9106      1.00000
    147       2.9194      1.00000
    148       3.0015      1.00000
    149       3.0160      1.00000
    150       3.1682      1.00000
    151       3.1798      1.00000
    152       3.2102      1.00000
    153       3.4071      1.00000
    154       5.7781      1.00000
    155       6.1726      0.00009
    156       6.1938      0.00001
    157       6.2297      0.00000
    158       6.3139      0.00000
    159       6.4055      0.00000
    160       6.6298      0.00000
    161       6.9278      0.00000
    162       6.9409      0.00000
    163       7.0691      0.00000
    164       7.1804      0.00000
    165       7.2205      0.00000
    166       7.3468      0.00000
    167       7.3532      0.00000
    168       7.3702      0.00000
    169       7.4155      0.00000
    170       7.4503      0.00000
    171       7.4868      0.00000
    172       7.5864      0.00000
    173       7.6049      0.00000
    174       7.6516      0.00000
    175       7.6828      0.00000
    176       7.7140      0.00000
    177       7.7284      0.00000
    178       7.8247      0.00000
    179       7.9267      0.00000
    180       7.9594      0.00000
    181       8.2651      0.00000
    182       8.3494      0.00000
    183       8.4587      0.00000
    184       8.4911      0.00000
    185       8.5152      0.00000
    186       8.7518      0.00000
    187       8.8784      0.00000
    188       8.9514      0.00000
    189       9.1982      0.00000
    190       9.3232      0.00000
    191       9.6121      0.00000
    192       9.7827      0.00000
    193       9.9283      0.00000
    194       9.9438      0.00000
    195      10.0067      0.00000
    196      10.1050      0.00000
    197      10.3552      0.00000
    198      10.4369      0.00000
    199      10.4774      0.00000
    200      10.5133      0.00000
    201      10.5943      0.00000
    202      10.6071      0.00000
    203      10.6245      0.00000
    204      10.7917      0.00000
    205      10.9777      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8922      1.00000
      4     -53.8917      1.00000
      5     -53.8907      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1945      1.00000
     10     -30.1873      1.00000
     11     -30.1549      1.00000
     12     -30.1168      1.00000
     13     -30.1071      1.00000
     14     -30.1038      1.00000
     15     -30.0985      1.00000
     16     -30.0911      1.00000
     17     -30.0835      1.00000
     18     -30.0781      1.00000
     19     -30.0725      1.00000
     20     -30.0712      1.00000
     21     -30.0709      1.00000
     22     -30.0628      1.00000
     23     -30.0553      1.00000
     24     -30.0374      1.00000
     25     -29.9987      1.00000
     26     -29.9719      1.00000
     27     -29.8500      1.00000
     28     -29.8475      1.00000
     29     -29.8346      1.00000
     30     -28.8338      1.00000
     31     -27.9044      1.00000
     32     -27.8091      1.00000
     33     -21.5693      1.00000
     34     -21.5263      1.00000
     35     -21.5195      1.00000
     36     -21.4821      1.00000
     37     -21.4711      1.00000
     38     -21.4361      1.00000
     39     -21.4217      1.00000
     40     -21.3885      1.00000
     41     -13.3603      1.00000
     42     -13.3301      1.00000
     43     -13.2921      1.00000
     44     -13.2616      1.00000
     45     -13.1611      1.00000
     46     -13.0670      1.00000
     47     -12.9616      1.00000
     48     -12.8439      1.00000
     49     -12.7518      1.00000
     50     -12.6845      1.00000
     51     -12.6319      1.00000
     52     -12.6173      1.00000
     53     -12.6133      1.00000
     54     -12.6028      1.00000
     55     -12.5703      1.00000
     56     -12.5640      1.00000
     57     -12.5470      1.00000
     58     -12.5321      1.00000
     59     -12.5184      1.00000
     60     -12.5032      1.00000
     61     -12.4917      1.00000
     62     -12.4618      1.00000
     63      -7.1902      1.00000
     64      -7.1240      1.00000
     65      -7.0464      1.00000
     66      -6.9493      1.00000
     67      -6.9415      1.00000
     68      -6.8848      1.00000
     69      -6.8245      1.00000
     70      -6.8232      1.00000
     71      -6.7882      1.00000
     72      -6.7673      1.00000
     73      -6.7400      1.00000
     74      -6.7186      1.00000
     75      -6.7016      1.00000
     76      -6.6581      1.00000
     77      -6.6504      1.00000
     78      -6.6176      1.00000
     79      -6.6061      1.00000
     80      -6.5971      1.00000
     81      -6.5829      1.00000
     82      -6.5642      1.00000
     83      -6.5467      1.00000
     84      -6.5191      1.00000
     85      -6.5118      1.00000
     86      -6.4772      1.00000
     87      -0.6741      1.00000
     88      -0.5500      1.00000
     89      -0.4433      1.00000
     90      -0.3004      1.00000
     91      -0.1891      1.00000
     92      -0.0711      1.00000
     93       0.0177      1.00000
     94       0.1154      1.00000
     95       0.1675      1.00000
     96       0.1916      1.00000
     97       0.2129      1.00000
     98       0.2526      1.00000
     99       0.2878      1.00000
    100       0.3081      1.00000
    101       0.3304      1.00000
    102       0.5177      1.00000
    103       0.5596      1.00000
    104       0.6230      1.00000
    105       0.6742      1.00000
    106       0.6918      1.00000
    107       0.7213      1.00000
    108       0.7605      1.00000
    109       0.8067      1.00000
    110       0.8595      1.00000
    111       0.8896      1.00000
    112       0.9098      1.00000
    113       0.9308      1.00000
    114       0.9930      1.00000
    115       1.0843      1.00000
    116       1.1151      1.00000
    117       1.1431      1.00000
    118       1.1852      1.00000
    119       1.2324      1.00000
    120       1.2406      1.00000
    121       1.3125      1.00000
    122       1.3575      1.00000
    123       1.4108      1.00000
    124       1.5568      1.00000
    125       1.6046      1.00000
    126       1.6786      1.00000
    127       1.7369      1.00000
    128       1.7843      1.00000
    129       1.9690      1.00000
    130       2.0273      1.00000
    131       2.0842      1.00000
    132       2.1500      1.00000
    133       2.2553      1.00000
    134       2.3397      1.00000
    135       2.3676      1.00000
    136       2.4053      1.00000
    137       2.4359      1.00000
    138       2.4668      1.00000
    139       2.5420      1.00000
    140       2.5586      1.00000
    141       2.5927      1.00000
    142       2.6074      1.00000
    143       2.6390      1.00000
    144       2.6923      1.00000
    145       2.7330      1.00000
    146       2.7557      1.00000
    147       2.8296      1.00000
    148       2.8860      1.00000
    149       2.9944      1.00000
    150       3.0667      1.00000
    151       3.1258      1.00000
    152       3.1383      1.00000
    153       3.2259      1.00000
    154       6.1641      0.00022
    155       6.2224      0.00000
    156       6.2679      0.00000
    157       6.4471      0.00000
    158       6.4822      0.00000
    159       6.5935      0.00000
    160       6.6638      0.00000
    161       6.9174      0.00000
    162       6.9696      0.00000
    163       6.9742      0.00000
    164       7.0812      0.00000
    165       7.1550      0.00000
    166       7.1925      0.00000
    167       7.2798      0.00000
    168       7.3492      0.00000
    169       7.3533      0.00000
    170       7.3598      0.00000
    171       7.4890      0.00000
    172       7.5252      0.00000
    173       7.5996      0.00000
    174       7.6217      0.00000
    175       7.6445      0.00000
    176       7.6814      0.00000
    177       7.7410      0.00000
    178       7.8720      0.00000
    179       8.0638      0.00000
    180       8.2052      0.00000
    181       8.2697      0.00000
    182       8.3921      0.00000
    183       8.4681      0.00000
    184       8.6532      0.00000
    185       8.8931      0.00000
    186       9.0270      0.00000
    187       9.1442      0.00000
    188       9.2576      0.00000
    189       9.3469      0.00000
    190       9.4136      0.00000
    191       9.7071      0.00000
    192       9.7863      0.00000
    193       9.9509      0.00000
    194      10.0046      0.00000
    195      10.1773      0.00000
    196      10.2380      0.00000
    197      10.2946      0.00000
    198      10.3561      0.00000
    199      10.3890      0.00000
    200      10.4470      0.00000
    201      10.5452      0.00000
    202      10.6490      0.00000
    203      10.7073      0.00000
    204      10.7909      0.00000
    205      10.8432      0.00000

 k-point     5 :      -0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8922      1.00000
      4     -53.8917      1.00000
      5     -53.8907      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1945      1.00000
     10     -30.1873      1.00000
     11     -30.1549      1.00000
     12     -30.1168      1.00000
     13     -30.1071      1.00000
     14     -30.1038      1.00000
     15     -30.0985      1.00000
     16     -30.0911      1.00000
     17     -30.0835      1.00000
     18     -30.0781      1.00000
     19     -30.0725      1.00000
     20     -30.0712      1.00000
     21     -30.0709      1.00000
     22     -30.0628      1.00000
     23     -30.0553      1.00000
     24     -30.0374      1.00000
     25     -29.9987      1.00000
     26     -29.9719      1.00000
     27     -29.8500      1.00000
     28     -29.8475      1.00000
     29     -29.8346      1.00000
     30     -28.8338      1.00000
     31     -27.9044      1.00000
     32     -27.8091      1.00000
     33     -21.5693      1.00000
     34     -21.5263      1.00000
     35     -21.5195      1.00000
     36     -21.4821      1.00000
     37     -21.4711      1.00000
     38     -21.4361      1.00000
     39     -21.4217      1.00000
     40     -21.3885      1.00000
     41     -13.3603      1.00000
     42     -13.3301      1.00000
     43     -13.2921      1.00000
     44     -13.2616      1.00000
     45     -13.1611      1.00000
     46     -13.0670      1.00000
     47     -12.9616      1.00000
     48     -12.8439      1.00000
     49     -12.7518      1.00000
     50     -12.6845      1.00000
     51     -12.6319      1.00000
     52     -12.6173      1.00000
     53     -12.6133      1.00000
     54     -12.6028      1.00000
     55     -12.5703      1.00000
     56     -12.5640      1.00000
     57     -12.5470      1.00000
     58     -12.5321      1.00000
     59     -12.5184      1.00000
     60     -12.5032      1.00000
     61     -12.4917      1.00000
     62     -12.4618      1.00000
     63      -7.1902      1.00000
     64      -7.1240      1.00000
     65      -7.0464      1.00000
     66      -6.9493      1.00000
     67      -6.9415      1.00000
     68      -6.8848      1.00000
     69      -6.8245      1.00000
     70      -6.8232      1.00000
     71      -6.7882      1.00000
     72      -6.7673      1.00000
     73      -6.7400      1.00000
     74      -6.7186      1.00000
     75      -6.7016      1.00000
     76      -6.6581      1.00000
     77      -6.6504      1.00000
     78      -6.6176      1.00000
     79      -6.6061      1.00000
     80      -6.5971      1.00000
     81      -6.5829      1.00000
     82      -6.5642      1.00000
     83      -6.5467      1.00000
     84      -6.5191      1.00000
     85      -6.5118      1.00000
     86      -6.4772      1.00000
     87      -0.6741      1.00000
     88      -0.5500      1.00000
     89      -0.4433      1.00000
     90      -0.3004      1.00000
     91      -0.1891      1.00000
     92      -0.0711      1.00000
     93       0.0177      1.00000
     94       0.1154      1.00000
     95       0.1675      1.00000
     96       0.1916      1.00000
     97       0.2129      1.00000
     98       0.2526      1.00000
     99       0.2878      1.00000
    100       0.3081      1.00000
    101       0.3304      1.00000
    102       0.5177      1.00000
    103       0.5597      1.00000
    104       0.6230      1.00000
    105       0.6742      1.00000
    106       0.6918      1.00000
    107       0.7213      1.00000
    108       0.7605      1.00000
    109       0.8067      1.00000
    110       0.8595      1.00000
    111       0.8896      1.00000
    112       0.9098      1.00000
    113       0.9308      1.00000
    114       0.9930      1.00000
    115       1.0843      1.00000
    116       1.1151      1.00000
    117       1.1431      1.00000
    118       1.1853      1.00000
    119       1.2324      1.00000
    120       1.2406      1.00000
    121       1.3125      1.00000
    122       1.3575      1.00000
    123       1.4108      1.00000
    124       1.5568      1.00000
    125       1.6046      1.00000
    126       1.6786      1.00000
    127       1.7369      1.00000
    128       1.7843      1.00000
    129       1.9690      1.00000
    130       2.0273      1.00000
    131       2.0842      1.00000
    132       2.1500      1.00000
    133       2.2553      1.00000
    134       2.3397      1.00000
    135       2.3676      1.00000
    136       2.4053      1.00000
    137       2.4359      1.00000
    138       2.4668      1.00000
    139       2.5420      1.00000
    140       2.5586      1.00000
    141       2.5927      1.00000
    142       2.6074      1.00000
    143       2.6390      1.00000
    144       2.6923      1.00000
    145       2.7330      1.00000
    146       2.7557      1.00000
    147       2.8296      1.00000
    148       2.8860      1.00000
    149       2.9944      1.00000
    150       3.0667      1.00000
    151       3.1258      1.00000
    152       3.1383      1.00000
    153       3.2259      1.00000
    154       6.1641      0.00022
    155       6.2224      0.00000
    156       6.2679      0.00000
    157       6.4471      0.00000
    158       6.4822      0.00000
    159       6.5935      0.00000
    160       6.6638      0.00000
    161       6.9174      0.00000
    162       6.9696      0.00000
    163       6.9742      0.00000
    164       7.0812      0.00000
    165       7.1550      0.00000
    166       7.1925      0.00000
    167       7.2798      0.00000
    168       7.3492      0.00000
    169       7.3533      0.00000
    170       7.3598      0.00000
    171       7.4890      0.00000
    172       7.5252      0.00000
    173       7.5996      0.00000
    174       7.6217      0.00000
    175       7.6445      0.00000
    176       7.6814      0.00000
    177       7.7410      0.00000
    178       7.8720      0.00000
    179       8.0638      0.00000
    180       8.2052      0.00000
    181       8.2697      0.00000
    182       8.3921      0.00000
    183       8.4681      0.00000
    184       8.6532      0.00000
    185       8.8931      0.00000
    186       9.0270      0.00000
    187       9.1442      0.00000
    188       9.2576      0.00000
    189       9.3469      0.00000
    190       9.4136      0.00000
    191       9.7071      0.00000
    192       9.7863      0.00000
    193       9.9509      0.00000
    194      10.0046      0.00000
    195      10.1773      0.00000
    196      10.2380      0.00000
    197      10.2946      0.00000
    198      10.3561      0.00000
    199      10.3890      0.00000
    200      10.4470      0.00000
    201      10.5452      0.00000
    202      10.6486      0.00000
    203      10.7116      0.00000
    204      10.7887      0.00000
    205      10.8434      0.00000

 k-point     6 :      -0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8923      1.00000
      4     -53.8916      1.00000
      5     -53.8907      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1950      1.00000
     10     -30.1864      1.00000
     11     -30.1583      1.00000
     12     -30.1151      1.00000
     13     -30.1102      1.00000
     14     -30.1071      1.00000
     15     -30.1064      1.00000
     16     -30.0912      1.00000
     17     -30.0776      1.00000
     18     -30.0757      1.00000
     19     -30.0694      1.00000
     20     -30.0676      1.00000
     21     -30.0639      1.00000
     22     -30.0639      1.00000
     23     -30.0556      1.00000
     24     -30.0461      1.00000
     25     -29.9959      1.00000
     26     -29.9730      1.00000
     27     -29.8500      1.00000
     28     -29.8461      1.00000
     29     -29.8339      1.00000
     30     -28.8334      1.00000
     31     -27.9043      1.00000
     32     -27.8091      1.00000
     33     -21.5929      1.00000
     34     -21.5123      1.00000
     35     -21.5105      1.00000
     36     -21.5098      1.00000
     37     -21.4478      1.00000
     38     -21.4379      1.00000
     39     -21.4317      1.00000
     40     -21.3700      1.00000
     41     -13.4273      1.00000
     42     -13.4003      1.00000
     43     -13.3439      1.00000
     44     -13.3258      1.00000
     45     -13.1326      1.00000
     46     -13.0976      1.00000
     47     -12.9388      1.00000
     48     -12.7755      1.00000
     49     -12.6637      1.00000
     50     -12.6238      1.00000
     51     -12.6142      1.00000
     52     -12.6110      1.00000
     53     -12.6016      1.00000
     54     -12.6003      1.00000
     55     -12.5947      1.00000
     56     -12.5612      1.00000
     57     -12.5471      1.00000
     58     -12.5350      1.00000
     59     -12.5161      1.00000
     60     -12.4860      1.00000
     61     -12.4706      1.00000
     62     -12.4647      1.00000
     63      -7.2835      1.00000
     64      -7.2119      1.00000
     65      -7.1348      1.00000
     66      -7.0289      1.00000
     67      -6.9201      1.00000
     68      -6.8541      1.00000
     69      -6.7766      1.00000
     70      -6.7712      1.00000
     71      -6.7376      1.00000
     72      -6.7184      1.00000
     73      -6.7123      1.00000
     74      -6.7003      1.00000
     75      -6.6865      1.00000
     76      -6.6560      1.00000
     77      -6.6322      1.00000
     78      -6.6254      1.00000
     79      -6.6123      1.00000
     80      -6.6064      1.00000
     81      -6.5908      1.00000
     82      -6.5547      1.00000
     83      -6.5080      1.00000
     84      -6.4946      1.00000
     85      -6.4732      1.00000
     86      -6.4589      1.00000
     87      -0.8299      1.00000
     88      -0.6720      1.00000
     89      -0.5729      1.00000
     90      -0.4297      1.00000
     91      -0.3924      1.00000
     92      -0.1872      1.00000
     93      -0.0582      1.00000
     94      -0.0120      1.00000
     95      -0.0112      1.00000
     96       0.0777      1.00000
     97       0.1139      1.00000
     98       0.1201      1.00000
     99       0.1749      1.00000
    100       0.2326      1.00000
    101       0.2621      1.00000
    102       0.5454      1.00000
    103       0.6487      1.00000
    104       0.6594      1.00000
    105       0.6955      1.00000
    106       0.7824      1.00000
    107       0.8121      1.00000
    108       0.8170      1.00000
    109       0.8910      1.00000
    110       0.9382      1.00000
    111       0.9702      1.00000
    112       1.0053      1.00000
    113       1.0273      1.00000
    114       1.0989      1.00000
    115       1.1090      1.00000
    116       1.1350      1.00000
    117       1.1866      1.00000
    118       1.2328      1.00000
    119       1.2392      1.00000
    120       1.3345      1.00000
    121       1.3397      1.00000
    122       1.5274      1.00000
    123       1.5477      1.00000
    124       1.6151      1.00000
    125       1.7249      1.00000
    126       1.8476      1.00000
    127       1.8678      1.00000
    128       1.8822      1.00000
    129       1.9270      1.00000
    130       2.0012      1.00000
    131       2.0465      1.00000
    132       2.1206      1.00000
    133       2.1735      1.00000
    134       2.2699      1.00000
    135       2.3291      1.00000
    136       2.3471      1.00000
    137       2.3670      1.00000
    138       2.4354      1.00000
    139       2.4838      1.00000
    140       2.5329      1.00000
    141       2.6081      1.00000
    142       2.6330      1.00000
    143       2.6583      1.00000
    144       2.6876      1.00000
    145       2.7116      1.00000
    146       2.9186      1.00000
    147       2.9220      1.00000
    148       3.0283      1.00000
    149       3.0334      1.00000
    150       3.1691      1.00000
    151       3.1718      1.00000
    152       3.1927      1.00000
    153       3.4273      1.00000
    154       5.8052      1.00000
    155       6.1547      0.00058
    156       6.1758      0.00006
    157       6.1763      0.00006
    158       6.4503      0.00000
    159       6.4903      0.00000
    160       6.7217      0.00000
    161       6.9068      0.00000
    162       6.9166      0.00000
    163       7.1418      0.00000
    164       7.1423      0.00000
    165       7.2324      0.00000
    166       7.2547      0.00000
    167       7.3568      0.00000
    168       7.4013      0.00000
    169       7.4031      0.00000
    170       7.4916      0.00000
    171       7.5060      0.00000
    172       7.6215      0.00000
    173       7.6227      0.00000
    174       7.6499      0.00000
    175       7.6520      0.00000
    176       7.7317      0.00000
    177       7.8694      0.00000
    178       7.8970      0.00000
    179       7.9524      0.00000
    180       8.0286      0.00000
    181       8.2157      0.00000
    182       8.3154      0.00000
    183       8.4063      0.00000
    184       8.5479      0.00000
    185       8.5688      0.00000
    186       8.6500      0.00000
    187       8.8857      0.00000
    188       8.9286      0.00000
    189       9.0444      0.00000
    190       9.2109      0.00000
    191       9.6052      0.00000
    192       9.7668      0.00000
    193       9.8558      0.00000
    194       9.9543      0.00000
    195      10.0128      0.00000
    196      10.1075      0.00000
    197      10.1926      0.00000
    198      10.3910      0.00000
    199      10.4860      0.00000
    200      10.5096      0.00000
    201      10.5570      0.00000
    202      10.5787      0.00000
    203      10.5920      0.00000
    204      10.8245      0.00000
    205      10.9387      0.00000

 k-point     7 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8923      1.00000
      4     -53.8916      1.00000
      5     -53.8907      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1950      1.00000
     10     -30.1864      1.00000
     11     -30.1549      1.00000
     12     -30.1151      1.00000
     13     -30.1102      1.00000
     14     -30.1071      1.00000
     15     -30.1038      1.00000
     16     -30.0911      1.00000
     17     -30.0776      1.00000
     18     -30.0757      1.00000
     19     -30.0710      1.00000
     20     -30.0694      1.00000
     21     -30.0639      1.00000
     22     -30.0627      1.00000
     23     -30.0554      1.00000
     24     -30.0461      1.00000
     25     -29.9987      1.00000
     26     -29.9730      1.00000
     27     -29.8500      1.00000
     28     -29.8475      1.00000
     29     -29.8340      1.00000
     30     -28.8338      1.00000
     31     -27.9043      1.00000
     32     -27.8091      1.00000
     33     -21.5734      1.00000
     34     -21.5303      1.00000
     35     -21.4956      1.00000
     36     -21.4952      1.00000
     37     -21.4625      1.00000
     38     -21.4554      1.00000
     39     -21.4175      1.00000
     40     -21.3847      1.00000
     41     -13.3566      1.00000
     42     -13.3360      1.00000
     43     -13.2975      1.00000
     44     -13.2617      1.00000
     45     -13.1589      1.00000
     46     -13.0705      1.00000
     47     -12.9587      1.00000
     48     -12.8426      1.00000
     49     -12.7483      1.00000
     50     -12.6847      1.00000
     51     -12.6334      1.00000
     52     -12.6222      1.00000
     53     -12.6072      1.00000
     54     -12.5949      1.00000
     55     -12.5706      1.00000
     56     -12.5626      1.00000
     57     -12.5423      1.00000
     58     -12.5317      1.00000
     59     -12.5179      1.00000
     60     -12.5067      1.00000
     61     -12.4909      1.00000
     62     -12.4715      1.00000
     63      -7.1866      1.00000
     64      -7.1180      1.00000
     65      -7.0686      1.00000
     66      -6.9474      1.00000
     67      -6.9219      1.00000
     68      -6.8723      1.00000
     69      -6.8265      1.00000
     70      -6.8139      1.00000
     71      -6.7910      1.00000
     72      -6.7759      1.00000
     73      -6.7528      1.00000
     74      -6.7220      1.00000
     75      -6.7024      1.00000
     76      -6.6821      1.00000
     77      -6.6463      1.00000
     78      -6.6186      1.00000
     79      -6.6119      1.00000
     80      -6.5965      1.00000
     81      -6.5761      1.00000
     82      -6.5503      1.00000
     83      -6.5435      1.00000
     84      -6.5188      1.00000
     85      -6.5100      1.00000
     86      -6.4780      1.00000
     87      -0.6516      1.00000
     88      -0.5201      1.00000
     89      -0.4457      1.00000
     90      -0.3049      1.00000
     91      -0.1188      1.00000
     92      -0.0985      1.00000
     93       0.0199      1.00000
     94       0.1278      1.00000
     95       0.1427      1.00000
     96       0.1933      1.00000
     97       0.2378      1.00000
     98       0.2476      1.00000
     99       0.2798      1.00000
    100       0.3069      1.00000
    101       0.3360      1.00000
    102       0.4884      1.00000
    103       0.5227      1.00000
    104       0.6613      1.00000
    105       0.6748      1.00000
    106       0.7035      1.00000
    107       0.7457      1.00000
    108       0.7593      1.00000
    109       0.8112      1.00000
    110       0.8857      1.00000
    111       0.9017      1.00000
    112       0.9283      1.00000
    113       0.9502      1.00000
    114       0.9894      1.00000
    115       1.0950      1.00000
    116       1.1043      1.00000
    117       1.1495      1.00000
    118       1.1810      1.00000
    119       1.2240      1.00000
    120       1.2335      1.00000
    121       1.3567      1.00000
    122       1.3722      1.00000
    123       1.4010      1.00000
    124       1.4373      1.00000
    125       1.5795      1.00000
    126       1.6753      1.00000
    127       1.7263      1.00000
    128       1.7726      1.00000
    129       1.9133      1.00000
    130       2.0116      1.00000
    131       2.0675      1.00000
    132       2.1197      1.00000
    133       2.1650      1.00000
    134       2.3490      1.00000
    135       2.3669      1.00000
    136       2.4029      1.00000
    137       2.4582      1.00000
    138       2.4792      1.00000
    139       2.5043      1.00000
    140       2.5577      1.00000
    141       2.5803      1.00000
    142       2.6061      1.00000
    143       2.6324      1.00000
    144       2.6623      1.00000
    145       2.7411      1.00000
    146       2.8060      1.00000
    147       2.8470      1.00000
    148       2.8871      1.00000
    149       2.9250      1.00000
    150       3.0615      1.00000
    151       3.1349      1.00000
    152       3.1473      1.00000
    153       3.2364      1.00000
    154       6.1684      0.00014
    155       6.2424      0.00000
    156       6.3797      0.00000
    157       6.4280      0.00000
    158       6.4696      0.00000
    159       6.6223      0.00000
    160       6.8426      0.00000
    161       6.9102      0.00000
    162       6.9845      0.00000
    163       6.9942      0.00000
    164       7.1012      0.00000
    165       7.1339      0.00000
    166       7.1666      0.00000
    167       7.1849      0.00000
    168       7.3624      0.00000
    169       7.3898      0.00000
    170       7.3990      0.00000
    171       7.5162      0.00000
    172       7.5470      0.00000
    173       7.5758      0.00000
    174       7.6319      0.00000
    175       7.6873      0.00000
    176       7.7423      0.00000
    177       7.8329      0.00000
    178       7.9511      0.00000
    179       8.1538      0.00000
    180       8.2383      0.00000
    181       8.2907      0.00000
    182       8.3992      0.00000
    183       8.5312      0.00000
    184       8.6363      0.00000
    185       8.7573      0.00000
    186       8.9719      0.00000
    187       9.0519      0.00000
    188       9.1753      0.00000
    189       9.3080      0.00000
    190       9.3689      0.00000
    191       9.7143      0.00000
    192       9.7978      0.00000
    193       9.8528      0.00000
    194       9.9530      0.00000
    195       9.9878      0.00000
    196      10.1921      0.00000
    197      10.2888      0.00000
    198      10.3393      0.00000
    199      10.3874      0.00000
    200      10.4415      0.00000
    201      10.5121      0.00000
    202      10.7199      0.00000
    203      10.7492      0.00000
    204      10.8035      0.00000
    205      10.8920      0.00000

 k-point     8 :      -0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8923      1.00000
      4     -53.8916      1.00000
      5     -53.8907      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1950      1.00000
     10     -30.1864      1.00000
     11     -30.1549      1.00000
     12     -30.1151      1.00000
     13     -30.1102      1.00000
     14     -30.1071      1.00000
     15     -30.1038      1.00000
     16     -30.0911      1.00000
     17     -30.0776      1.00000
     18     -30.0757      1.00000
     19     -30.0710      1.00000
     20     -30.0694      1.00000
     21     -30.0639      1.00000
     22     -30.0627      1.00000
     23     -30.0554      1.00000
     24     -30.0461      1.00000
     25     -29.9987      1.00000
     26     -29.9730      1.00000
     27     -29.8500      1.00000
     28     -29.8475      1.00000
     29     -29.8340      1.00000
     30     -28.8338      1.00000
     31     -27.9043      1.00000
     32     -27.8091      1.00000
     33     -21.5734      1.00000
     34     -21.5303      1.00000
     35     -21.4956      1.00000
     36     -21.4952      1.00000
     37     -21.4625      1.00000
     38     -21.4554      1.00000
     39     -21.4175      1.00000
     40     -21.3847      1.00000
     41     -13.3566      1.00000
     42     -13.3360      1.00000
     43     -13.2975      1.00000
     44     -13.2617      1.00000
     45     -13.1589      1.00000
     46     -13.0705      1.00000
     47     -12.9587      1.00000
     48     -12.8426      1.00000
     49     -12.7483      1.00000
     50     -12.6847      1.00000
     51     -12.6334      1.00000
     52     -12.6222      1.00000
     53     -12.6072      1.00000
     54     -12.5949      1.00000
     55     -12.5706      1.00000
     56     -12.5626      1.00000
     57     -12.5423      1.00000
     58     -12.5317      1.00000
     59     -12.5179      1.00000
     60     -12.5067      1.00000
     61     -12.4909      1.00000
     62     -12.4715      1.00000
     63      -7.1866      1.00000
     64      -7.1180      1.00000
     65      -7.0686      1.00000
     66      -6.9474      1.00000
     67      -6.9219      1.00000
     68      -6.8723      1.00000
     69      -6.8265      1.00000
     70      -6.8139      1.00000
     71      -6.7910      1.00000
     72      -6.7759      1.00000
     73      -6.7528      1.00000
     74      -6.7220      1.00000
     75      -6.7024      1.00000
     76      -6.6821      1.00000
     77      -6.6463      1.00000
     78      -6.6186      1.00000
     79      -6.6119      1.00000
     80      -6.5965      1.00000
     81      -6.5761      1.00000
     82      -6.5503      1.00000
     83      -6.5435      1.00000
     84      -6.5188      1.00000
     85      -6.5100      1.00000
     86      -6.4780      1.00000
     87      -0.6516      1.00000
     88      -0.5201      1.00000
     89      -0.4457      1.00000
     90      -0.3049      1.00000
     91      -0.1188      1.00000
     92      -0.0985      1.00000
     93       0.0199      1.00000
     94       0.1278      1.00000
     95       0.1427      1.00000
     96       0.1933      1.00000
     97       0.2378      1.00000
     98       0.2476      1.00000
     99       0.2798      1.00000
    100       0.3069      1.00000
    101       0.3359      1.00000
    102       0.4884      1.00000
    103       0.5227      1.00000
    104       0.6613      1.00000
    105       0.6748      1.00000
    106       0.7035      1.00000
    107       0.7457      1.00000
    108       0.7593      1.00000
    109       0.8112      1.00000
    110       0.8857      1.00000
    111       0.9016      1.00000
    112       0.9283      1.00000
    113       0.9502      1.00000
    114       0.9894      1.00000
    115       1.0951      1.00000
    116       1.1043      1.00000
    117       1.1494      1.00000
    118       1.1810      1.00000
    119       1.2240      1.00000
    120       1.2335      1.00000
    121       1.3567      1.00000
    122       1.3722      1.00000
    123       1.4010      1.00000
    124       1.4373      1.00000
    125       1.5795      1.00000
    126       1.6753      1.00000
    127       1.7263      1.00000
    128       1.7726      1.00000
    129       1.9133      1.00000
    130       2.0116      1.00000
    131       2.0675      1.00000
    132       2.1197      1.00000
    133       2.1650      1.00000
    134       2.3490      1.00000
    135       2.3669      1.00000
    136       2.4029      1.00000
    137       2.4582      1.00000
    138       2.4792      1.00000
    139       2.5043      1.00000
    140       2.5577      1.00000
    141       2.5803      1.00000
    142       2.6061      1.00000
    143       2.6324      1.00000
    144       2.6623      1.00000
    145       2.7411      1.00000
    146       2.8060      1.00000
    147       2.8470      1.00000
    148       2.8871      1.00000
    149       2.9250      1.00000
    150       3.0615      1.00000
    151       3.1349      1.00000
    152       3.1473      1.00000
    153       3.2364      1.00000
    154       6.1684      0.00014
    155       6.2424      0.00000
    156       6.3797      0.00000
    157       6.4280      0.00000
    158       6.4696      0.00000
    159       6.6223      0.00000
    160       6.8426      0.00000
    161       6.9102      0.00000
    162       6.9845      0.00000
    163       6.9942      0.00000
    164       7.1012      0.00000
    165       7.1339      0.00000
    166       7.1666      0.00000
    167       7.1849      0.00000
    168       7.3624      0.00000
    169       7.3898      0.00000
    170       7.3990      0.00000
    171       7.5162      0.00000
    172       7.5470      0.00000
    173       7.5758      0.00000
    174       7.6319      0.00000
    175       7.6873      0.00000
    176       7.7423      0.00000
    177       7.8329      0.00000
    178       7.9511      0.00000
    179       8.1538      0.00000
    180       8.2383      0.00000
    181       8.2907      0.00000
    182       8.3992      0.00000
    183       8.5313      0.00000
    184       8.6363      0.00000
    185       8.7573      0.00000
    186       8.9719      0.00000
    187       9.0519      0.00000
    188       9.1753      0.00000
    189       9.3080      0.00000
    190       9.3689      0.00000
    191       9.7143      0.00000
    192       9.7978      0.00000
    193       9.8528      0.00000
    194       9.9530      0.00000
    195       9.9878      0.00000
    196      10.1921      0.00000
    197      10.2888      0.00000
    198      10.3393      0.00000
    199      10.3874      0.00000
    200      10.4415      0.00000
    201      10.5121      0.00000
    202      10.7311      0.00000
    203      10.7516      0.00000
    204      10.8013      0.00000
    205      10.8699      0.00000

 k-point     9 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8922      1.00000
      4     -53.8916      1.00000
      5     -53.8908      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1944      1.00000
     10     -30.1863      1.00000
     11     -30.1583      1.00000
     12     -30.1110      1.00000
     13     -30.1067      1.00000
     14     -30.1064      1.00000
     15     -30.0986      1.00000
     16     -30.0911      1.00000
     17     -30.0833      1.00000
     18     -30.0785      1.00000
     19     -30.0771      1.00000
     20     -30.0674      1.00000
     21     -30.0641      1.00000
     22     -30.0640      1.00000
     23     -30.0556      1.00000
     24     -30.0461      1.00000
     25     -29.9959      1.00000
     26     -29.9730      1.00000
     27     -29.8500      1.00000
     28     -29.8461      1.00000
     29     -29.8346      1.00000
     30     -28.8334      1.00000
     31     -27.9044      1.00000
     32     -27.8091      1.00000
     33     -21.5762      1.00000
     34     -21.5269      1.00000
     35     -21.4994      1.00000
     36     -21.4990      1.00000
     37     -21.4591      1.00000
     38     -21.4456      1.00000
     39     -21.4280      1.00000
     40     -21.3802      1.00000
     41     -13.3747      1.00000
     42     -13.3468      1.00000
     43     -13.3389      1.00000
     44     -13.2615      1.00000
     45     -13.1226      1.00000
     46     -13.0825      1.00000
     47     -13.0064      1.00000
     48     -12.7957      1.00000
     49     -12.7473      1.00000
     50     -12.6351      1.00000
     51     -12.6290      1.00000
     52     -12.6128      1.00000
     53     -12.6042      1.00000
     54     -12.5969      1.00000
     55     -12.5814      1.00000
     56     -12.5488      1.00000
     57     -12.5382      1.00000
     58     -12.5320      1.00000
     59     -12.5275      1.00000
     60     -12.5174      1.00000
     61     -12.4839      1.00000
     62     -12.4724      1.00000
     63      -7.1910      1.00000
     64      -7.1682      1.00000
     65      -6.9744      1.00000
     66      -6.9680      1.00000
     67      -6.9329      1.00000
     68      -6.9325      1.00000
     69      -6.8593      1.00000
     70      -6.8054      1.00000
     71      -6.8043      1.00000
     72      -6.7633      1.00000
     73      -6.7593      1.00000
     74      -6.7142      1.00000
     75      -6.6979      1.00000
     76      -6.6880      1.00000
     77      -6.6242      1.00000
     78      -6.6117      1.00000
     79      -6.5911      1.00000
     80      -6.5885      1.00000
     81      -6.5759      1.00000
     82      -6.5413      1.00000
     83      -6.5180      1.00000
     84      -6.5026      1.00000
     85      -6.5025      1.00000
     86      -6.4982      1.00000
     87      -0.7236      1.00000
     88      -0.5981      1.00000
     89      -0.5346      1.00000
     90      -0.4573      1.00000
     91      -0.2225      1.00000
     92      -0.0117      1.00000
     93       0.0072      1.00000
     94       0.0987      1.00000
     95       0.1260      1.00000
     96       0.1927      1.00000
     97       0.2051      1.00000
     98       0.2423      1.00000
     99       0.2602      1.00000
    100       0.2885      1.00000
    101       0.2961      1.00000
    102       0.5037      1.00000
    103       0.5163      1.00000
    104       0.6456      1.00000
    105       0.6834      1.00000
    106       0.6848      1.00000
    107       0.7502      1.00000
    108       0.7721      1.00000
    109       0.8788      1.00000
    110       0.9112      1.00000
    111       0.9315      1.00000
    112       0.9671      1.00000
    113       1.0094      1.00000
    114       1.0149      1.00000
    115       1.0177      1.00000
    116       1.1072      1.00000
    117       1.1603      1.00000
    118       1.1881      1.00000
    119       1.2218      1.00000
    120       1.3054      1.00000
    121       1.3214      1.00000
    122       1.3410      1.00000
    123       1.4599      1.00000
    124       1.4895      1.00000
    125       1.6946      1.00000
    126       1.7198      1.00000
    127       1.8236      1.00000
    128       1.8624      1.00000
    129       1.9931      1.00000
    130       2.0478      1.00000
    131       2.0993      1.00000
    132       2.1528      1.00000
    133       2.2081      1.00000
    134       2.2082      1.00000
    135       2.3516      1.00000
    136       2.4054      1.00000
    137       2.4322      1.00000
    138       2.4873      1.00000
    139       2.5652      1.00000
    140       2.5821      1.00000
    141       2.6033      1.00000
    142       2.6138      1.00000
    143       2.6312      1.00000
    144       2.6798      1.00000
    145       2.7193      1.00000
    146       2.8197      1.00000
    147       2.8533      1.00000
    148       2.9671      1.00000
    149       3.0001      1.00000
    150       3.0053      1.00000
    151       3.0550      1.00000
    152       3.1687      1.00000
    153       3.2332      1.00000
    154       6.1712      0.00010
    155       6.2193      0.00000
    156       6.3864      0.00000
    157       6.4068      0.00000
    158       6.4782      0.00000
    159       6.5177      0.00000
    160       6.8207      0.00000
    161       6.8986      0.00000
    162       6.9558      0.00000
    163       7.0307      0.00000
    164       7.0469      0.00000
    165       7.0649      0.00000
    166       7.1424      0.00000
    167       7.1837      0.00000
    168       7.2421      0.00000
    169       7.4091      0.00000
    170       7.4098      0.00000
    171       7.4280      0.00000
    172       7.6078      0.00000
    173       7.6405      0.00000
    174       7.6816      0.00000
    175       7.7098      0.00000
    176       7.7188      0.00000
    177       7.8009      0.00000
    178       7.9501      0.00000
    179       8.0987      0.00000
    180       8.2781      0.00000
    181       8.3460      0.00000
    182       8.4302      0.00000
    183       8.4542      0.00000
    184       8.5457      0.00000
    185       8.6172      0.00000
    186       8.7891      0.00000
    187       9.0390      0.00000
    188       9.1416      0.00000
    189       9.1677      0.00000
    190       9.4038      0.00000
    191       9.6957      0.00000
    192       9.7067      0.00000
    193       9.7648      0.00000
    194       9.9355      0.00000
    195      10.0894      0.00000
    196      10.2298      0.00000
    197      10.2707      0.00000
    198      10.3493      0.00000
    199      10.4021      0.00000
    200      10.4139      0.00000
    201      10.4831      0.00000
    202      10.6664      0.00000
    203      10.7092      0.00000
    204      10.8760      0.00000
    205      10.9894      0.00000

 k-point    10 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8922      1.00000
      4     -53.8916      1.00000
      5     -53.8908      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1944      1.00000
     10     -30.1863      1.00000
     11     -30.1549      1.00000
     12     -30.1110      1.00000
     13     -30.1067      1.00000
     14     -30.1038      1.00000
     15     -30.0986      1.00000
     16     -30.0911      1.00000
     17     -30.0833      1.00000
     18     -30.0785      1.00000
     19     -30.0771      1.00000
     20     -30.0709      1.00000
     21     -30.0640      1.00000
     22     -30.0628      1.00000
     23     -30.0554      1.00000
     24     -30.0461      1.00000
     25     -29.9987      1.00000
     26     -29.9730      1.00000
     27     -29.8500      1.00000
     28     -29.8475      1.00000
     29     -29.8346      1.00000
     30     -28.8338      1.00000
     31     -27.9044      1.00000
     32     -27.8091      1.00000
     33     -21.5581      1.00000
     34     -21.5178      1.00000
     35     -21.5111      1.00000
     36     -21.4827      1.00000
     37     -21.4753      1.00000
     38     -21.4448      1.00000
     39     -21.4306      1.00000
     40     -21.3956      1.00000
     41     -13.3315      1.00000
     42     -13.2848      1.00000
     43     -13.2610      1.00000
     44     -13.2035      1.00000
     45     -13.1148      1.00000
     46     -13.0823      1.00000
     47     -13.0128      1.00000
     48     -12.8351      1.00000
     49     -12.8182      1.00000
     50     -12.6791      1.00000
     51     -12.6326      1.00000
     52     -12.6233      1.00000
     53     -12.6136      1.00000
     54     -12.6084      1.00000
     55     -12.5849      1.00000
     56     -12.5767      1.00000
     57     -12.5481      1.00000
     58     -12.5426      1.00000
     59     -12.5213      1.00000
     60     -12.5193      1.00000
     61     -12.5025      1.00000
     62     -12.4902      1.00000
     63      -7.1249      1.00000
     64      -7.1017      1.00000
     65      -6.9706      1.00000
     66      -6.9420      1.00000
     67      -6.8960      1.00000
     68      -6.8915      1.00000
     69      -6.8677      1.00000
     70      -6.8564      1.00000
     71      -6.8362      1.00000
     72      -6.8125      1.00000
     73      -6.7987      1.00000
     74      -6.7867      1.00000
     75      -6.7642      1.00000
     76      -6.7560      1.00000
     77      -6.7259      1.00000
     78      -6.7076      1.00000
     79      -6.6678      1.00000
     80      -6.5792      1.00000
     81      -6.5210      1.00000
     82      -6.4883      1.00000
     83      -6.4666      1.00000
     84      -6.4423      1.00000
     85      -6.4326      1.00000
     86      -6.4100      1.00000
     87      -0.4998      1.00000
     88      -0.3897      1.00000
     89      -0.3190      1.00000
     90      -0.2748      1.00000
     91      -0.1493      1.00000
     92      -0.0605      1.00000
     93      -0.0238      1.00000
     94       0.1980      1.00000
     95       0.2285      1.00000
     96       0.2610      1.00000
     97       0.2829      1.00000
     98       0.2977      1.00000
     99       0.3299      1.00000
    100       0.3675      1.00000
    101       0.3975      1.00000
    102       0.4265      1.00000
    103       0.5458      1.00000
    104       0.5873      1.00000
    105       0.6162      1.00000
    106       0.6668      1.00000
    107       0.7841      1.00000
    108       0.7865      1.00000
    109       0.8199      1.00000
    110       0.8600      1.00000
    111       0.8782      1.00000
    112       0.8980      1.00000
    113       0.9284      1.00000
    114       0.9916      1.00000
    115       1.0573      1.00000
    116       1.0927      1.00000
    117       1.1361      1.00000
    118       1.1635      1.00000
    119       1.2350      1.00000
    120       1.2540      1.00000
    121       1.3127      1.00000
    122       1.3257      1.00000
    123       1.3922      1.00000
    124       1.4123      1.00000
    125       1.4265      1.00000
    126       1.4836      1.00000
    127       1.5742      1.00000
    128       1.6727      1.00000
    129       1.7115      1.00000
    130       1.8323      1.00000
    131       1.9466      1.00000
    132       2.0299      1.00000
    133       2.2007      1.00000
    134       2.3825      1.00000
    135       2.4558      1.00000
    136       2.5252      1.00000
    137       2.5646      1.00000
    138       2.5769      1.00000
    139       2.6060      1.00000
    140       2.6117      1.00000
    141       2.6466      1.00000
    142       2.6507      1.00000
    143       2.7053      1.00000
    144       2.7271      1.00000
    145       2.7429      1.00000
    146       2.7725      1.00000
    147       2.7916      1.00000
    148       2.8330      1.00000
    149       2.9569      1.00000
    150       2.9991      1.00000
    151       3.0367      1.00000
    152       3.1226      1.00000
    153       3.1384      1.00000
    154       6.4139      0.00000
    155       6.4455      0.00000
    156       6.4707      0.00000
    157       6.5093      0.00000
    158       6.5916      0.00000
    159       6.6348      0.00000
    160       6.8494      0.00000
    161       6.9886      0.00000
    162       7.0013      0.00000
    163       7.0357      0.00000
    164       7.0507      0.00000
    165       7.0604      0.00000
    166       7.1207      0.00000
    167       7.1509      0.00000
    168       7.1681      0.00000
    169       7.2054      0.00000
    170       7.2872      0.00000
    171       7.3658      0.00000
    172       7.3970      0.00000
    173       7.4156      0.00000
    174       7.4873      0.00000
    175       7.5527      0.00000
    176       7.8649      0.00000
    177       8.1805      0.00000
    178       8.2567      0.00000
    179       8.3318      0.00000
    180       8.3704      0.00000
    181       8.3998      0.00000
    182       8.4582      0.00000
    183       8.6057      0.00000
    184       8.6687      0.00000
    185       8.7687      0.00000
    186       8.9409      0.00000
    187       9.1411      0.00000
    188       9.3437      0.00000
    189       9.4906      0.00000
    190       9.5574      0.00000
    191       9.5749      0.00000
    192       9.9237      0.00000
    193       9.9417      0.00000
    194      10.0023      0.00000
    195      10.0529      0.00000
    196      10.0779      0.00000
    197      10.1497      0.00000
    198      10.2600      0.00000
    199      10.4173      0.00000
    200      10.5893      0.00000
    201      10.6235      0.00000
    202      10.6413      0.00000
    203      10.6930      0.00000
    204      10.7247      0.00000
    205      10.8216      0.00000

 k-point    11 :      -0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8922      1.00000
      4     -53.8916      1.00000
      5     -53.8908      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1944      1.00000
     10     -30.1863      1.00000
     11     -30.1549      1.00000
     12     -30.1110      1.00000
     13     -30.1067      1.00000
     14     -30.1038      1.00000
     15     -30.0986      1.00000
     16     -30.0911      1.00000
     17     -30.0833      1.00000
     18     -30.0785      1.00000
     19     -30.0771      1.00000
     20     -30.0709      1.00000
     21     -30.0640      1.00000
     22     -30.0628      1.00000
     23     -30.0554      1.00000
     24     -30.0461      1.00000
     25     -29.9987      1.00000
     26     -29.9730      1.00000
     27     -29.8500      1.00000
     28     -29.8475      1.00000
     29     -29.8346      1.00000
     30     -28.8338      1.00000
     31     -27.9044      1.00000
     32     -27.8091      1.00000
     33     -21.5581      1.00000
     34     -21.5178      1.00000
     35     -21.5111      1.00000
     36     -21.4827      1.00000
     37     -21.4753      1.00000
     38     -21.4448      1.00000
     39     -21.4306      1.00000
     40     -21.3956      1.00000
     41     -13.3315      1.00000
     42     -13.2848      1.00000
     43     -13.2610      1.00000
     44     -13.2035      1.00000
     45     -13.1148      1.00000
     46     -13.0823      1.00000
     47     -13.0128      1.00000
     48     -12.8351      1.00000
     49     -12.8182      1.00000
     50     -12.6791      1.00000
     51     -12.6326      1.00000
     52     -12.6233      1.00000
     53     -12.6136      1.00000
     54     -12.6084      1.00000
     55     -12.5849      1.00000
     56     -12.5767      1.00000
     57     -12.5481      1.00000
     58     -12.5426      1.00000
     59     -12.5213      1.00000
     60     -12.5193      1.00000
     61     -12.5025      1.00000
     62     -12.4902      1.00000
     63      -7.1249      1.00000
     64      -7.1017      1.00000
     65      -6.9706      1.00000
     66      -6.9420      1.00000
     67      -6.8960      1.00000
     68      -6.8915      1.00000
     69      -6.8677      1.00000
     70      -6.8564      1.00000
     71      -6.8362      1.00000
     72      -6.8125      1.00000
     73      -6.7987      1.00000
     74      -6.7867      1.00000
     75      -6.7642      1.00000
     76      -6.7560      1.00000
     77      -6.7259      1.00000
     78      -6.7076      1.00000
     79      -6.6677      1.00000
     80      -6.5792      1.00000
     81      -6.5210      1.00000
     82      -6.4883      1.00000
     83      -6.4666      1.00000
     84      -6.4423      1.00000
     85      -6.4326      1.00000
     86      -6.4100      1.00000
     87      -0.4998      1.00000
     88      -0.3897      1.00000
     89      -0.3190      1.00000
     90      -0.2748      1.00000
     91      -0.1493      1.00000
     92      -0.0605      1.00000
     93      -0.0238      1.00000
     94       0.1980      1.00000
     95       0.2285      1.00000
     96       0.2610      1.00000
     97       0.2829      1.00000
     98       0.2977      1.00000
     99       0.3299      1.00000
    100       0.3675      1.00000
    101       0.3975      1.00000
    102       0.4265      1.00000
    103       0.5458      1.00000
    104       0.5873      1.00000
    105       0.6162      1.00000
    106       0.6668      1.00000
    107       0.7841      1.00000
    108       0.7865      1.00000
    109       0.8199      1.00000
    110       0.8600      1.00000
    111       0.8782      1.00000
    112       0.8980      1.00000
    113       0.9284      1.00000
    114       0.9916      1.00000
    115       1.0573      1.00000
    116       1.0927      1.00000
    117       1.1361      1.00000
    118       1.1635      1.00000
    119       1.2350      1.00000
    120       1.2540      1.00000
    121       1.3127      1.00000
    122       1.3257      1.00000
    123       1.3922      1.00000
    124       1.4123      1.00000
    125       1.4265      1.00000
    126       1.4836      1.00000
    127       1.5742      1.00000
    128       1.6727      1.00000
    129       1.7115      1.00000
    130       1.8323      1.00000
    131       1.9466      1.00000
    132       2.0299      1.00000
    133       2.2007      1.00000
    134       2.3825      1.00000
    135       2.4558      1.00000
    136       2.5252      1.00000
    137       2.5646      1.00000
    138       2.5769      1.00000
    139       2.6060      1.00000
    140       2.6117      1.00000
    141       2.6465      1.00000
    142       2.6507      1.00000
    143       2.7053      1.00000
    144       2.7271      1.00000
    145       2.7429      1.00000
    146       2.7725      1.00000
    147       2.7916      1.00000
    148       2.8330      1.00000
    149       2.9569      1.00000
    150       2.9991      1.00000
    151       3.0367      1.00000
    152       3.1226      1.00000
    153       3.1384      1.00000
    154       6.4139      0.00000
    155       6.4455      0.00000
    156       6.4707      0.00000
    157       6.5093      0.00000
    158       6.5916      0.00000
    159       6.6348      0.00000
    160       6.8494      0.00000
    161       6.9886      0.00000
    162       7.0013      0.00000
    163       7.0357      0.00000
    164       7.0507      0.00000
    165       7.0604      0.00000
    166       7.1207      0.00000
    167       7.1509      0.00000
    168       7.1681      0.00000
    169       7.2054      0.00000
    170       7.2872      0.00000
    171       7.3658      0.00000
    172       7.3970      0.00000
    173       7.4156      0.00000
    174       7.4873      0.00000
    175       7.5527      0.00000
    176       7.8649      0.00000
    177       8.1805      0.00000
    178       8.2567      0.00000
    179       8.3318      0.00000
    180       8.3704      0.00000
    181       8.3998      0.00000
    182       8.4582      0.00000
    183       8.6057      0.00000
    184       8.6687      0.00000
    185       8.7687      0.00000
    186       8.9409      0.00000
    187       9.1411      0.00000
    188       9.3437      0.00000
    189       9.4906      0.00000
    190       9.5574      0.00000
    191       9.5749      0.00000
    192       9.9237      0.00000
    193       9.9417      0.00000
    194      10.0023      0.00000
    195      10.0529      0.00000
    196      10.0779      0.00000
    197      10.1497      0.00000
    198      10.2600      0.00000
    199      10.4173      0.00000
    200      10.5892      0.00000
    201      10.6200      0.00000
    202      10.6410      0.00000
    203      10.6926      0.00000
    204      10.7233      0.00000
    205      10.8022      0.00000

 k-point    12 :      -0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8922      1.00000
      4     -53.8916      1.00000
      5     -53.8908      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1945      1.00000
     10     -30.1863      1.00000
     11     -30.1583      1.00000
     12     -30.1110      1.00000
     13     -30.1067      1.00000
     14     -30.1064      1.00000
     15     -30.0986      1.00000
     16     -30.0911      1.00000
     17     -30.0833      1.00000
     18     -30.0785      1.00000
     19     -30.0770      1.00000
     20     -30.0674      1.00000
     21     -30.0641      1.00000
     22     -30.0640      1.00000
     23     -30.0556      1.00000
     24     -30.0461      1.00000
     25     -29.9959      1.00000
     26     -29.9730      1.00000
     27     -29.8500      1.00000
     28     -29.8461      1.00000
     29     -29.8346      1.00000
     30     -28.8334      1.00000
     31     -27.9044      1.00000
     32     -27.8091      1.00000
     33     -21.5762      1.00000
     34     -21.5269      1.00000
     35     -21.4994      1.00000
     36     -21.4990      1.00000
     37     -21.4591      1.00000
     38     -21.4456      1.00000
     39     -21.4280      1.00000
     40     -21.3802      1.00000
     41     -13.3897      1.00000
     42     -13.3556      1.00000
     43     -13.2950      1.00000
     44     -13.2488      1.00000
     45     -13.1954      1.00000
     46     -13.0683      1.00000
     47     -12.9595      1.00000
     48     -12.8278      1.00000
     49     -12.7377      1.00000
     50     -12.6383      1.00000
     51     -12.6241      1.00000
     52     -12.6126      1.00000
     53     -12.6024      1.00000
     54     -12.5971      1.00000
     55     -12.5820      1.00000
     56     -12.5530      1.00000
     57     -12.5393      1.00000
     58     -12.5315      1.00000
     59     -12.5285      1.00000
     60     -12.5114      1.00000
     61     -12.4836      1.00000
     62     -12.4743      1.00000
     63      -7.1763      1.00000
     64      -7.1673      1.00000
     65      -7.0311      1.00000
     66      -6.9787      1.00000
     67      -6.9368      1.00000
     68      -6.8626      1.00000
     69      -6.8616      1.00000
     70      -6.8276      1.00000
     71      -6.7920      1.00000
     72      -6.7706      1.00000
     73      -6.7483      1.00000
     74      -6.7229      1.00000
     75      -6.6883      1.00000
     76      -6.6842      1.00000
     77      -6.6217      1.00000
     78      -6.6192      1.00000
     79      -6.6046      1.00000
     80      -6.5965      1.00000
     81      -6.5663      1.00000
     82      -6.5391      1.00000
     83      -6.5152      1.00000
     84      -6.5074      1.00000
     85      -6.5049      1.00000
     86      -6.4888      1.00000
     87      -0.7146      1.00000
     88      -0.6206      1.00000
     89      -0.5247      1.00000
     90      -0.4452      1.00000
     91      -0.2221      1.00000
     92      -0.0575      1.00000
     93       0.0464      1.00000
     94       0.0950      1.00000
     95       0.1309      1.00000
     96       0.1635      1.00000
     97       0.2090      1.00000
     98       0.2584      1.00000
     99       0.2692      1.00000
    100       0.2852      1.00000
    101       0.3480      1.00000
    102       0.5152      1.00000
    103       0.5463      1.00000
    104       0.5957      1.00000
    105       0.6382      1.00000
    106       0.6859      1.00000
    107       0.7401      1.00000
    108       0.7717      1.00000
    109       0.7873      1.00000
    110       0.8912      1.00000
    111       0.8998      1.00000
    112       0.9365      1.00000
    113       0.9803      1.00000
    114       1.0362      1.00000
    115       1.1148      1.00000
    116       1.1494      1.00000
    117       1.1606      1.00000
    118       1.2075      1.00000
    119       1.2508      1.00000
    120       1.2912      1.00000
    121       1.2976      1.00000
    122       1.3800      1.00000
    123       1.4915      1.00000
    124       1.5037      1.00000
    125       1.6277      1.00000
    126       1.7200      1.00000
    127       1.8633      1.00000
    128       1.8942      1.00000
    129       1.9749      1.00000
    130       2.0133      1.00000
    131       2.0455      1.00000
    132       2.2009      1.00000
    133       2.2600      1.00000
    134       2.2874      1.00000
    135       2.3240      1.00000
    136       2.3959      1.00000
    137       2.4280      1.00000
    138       2.4911      1.00000
    139       2.5312      1.00000
    140       2.5449      1.00000
    141       2.6018      1.00000
    142       2.6140      1.00000
    143       2.6484      1.00000
    144       2.6735      1.00000
    145       2.7277      1.00000
    146       2.8290      1.00000
    147       2.8661      1.00000
    148       2.9204      1.00000
    149       2.9713      1.00000
    150       3.0330      1.00000
    151       3.0447      1.00000
    152       3.1672      1.00000
    153       3.2328      1.00000
    154       6.1640      0.00022
    155       6.2275      0.00000
    156       6.3845      0.00000
    157       6.4133      0.00000
    158       6.4787      0.00000
    159       6.5368      0.00000
    160       6.8968      0.00000
    161       6.8991      0.00000
    162       6.9489      0.00000
    163       6.9578      0.00000
    164       7.0277      0.00000
    165       7.0645      0.00000
    166       7.0713      0.00000
    167       7.1431      0.00000
    168       7.3491      0.00000
    169       7.4093      0.00000
    170       7.4272      0.00000
    171       7.4498      0.00000
    172       7.6106      0.00000
    173       7.6457      0.00000
    174       7.6669      0.00000
    175       7.7065      0.00000
    176       7.7156      0.00000
    177       7.8041      0.00000
    178       7.9565      0.00000
    179       8.0842      0.00000
    180       8.3280      0.00000
    181       8.3734      0.00000
    182       8.4289      0.00000
    183       8.4547      0.00000
    184       8.5140      0.00000
    185       8.5458      0.00000
    186       8.8187      0.00000
    187       9.0419      0.00000
    188       9.0745      0.00000
    189       9.1914      0.00000
    190       9.4093      0.00000
    191       9.5812      0.00000
    192       9.6746      0.00000
    193       9.9076      0.00000
    194       9.9838      0.00000
    195      10.0420      0.00000
    196      10.1777      0.00000
    197      10.2802      0.00000
    198      10.3899      0.00000
    199      10.4343      0.00000
    200      10.4535      0.00000
    201      10.5086      0.00000
    202      10.6811      0.00000
    203      10.7236      0.00000
    204      10.7884      0.00000
    205      10.9097      0.00000

 k-point    13 :       0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8922      1.00000
      4     -53.8916      1.00000
      5     -53.8908      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1944      1.00000
     10     -30.1863      1.00000
     11     -30.1549      1.00000
     12     -30.1110      1.00000
     13     -30.1067      1.00000
     14     -30.1038      1.00000
     15     -30.0986      1.00000
     16     -30.0911      1.00000
     17     -30.0833      1.00000
     18     -30.0785      1.00000
     19     -30.0770      1.00000
     20     -30.0709      1.00000
     21     -30.0640      1.00000
     22     -30.0628      1.00000
     23     -30.0554      1.00000
     24     -30.0461      1.00000
     25     -29.9987      1.00000
     26     -29.9730      1.00000
     27     -29.8500      1.00000
     28     -29.8475      1.00000
     29     -29.8346      1.00000
     30     -28.8338      1.00000
     31     -27.9044      1.00000
     32     -27.8091      1.00000
     33     -21.5581      1.00000
     34     -21.5178      1.00000
     35     -21.5111      1.00000
     36     -21.4827      1.00000
     37     -21.4753      1.00000
     38     -21.4448      1.00000
     39     -21.4306      1.00000
     40     -21.3956      1.00000
     41     -13.3360      1.00000
     42     -13.2886      1.00000
     43     -13.2378      1.00000
     44     -13.2093      1.00000
     45     -13.1473      1.00000
     46     -13.0628      1.00000
     47     -12.9962      1.00000
     48     -12.8759      1.00000
     49     -12.7880      1.00000
     50     -12.6825      1.00000
     51     -12.6311      1.00000
     52     -12.6215      1.00000
     53     -12.6163      1.00000
     54     -12.6061      1.00000
     55     -12.5853      1.00000
     56     -12.5764      1.00000
     57     -12.5488      1.00000
     58     -12.5416      1.00000
     59     -12.5266      1.00000
     60     -12.5166      1.00000
     61     -12.5037      1.00000
     62     -12.4884      1.00000
     63      -7.1243      1.00000
     64      -7.1073      1.00000
     65      -6.9775      1.00000
     66      -6.9328      1.00000
     67      -6.9028      1.00000
     68      -6.8820      1.00000
     69      -6.8763      1.00000
     70      -6.8581      1.00000
     71      -6.8199      1.00000
     72      -6.8124      1.00000
     73      -6.7922      1.00000
     74      -6.7898      1.00000
     75      -6.7659      1.00000
     76      -6.7544      1.00000
     77      -6.7300      1.00000
     78      -6.7056      1.00000
     79      -6.6803      1.00000
     80      -6.5761      1.00000
     81      -6.5178      1.00000
     82      -6.4931      1.00000
     83      -6.4639      1.00000
     84      -6.4454      1.00000
     85      -6.4302      1.00000
     86      -6.4079      1.00000
     87      -0.4868      1.00000
     88      -0.4075      1.00000
     89      -0.3165      1.00000
     90      -0.2429      1.00000
     91      -0.1894      1.00000
     92      -0.0824      1.00000
     93       0.0298      1.00000
     94       0.1888      1.00000
     95       0.2299      1.00000
     96       0.2586      1.00000
     97       0.2706      1.00000
     98       0.2876      1.00000
     99       0.3448      1.00000
    100       0.3621      1.00000
    101       0.4053      1.00000
    102       0.4411      1.00000
    103       0.5374      1.00000
    104       0.5817      1.00000
    105       0.6102      1.00000
    106       0.6700      1.00000
    107       0.7753      1.00000
    108       0.7837      1.00000
    109       0.8143      1.00000
    110       0.8306      1.00000
    111       0.8704      1.00000
    112       0.8843      1.00000
    113       0.9470      1.00000
    114       0.9813      1.00000
    115       1.0324      1.00000
    116       1.1018      1.00000
    117       1.1549      1.00000
    118       1.1732      1.00000
    119       1.2505      1.00000
    120       1.2612      1.00000
    121       1.2947      1.00000
    122       1.3259      1.00000
    123       1.3734      1.00000
    124       1.4056      1.00000
    125       1.4653      1.00000
    126       1.4728      1.00000
    127       1.6132      1.00000
    128       1.6800      1.00000
    129       1.7116      1.00000
    130       1.8305      1.00000
    131       1.9352      1.00000
    132       2.0436      1.00000
    133       2.2654      1.00000
    134       2.3889      1.00000
    135       2.4500      1.00000
    136       2.4892      1.00000
    137       2.5676      1.00000
    138       2.5860      1.00000
    139       2.6057      1.00000
    140       2.6102      1.00000
    141       2.6394      1.00000
    142       2.6537      1.00000
    143       2.7108      1.00000
    144       2.7155      1.00000
    145       2.7448      1.00000
    146       2.7525      1.00000
    147       2.7934      1.00000
    148       2.8375      1.00000
    149       2.9267      1.00000
    150       2.9981      1.00000
    151       3.0428      1.00000
    152       3.1109      1.00000
    153       3.1376      1.00000
    154       6.4006      0.00000
    155       6.4599      0.00000
    156       6.4706      0.00000
    157       6.5144      0.00000
    158       6.5959      0.00000
    159       6.6770      0.00000
    160       6.8839      0.00000
    161       6.9502      0.00000
    162       6.9984      0.00000
    163       7.0067      0.00000
    164       7.0246      0.00000
    165       7.0664      0.00000
    166       7.0901      0.00000
    167       7.1245      0.00000
    168       7.1615      0.00000
    169       7.1888      0.00000
    170       7.3518      0.00000
    171       7.3720      0.00000
    172       7.4065      0.00000
    173       7.4247      0.00000
    174       7.4869      0.00000
    175       7.5806      0.00000
    176       7.8466      0.00000
    177       8.1781      0.00000
    178       8.2733      0.00000
    179       8.3581      0.00000
    180       8.3860      0.00000
    181       8.4170      0.00000
    182       8.4377      0.00000
    183       8.5514      0.00000
    184       8.6530      0.00000
    185       8.7820      0.00000
    186       8.9446      0.00000
    187       9.1381      0.00000
    188       9.3575      0.00000
    189       9.4846      0.00000
    190       9.5150      0.00000
    191       9.6094      0.00000
    192       9.8679      0.00000
    193       9.9404      0.00000
    194       9.9803      0.00000
    195      10.0298      0.00000
    196      10.0776      0.00000
    197      10.1734      0.00000
    198      10.3631      0.00000
    199      10.4353      0.00000
    200      10.4940      0.00000
    201      10.5988      0.00000
    202      10.6382      0.00000
    203      10.7205      0.00000
    204      10.7668      0.00000
    205      10.8089      0.00000

 k-point    14 :      -0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0048      1.00000
      2     -53.9251      1.00000
      3     -53.8922      1.00000
      4     -53.8916      1.00000
      5     -53.8908      1.00000
      6     -53.8121      1.00000
      7     -53.6246      1.00000
      8     -51.9161      1.00000
      9     -30.1944      1.00000
     10     -30.1863      1.00000
     11     -30.1549      1.00000
     12     -30.1110      1.00000
     13     -30.1067      1.00000
     14     -30.1038      1.00000
     15     -30.0986      1.00000
     16     -30.0911      1.00000
     17     -30.0833      1.00000
     18     -30.0785      1.00000
     19     -30.0770      1.00000
     20     -30.0709      1.00000
     21     -30.0640      1.00000
     22     -30.0628      1.00000
     23     -30.0554      1.00000
     24     -30.0461      1.00000
     25     -29.9987      1.00000
     26     -29.9730      1.00000
     27     -29.8500      1.00000
     28     -29.8475      1.00000
     29     -29.8346      1.00000
     30     -28.8338      1.00000
     31     -27.9044      1.00000
     32     -27.8091      1.00000
     33     -21.5581      1.00000
     34     -21.5178      1.00000
     35     -21.5111      1.00000
     36     -21.4827      1.00000
     37     -21.4753      1.00000
     38     -21.4448      1.00000
     39     -21.4306      1.00000
     40     -21.3956      1.00000
     41     -13.3360      1.00000
     42     -13.2886      1.00000
     43     -13.2378      1.00000
     44     -13.2093      1.00000
     45     -13.1473      1.00000
     46     -13.0628      1.00000
     47     -12.9962      1.00000
     48     -12.8759      1.00000
     49     -12.7880      1.00000
     50     -12.6825      1.00000
     51     -12.6311      1.00000
     52     -12.6215      1.00000
     53     -12.6163      1.00000
     54     -12.6061      1.00000
     55     -12.5853      1.00000
     56     -12.5764      1.00000
     57     -12.5488      1.00000
     58     -12.5416      1.00000
     59     -12.5266      1.00000
     60     -12.5166      1.00000
     61     -12.5037      1.00000
     62     -12.4884      1.00000
     63      -7.1243      1.00000
     64      -7.1073      1.00000
     65      -6.9775      1.00000
     66      -6.9328      1.00000
     67      -6.9028      1.00000
     68      -6.8820      1.00000
     69      -6.8763      1.00000
     70      -6.8581      1.00000
     71      -6.8199      1.00000
     72      -6.8124      1.00000
     73      -6.7922      1.00000
     74      -6.7898      1.00000
     75      -6.7659      1.00000
     76      -6.7544      1.00000
     77      -6.7300      1.00000
     78      -6.7056      1.00000
     79      -6.6803      1.00000
     80      -6.5761      1.00000
     81      -6.5178      1.00000
     82      -6.4931      1.00000
     83      -6.4639      1.00000
     84      -6.4454      1.00000
     85      -6.4302      1.00000
     86      -6.4079      1.00000
     87      -0.4868      1.00000
     88      -0.4075      1.00000
     89      -0.3165      1.00000
     90      -0.2429      1.00000
     91      -0.1894      1.00000
     92      -0.0824      1.00000
     93       0.0298      1.00000
     94       0.1888      1.00000
     95       0.2299      1.00000
     96       0.2586      1.00000
     97       0.2706      1.00000
     98       0.2876      1.00000
     99       0.3448      1.00000
    100       0.3621      1.00000
    101       0.4053      1.00000
    102       0.4411      1.00000
    103       0.5374      1.00000
    104       0.5817      1.00000
    105       0.6102      1.00000
    106       0.6700      1.00000
    107       0.7753      1.00000
    108       0.7837      1.00000
    109       0.8143      1.00000
    110       0.8306      1.00000
    111       0.8704      1.00000
    112       0.8843      1.00000
    113       0.9470      1.00000
    114       0.9813      1.00000
    115       1.0324      1.00000
    116       1.1018      1.00000
    117       1.1549      1.00000
    118       1.1732      1.00000
    119       1.2505      1.00000
    120       1.2612      1.00000
    121       1.2947      1.00000
    122       1.3259      1.00000
    123       1.3734      1.00000
    124       1.4056      1.00000
    125       1.4653      1.00000
    126       1.4728      1.00000
    127       1.6132      1.00000
    128       1.6800      1.00000
    129       1.7116      1.00000
    130       1.8305      1.00000
    131       1.9352      1.00000
    132       2.0436      1.00000
    133       2.2654      1.00000
    134       2.3889      1.00000
    135       2.4500      1.00000
    136       2.4892      1.00000
    137       2.5676      1.00000
    138       2.5860      1.00000
    139       2.6057      1.00000
    140       2.6102      1.00000
    141       2.6394      1.00000
    142       2.6537      1.00000
    143       2.7108      1.00000
    144       2.7155      1.00000
    145       2.7448      1.00000
    146       2.7525      1.00000
    147       2.7934      1.00000
    148       2.8375      1.00000
    149       2.9267      1.00000
    150       2.9981      1.00000
    151       3.0428      1.00000
    152       3.1109      1.00000
    153       3.1376      1.00000
    154       6.4006      0.00000
    155       6.4599      0.00000
    156       6.4706      0.00000
    157       6.5144      0.00000
    158       6.5959      0.00000
    159       6.6770      0.00000
    160       6.8839      0.00000
    161       6.9502      0.00000
    162       6.9984      0.00000
    163       7.0067      0.00000
    164       7.0246      0.00000
    165       7.0664      0.00000
    166       7.0901      0.00000
    167       7.1245      0.00000
    168       7.1615      0.00000
    169       7.1888      0.00000
    170       7.3518      0.00000
    171       7.3720      0.00000
    172       7.4065      0.00000
    173       7.4247      0.00000
    174       7.4869      0.00000
    175       7.5806      0.00000
    176       7.8466      0.00000
    177       8.1781      0.00000
    178       8.2733      0.00000
    179       8.3581      0.00000
    180       8.3860      0.00000
    181       8.4170      0.00000
    182       8.4377      0.00000
    183       8.5514      0.00000
    184       8.6530      0.00000
    185       8.7820      0.00000
    186       8.9446      0.00000
    187       9.1381      0.00000
    188       9.3575      0.00000
    189       9.4846      0.00000
    190       9.5150      0.00000
    191       9.6094      0.00000
    192       9.8679      0.00000
    193       9.9404      0.00000
    194       9.9803      0.00000
    195      10.0298      0.00000
    196      10.0776      0.00000
    197      10.1734      0.00000
    198      10.3631      0.00000
    199      10.4353      0.00000
    200      10.4940      0.00000
    201      10.5989      0.00000
    202      10.6381      0.00000
    203      10.7207      0.00000
    204      10.7668      0.00000
    205      10.8220      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  1.064  -4.904   0.002   0.002  -0.004  -0.000  -0.000  -0.000
 -4.904   0.596  -0.001  -0.001   0.003   0.001   0.000  -0.001
  0.002  -0.001  -7.716  -0.000  -0.000   4.425  -0.000  -0.001
  0.002  -0.001  -0.000  -7.716  -0.000  -0.000   4.425  -0.000
 -0.004   0.003  -0.000  -0.000  -7.716  -0.001  -0.000   4.425
 -0.000   0.001   4.425  -0.000  -0.001   6.812   0.000   0.001
 -0.000   0.000  -0.000   4.425  -0.000   0.000   6.812   0.000
 -0.000  -0.001  -0.001  -0.000   4.425   0.001   0.000   6.812
 -0.001   0.000  -0.001   0.000   0.001  -0.001   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   0.001   0.001  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001   0.000  -0.001   0.000
  0.000  -0.000  -0.001   0.000  -0.001  -0.000  -0.000  -0.000
 -0.001   0.001  -0.002   0.000   0.001  -0.001   0.000   0.000
 -0.000   0.000   0.001   0.001   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000   0.000
 -0.001   0.000   0.000  -0.002   0.001   0.000  -0.001   0.000
  0.000  -0.000  -0.001   0.000  -0.002  -0.000  -0.000  -0.001
 pseudopotential strength for first ion, spin component:           2
  1.064  -4.904   0.002   0.002  -0.004  -0.000  -0.000  -0.000
 -4.904   0.596  -0.001  -0.001   0.003   0.001   0.000  -0.001
  0.002  -0.001  -7.716  -0.000  -0.000   4.425  -0.000  -0.001
  0.002  -0.001  -0.000  -7.716  -0.000  -0.000   4.425  -0.000
 -0.004   0.003  -0.000  -0.000  -7.716  -0.001  -0.000   4.425
 -0.000   0.001   4.425  -0.000  -0.001   6.812   0.000   0.001
 -0.000   0.000  -0.000   4.425  -0.000   0.000   6.813   0.000
 -0.000  -0.001  -0.001  -0.000   4.425   0.001   0.000   6.812
 -0.000   0.000  -0.001   0.000   0.001  -0.001   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   0.001   0.001  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.001   0.001   0.000  -0.001   0.000
  0.000  -0.000  -0.001   0.000  -0.001  -0.000  -0.000  -0.000
 -0.001   0.001  -0.002   0.000   0.001  -0.001   0.000   0.000
 -0.000   0.000   0.001   0.001   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000   0.000
 -0.001   0.000   0.000  -0.002   0.001   0.000  -0.001   0.000
  0.000  -0.000  -0.001   0.000  -0.002  -0.000  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.004  -0.004   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000
 -0.004   0.391   0.010   0.008  -0.019  -0.003  -0.002   0.005  -0.002  -0.009  -0.012  -0.003   0.015   0.002   0.005   0.006
  0.000   0.010   2.019  -0.000   0.000  -0.009   0.000  -0.000  -0.025   0.014  -0.002  -0.000  -0.013   0.010  -0.006   0.001
  0.000   0.008  -0.000   2.019   0.000   0.000  -0.009  -0.000  -0.001   0.017   0.010  -0.027  -0.004   0.000  -0.007  -0.004
 -0.000  -0.019   0.000   0.000   2.020  -0.000  -0.000  -0.009   0.009  -0.001   0.009   0.006  -0.018  -0.003   0.001  -0.003
  0.000  -0.003  -0.009   0.000  -0.000   0.010  -0.000   0.000   0.010  -0.007  -0.000   0.001   0.005  -0.005   0.004   0.000
  0.000  -0.002   0.000  -0.009  -0.000  -0.000   0.010  -0.000   0.002  -0.008  -0.003   0.011   0.002  -0.001   0.004   0.002
 -0.001   0.005  -0.000  -0.000  -0.009   0.000  -0.000   0.010  -0.004   0.002  -0.003  -0.003   0.006   0.002  -0.001   0.002
 -0.001  -0.002  -0.025  -0.001   0.009   0.010   0.002  -0.004   2.728  -0.002   0.018  -0.033  -0.001  -1.438   0.001  -0.012
 -0.000  -0.009   0.014   0.017  -0.001  -0.007  -0.008   0.002  -0.002   2.516   0.007  -0.005  -0.011   0.001  -1.323  -0.003
 -0.000  -0.012  -0.002   0.010   0.009  -0.000  -0.003  -0.003   0.018   0.007   1.686  -0.010   0.047  -0.012  -0.003  -0.884
 -0.001  -0.003  -0.000  -0.027   0.006   0.001   0.011  -0.003  -0.033  -0.005  -0.010   2.700  -0.021   0.018   0.002   0.006
  0.000   0.015  -0.013  -0.004  -0.018   0.005   0.002   0.006  -0.001  -0.011   0.047  -0.021   1.615   0.001   0.005  -0.024
 -0.000   0.002   0.010   0.000  -0.003  -0.005  -0.001   0.002  -1.438   0.001  -0.012   0.018   0.001   0.760  -0.000   0.008
  0.000   0.005  -0.006  -0.007   0.001   0.004   0.004  -0.001   0.001  -1.323  -0.003   0.002   0.005  -0.000   0.698   0.002
  0.000   0.006   0.001  -0.004  -0.003   0.000   0.002   0.002  -0.012  -0.003  -0.884   0.006  -0.024   0.008   0.002   0.464
 -0.000   0.002   0.000   0.011  -0.002  -0.001  -0.005   0.001   0.018   0.002   0.006  -1.423   0.013  -0.010  -0.001  -0.004
 -0.000  -0.008   0.006   0.002   0.007  -0.003  -0.001  -0.003   0.001   0.005  -0.024   0.013  -0.847  -0.000  -0.003   0.013
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -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   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -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   0.000   0.000  -0.000  -0.000   0.005  -0.000  -0.002  -0.000   0.001  -0.002   0.000   0.001
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.017   0.004  -0.000  -0.007   0.000  -0.008  -0.002
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.002   0.004  -0.002  -0.001  -0.001   0.001  -0.002   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.007   0.002   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.007  -0.001   0.002  -0.002  -0.001   0.003   0.000
 -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002   0.000   0.001   0.000  -0.001   0.001  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.008  -0.002   0.000   0.003  -0.000   0.004   0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001  -0.002   0.001   0.000   0.000  -0.000   0.001  -0.001
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003  -0.001   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.003   0.000  -0.001   0.001   0.000  -0.001  -0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.005   5.642   0.303   7.950
    2        2.006   5.639   0.315   7.961
    3        2.005   5.642   0.303   7.950
    4        2.005   5.641   0.308   7.955
    5        2.007   5.638   0.321   7.966
    6        2.006   5.639   0.315   7.961
    7        2.005   5.641   0.308   7.955
    8        2.007   5.638   0.321   7.966
    9        2.200   6.241   1.551   9.992
   10        2.199   6.239   1.551   9.989
   11        2.215   6.254   1.632  10.101
   12        2.200   6.241   1.561  10.002
   13        2.216   6.251   1.651  10.118
   14        2.200   6.242   1.562  10.004
   15        2.202   6.245   1.575  10.023
   16        2.179   6.179   1.771  10.130
   17        1.561   3.453   0.000   5.014
   18        1.561   3.453   0.000   5.013
   19        1.568   3.480   0.000   5.048
   20        1.562   3.467   0.000   5.028
   21        1.562   3.460   0.000   5.022
   22        1.563   3.468   0.000   5.031
   23        1.562   3.462   0.000   5.024
   24        1.562   3.460   0.000   5.022
   25        1.561   3.457   0.000   5.018
   26        1.561   3.453   0.000   5.014
   27        1.562   3.466   0.000   5.028
   28        1.567   3.479   0.000   5.046
   29        1.562   3.464   0.000   5.027
   30        1.561   3.459   0.000   5.020
   31        1.562   3.462   0.000   5.024
   32        1.562   3.460   0.000   5.022
   33        1.563   3.468   0.000   5.031
   34        1.562   3.462   0.000   5.024
   35        1.562   3.460   0.000   5.022
   36        1.563   3.465   0.000   5.027
   37        1.561   3.457   0.000   5.018
   38        1.562   3.464   0.000   5.026
   39        0.547   0.003   0.000   0.550
--------------------------------------------------
tot         68.577 171.197  15.349 255.123
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.001   0.001
    2        0.001   0.004   0.015   0.020
    3        0.000  -0.000   0.001   0.001
    4        0.000   0.000   0.003   0.003
    5        0.002   0.005   0.016   0.022
    6        0.001   0.004   0.015   0.020
    7        0.000   0.000   0.003   0.003
    8        0.002   0.005   0.016   0.022
    9        0.001   0.001   0.114   0.115
   10        0.000   0.000   0.038   0.039
   11        0.001   0.001   0.087   0.089
   12        0.001   0.001   0.073   0.074
   13        0.006   0.017   0.190   0.213
   14        0.000   0.001   0.061   0.062
   15        0.000   0.000   0.014   0.014
   16        0.019   0.023   0.935   0.978
   17       -0.000  -0.007   0.000  -0.008
   18       -0.000  -0.001   0.000  -0.001
   19        0.003  -0.005   0.000  -0.002
   20       -0.000  -0.002   0.000  -0.002
   21       -0.001  -0.020   0.000  -0.021
   22       -0.000  -0.002   0.000  -0.002
   23       -0.000  -0.006   0.000  -0.006
   24       -0.000  -0.003   0.000  -0.003
   25       -0.000  -0.007   0.000  -0.008
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.002   0.000  -0.002
   28       -0.001  -0.012   0.000  -0.012
   29       -0.000  -0.002   0.000  -0.002
   30        0.000   0.003   0.000   0.003
   31        0.001   0.005   0.000   0.005
   32       -0.001  -0.020   0.000  -0.021
   33       -0.000  -0.002   0.000  -0.002
   34       -0.000  -0.006   0.000  -0.006
   35       -0.000  -0.003   0.000  -0.003
   36       -0.000  -0.008   0.000  -0.008
   37        0.000   0.002   0.000   0.002
   38        0.000  -0.001   0.000  -0.001
   39       -0.005   0.001   0.000  -0.005
--------------------------------------------------
tot          0.029  -0.037   1.580   1.572
 
    CHARGE:  cpu time    0.5187: real time    0.5222
    FORLOC:  cpu time    0.0096: real time    0.0097
    FORNL :  cpu time    5.8440: real time    5.8741
    STRESS:  cpu time    8.0805: real time    8.1188
    FORCOR:  cpu time    0.0701: real time    0.0706
    FORHAR:  cpu time    0.0132: real time    0.0133
    MIXING:  cpu time    0.0027: real time    0.0027
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1879.94158  1879.94158  1879.94158
  Ewald   -6665.73893 -7148.97010 -7251.85068    -0.00108   -71.27797    -0.00330
  Hartree  2602.00654  2275.12745  2201.03602    -0.00114   -61.97860    -0.00210
  E(xc)   -1440.00877 -1440.45360 -1440.55746    -0.00002     0.00688    -0.00001
  Local   -1298.37086  -500.77243  -326.28605     0.00308   132.91108     0.00537
  n-local -1045.60063 -1045.40645 -1047.43411     0.00016    -0.07106    -0.00001
  augment   559.61901   562.81072   564.11183    -0.00047     0.08190    -0.00001
  Kinetic  5408.13274  5417.38900  5420.73399    -0.00059     0.29624     0.00003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01931    -0.33381    -0.30487    -0.00006    -0.03154    -0.00003
  in kB      -0.05750    -0.99380    -0.90765    -0.00018    -0.09391    -0.00008
  external pressure =       -0.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      538.16
      direct lattice vectors                 reciprocal lattice vectors
     8.086097941  0.000000246 -0.000020629     0.123669044 -0.000000004 -0.000000330
     0.000000247  8.151074287 -0.003054912    -0.000000004  0.122683232  0.000044941
     0.000021810 -0.002990989  8.165019233     0.000000312  0.000045901  0.122473703

  length of vectors
     8.086097941  8.151074860  8.165019781     0.123669044  0.122683240  0.122473711


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.370E+02 -.286E+02 -.228E+02   -.364E+02 0.284E+02 0.226E+02   -.640E+00 0.329E+00 0.263E+00   -.264E-04 0.110E-04 -.485E-04
   0.869E+02 -.719E+02 0.247E+02   -.863E+02 0.717E+02 -.243E+02   -.679E+00 0.271E+00 -.423E+00   0.565E-04 -.560E-05 0.706E-04
   -.370E+02 -.286E+02 -.228E+02   0.364E+02 0.284E+02 0.226E+02   0.640E+00 0.329E+00 0.263E+00   0.157E-04 -.559E-05 -.802E-04
   0.786E+02 0.303E+02 -.594E+02   -.780E+02 -.298E+02 0.592E+02   -.690E+00 -.488E+00 0.241E+00   -.310E-04 0.656E-05 -.805E-04
   0.128E+03 0.743E+02 0.618E+02   -.127E+03 -.739E+02 -.615E+02   -.682E+00 -.420E+00 -.392E+00   0.294E-04 0.171E-04 0.896E-04
   -.869E+02 -.719E+02 0.247E+02   0.863E+02 0.717E+02 -.243E+02   0.679E+00 0.271E+00 -.423E+00   -.694E-04 -.272E-04 0.103E-03
   -.786E+02 0.303E+02 -.594E+02   0.780E+02 -.298E+02 0.592E+02   0.690E+00 -.488E+00 0.241E+00   0.390E-04 0.473E-05 -.944E-04
   -.128E+03 0.743E+02 0.618E+02   0.127E+03 -.739E+02 -.615E+02   0.682E+00 -.420E+00 -.392E+00   -.193E-04 0.131E-04 0.101E-03
   0.414E-02 -.307E+01 -.270E+01   -.401E-02 0.338E+01 0.305E+01   -.991E-04 -.313E+00 -.360E+00   -.357E-04 -.186E-03 0.924E-04
   -.311E-02 0.143E+02 0.158E+02   0.315E-02 -.143E+02 -.158E+02   -.165E-04 0.116E-02 0.191E-01   -.307E-04 0.758E-04 0.249E-04
   -.250E-02 0.204E+03 -.112E+02   0.254E-02 -.201E+03 0.116E+02   -.599E-04 -.317E+01 -.328E+00   0.292E-04 0.120E-04 -.387E-04
   0.311E-02 -.915E+01 0.325E+01   -.303E-02 0.915E+01 -.363E+01   -.765E-04 0.910E-03 0.364E+00   0.548E-05 -.557E-04 -.926E-04
   -.449E-03 -.111E+02 0.231E+03   0.573E-03 0.113E+02 -.228E+03   -.113E-03 -.235E+00 -.350E+01   -.633E-05 -.895E-04 0.390E-04
   0.231E-02 0.560E+01 -.106E+02   -.224E-02 -.584E+01 0.106E+02   -.420E-04 0.218E+00 0.291E-01   -.276E-04 0.183E-03 0.137E-03
   0.545E-03 0.886E+01 0.108E+02   -.565E-03 -.880E+01 -.107E+02   0.358E-06 -.585E-01 -.112E+00   0.298E-04 0.579E-04 -.142E-03
   -.362E-02 -.184E+03 -.222E+03   0.370E-02 0.182E+03 0.219E+03   -.120E-03 0.158E+01 0.259E+01   0.560E-04 -.102E-03 -.636E-04
   0.809E-03 -.431E+01 -.110E+02   -.795E-03 0.431E+01 0.110E+02   -.235E-05 -.284E-02 -.539E-01   -.448E-05 -.451E-04 0.281E-04
   -.158E-02 0.419E+02 -.285E+02   0.164E-02 -.424E+02 0.284E+02   -.535E-04 0.454E+00 0.936E-01   -.376E-06 0.370E-04 -.193E-03
   -.129E-02 -.309E+02 -.842E+02   0.130E-02 0.309E+02 0.891E+02   -.371E-05 0.159E-01 -.484E+01   0.499E-05 -.169E-04 -.219E-03
   0.379E-03 0.416E+01 -.109E+02   -.364E-03 -.412E+01 0.110E+02   -.841E-05 -.412E-01 -.971E-01   -.240E-06 0.446E-04 -.331E-04
   0.614E+02 -.329E+02 -.411E+02   -.607E+02 0.330E+02 0.413E+02   -.744E+00 -.880E-01 -.203E+00   0.216E-03 -.924E-04 0.198E-04
   0.203E+02 0.488E+01 0.529E+01   -.203E+02 -.481E+01 -.521E+01   -.462E-02 -.648E-01 -.814E-01   -.256E-03 0.392E-04 -.309E-04
   0.323E+02 0.437E+02 -.615E+01   -.316E+02 -.442E+02 0.616E+01   -.697E+00 0.576E+00 -.994E-02   -.885E-04 0.425E-04 0.211E-04
   0.358E+02 -.582E+01 0.507E+02   -.350E+02 0.584E+01 -.513E+02   -.861E+00 -.280E-01 0.653E+00   -.386E-04 -.431E-04 -.347E-04
   0.695E-03 -.147E+02 -.439E+01   -.665E-03 0.149E+02 0.437E+01   -.849E-05 -.217E+00 0.189E-01   -.136E-04 0.178E-03 0.434E-04
   -.116E-02 -.332E+02 0.498E+02   0.120E-02 0.328E+02 -.503E+02   -.397E-04 0.311E+00 0.539E+00   0.580E-06 -.872E-04 -.270E-04
   0.700E-03 -.130E+02 0.409E+01   -.705E-03 0.131E+02 -.402E+01   0.139E-04 -.118E+00 -.663E-01   -.288E-06 0.110E-03 -.545E-04
   -.138E-02 -.958E+02 -.374E+02   0.140E-02 0.101E+03 0.375E+02   -.102E-03 -.526E+01 -.847E-01   0.503E-04 -.717E-04 0.255E-04
   0.114E-02 -.427E+01 0.114E+02   -.115E-02 0.427E+01 -.114E+02   0.226E-04 -.471E-02 0.114E+00   -.691E-05 -.539E-04 -.270E-04
   -.136E-02 0.456E+02 0.204E+02   0.140E-02 -.461E+02 -.195E+02   -.387E-04 0.584E+00 -.840E+00   0.135E-05 0.298E-04 0.202E-03
   0.386E-03 0.425E+01 0.896E+01   -.368E-03 -.421E+01 -.882E+01   -.979E-05 -.411E-01 -.104E+00   -.117E-05 0.647E-04 0.415E-04
   -.614E+02 -.329E+02 -.411E+02   0.607E+02 0.330E+02 0.413E+02   0.744E+00 -.882E-01 -.203E+00   -.207E-03 -.549E-05 0.207E-04
   -.203E+02 0.488E+01 0.529E+01   0.203E+02 -.481E+01 -.521E+01   0.475E-02 -.648E-01 -.814E-01   0.255E-03 0.344E-04 -.293E-04
   -.323E+02 0.437E+02 -.615E+01   0.316E+02 -.442E+02 0.616E+01   0.697E+00 0.576E+00 -.994E-02   0.880E-04 0.379E-04 0.204E-04
   -.358E+02 -.582E+01 0.507E+02   0.350E+02 0.584E+01 -.513E+02   0.861E+00 -.280E-01 0.653E+00   0.382E-04 -.317E-04 -.321E-04
   0.901E-03 0.120E+02 -.436E+01   -.898E-03 -.119E+02 0.434E+01   0.106E-04 0.161E-01 0.201E-01   -.632E-05 -.186E-03 0.369E-04
   -.109E-02 0.275E+02 0.534E+02   0.114E-02 -.266E+02 -.540E+02   -.282E-04 -.847E+00 0.659E+00   -.835E-05 0.992E-04 -.595E-05
   0.528E-03 0.118E+02 0.422E+01   -.530E-03 -.117E+02 -.415E+01   -.281E-05 -.262E-01 -.632E-01   0.875E-05 -.109E-03 -.378E-04
   -.302E-03 0.289E+01 -.634E+01   0.323E-03 -.273E+01 0.637E+01   -.454E-06 -.146E+00 -.287E-01   -.437E-05 0.172E-04 0.169E-05
 -----------------------------------------------------------------------------------------------
   0.185E-02 0.712E+01 0.593E+01   0.369E-12 -.146E-12 -.301E-12   -.169E-02 -.712E+01 -.593E+01   0.417E-04 -.981E-04 -.246E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.05041      8.11184      8.10756        -0.025257      0.063803      0.042513
      0.05385      8.10577      4.06336        -0.020764      0.055088     -0.042385
      4.02338      8.11184      8.10755         0.025256      0.063801      0.042512
      0.04902      4.08118      8.10678        -0.023893     -0.064042      0.037998
      0.05205      4.09122      4.06796        -0.019999     -0.056615     -0.039169
      4.01991      8.10577      4.06335         0.020763      0.055084     -0.042383
      4.02477      4.08118      8.10677         0.023897     -0.064046      0.038001
      4.02172      4.09122      4.06795         0.020000     -0.056621     -0.039172
      2.03688      2.03508      2.02031        -0.000010     -0.005519     -0.003550
      6.07993      6.08443      6.07123        -0.000004     -0.001741      0.001128
      6.07992      6.22267      2.00282         0.000000     -0.040003     -0.000083
      2.03689      2.01698      6.07042        -0.000003      0.002256     -0.020100
      6.07994      2.01866      6.22162        -0.000002     -0.000873     -0.040379
      2.03688      6.08572      1.99681        -0.000005     -0.026038      0.003719
      2.03688      6.09693      6.08878         0.000005      0.001393      0.000654
      6.07992      2.00021      1.96739         0.000016     -0.004290     -0.003991
      2.03689      2.01681      8.12986         0.000002     -0.000229     -0.042117
      6.07994      6.04862      8.12625         0.000001      0.006697     -0.066133
      6.07993      2.02826      8.08935         0.000002     -0.000485      0.013296
      2.03689      6.09404      8.12606         0.000001     -0.001137     -0.034822
      8.07110      2.06805      2.07030        -0.043899     -0.002709     -0.005465
      0.01107      6.09395      6.08468         0.031154     -0.000840     -0.000514
      8.07776      6.04920      1.99094         0.028188      0.029795     -0.000137
      8.07379      2.01138      6.02605         0.005978     -0.001017      0.028846
      2.03687      8.13555      1.99712         0.000003     -0.071151     -0.000196
      6.07993      8.14141      6.02370        -0.000003     -0.082082      0.003918
      2.03688      8.13455      6.08549         0.000003     -0.063216     -0.001464
      6.07992      8.09024      2.01536        -0.000031     -0.009476     -0.000241
      2.03688      2.01702      4.04478         0.000003     -0.000720      0.050710
      6.07993      6.04442      4.00984         0.000000      0.004957      0.064751
      2.03688      6.09589      4.03647         0.000002     -0.001267      0.031239
      4.08874      2.06805      2.07031         0.043894     -0.002797     -0.005468
      4.06270      6.09395      6.08467        -0.031152     -0.000839     -0.000514
      4.08208      6.04920      1.99094        -0.028188      0.029794     -0.000137
      4.08607      2.01138      6.02606        -0.005975     -0.001025      0.028844
      2.03687      4.05543      1.99773         0.000002      0.083102     -0.000127
      6.07993      4.02214      6.01826         0.000003      0.082376      0.002300
      2.03688      4.05087      6.08689        -0.000002      0.060624     -0.002049
      6.07992      4.04854      2.02154         0.000010      0.020011      0.000165
 -----------------------------------------------------------------------------------
    total drift:                                0.000205     -0.000167      0.000069


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -286.33302167 eV

  energy  without entropy=     -286.32714764  energy(sigma->0) =     -286.33008466
 


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


    POTLOK:  cpu time    0.5712: real time    0.5738


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


 stress matrix after NEB project (eV)
     -0.01931     -0.00006     -0.00003
     -0.00006     -0.33381     -0.03157
     -0.00003     -0.03154     -0.30487
  FORCES: max atom, RMS     0.083102    0.053226
  FORCE total and by dimension    0.332399    0.083102
  Stress total and by dimension    0.454688    0.333810
 writing wavefunctions
     LOOP+:  cpu time  377.0092: real time  378.8584
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.005   5.642   0.303   7.950
    2        2.006   5.639   0.315   7.961
    3        2.005   5.642   0.303   7.950
    4        2.005   5.641   0.308   7.955
    5        2.007   5.638   0.321   7.966
    6        2.006   5.639   0.315   7.961
    7        2.005   5.641   0.308   7.955
    8        2.007   5.638   0.321   7.966
    9        2.200   6.241   1.551   9.992
   10        2.199   6.239   1.551   9.989
   11        2.215   6.254   1.632  10.101
   12        2.200   6.241   1.561  10.002
   13        2.216   6.251   1.651  10.118
   14        2.200   6.242   1.562  10.004
   15        2.202   6.245   1.575  10.023
   16        2.179   6.179   1.771  10.130
   17        1.561   3.453   0.000   5.014
   18        1.561   3.453   0.000   5.013
   19        1.568   3.480   0.000   5.048
   20        1.562   3.467   0.000   5.028
   21        1.562   3.460   0.000   5.022
   22        1.563   3.468   0.000   5.031
   23        1.562   3.462   0.000   5.024
   24        1.562   3.460   0.000   5.022
   25        1.561   3.457   0.000   5.018
   26        1.561   3.453   0.000   5.014
   27        1.562   3.466   0.000   5.028
   28        1.567   3.479   0.000   5.046
   29        1.562   3.464   0.000   5.027
   30        1.561   3.459   0.000   5.020
   31        1.562   3.462   0.000   5.024
   32        1.562   3.460   0.000   5.022
   33        1.563   3.468   0.000   5.031
   34        1.562   3.462   0.000   5.024
   35        1.562   3.460   0.000   5.022
   36        1.563   3.465   0.000   5.027
   37        1.561   3.457   0.000   5.018
   38        1.562   3.464   0.000   5.026
   39        0.547   0.003   0.000   0.550
--------------------------------------------------
tot         68.577 171.197  15.349 255.123
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.001   0.001
    2        0.001   0.004   0.015   0.020
    3        0.000  -0.000   0.001   0.001
    4        0.000   0.000   0.003   0.003
    5        0.002   0.005   0.016   0.022
    6        0.001   0.004   0.015   0.020
    7        0.000   0.000   0.003   0.003
    8        0.002   0.005   0.016   0.022
    9        0.001   0.001   0.114   0.115
   10        0.000   0.000   0.038   0.039
   11        0.001   0.001   0.087   0.089
   12        0.001   0.001   0.073   0.074
   13        0.006   0.017   0.190   0.213
   14        0.000   0.001   0.061   0.062
   15        0.000   0.000   0.014   0.014
   16        0.019   0.023   0.935   0.978
   17       -0.000  -0.007   0.000  -0.008
   18       -0.000  -0.001   0.000  -0.001
   19        0.003  -0.005   0.000  -0.002
   20       -0.000  -0.002   0.000  -0.002
   21       -0.001  -0.020   0.000  -0.021
   22       -0.000  -0.002   0.000  -0.002
   23       -0.000  -0.006   0.000  -0.006
   24       -0.000  -0.003   0.000  -0.003
   25       -0.000  -0.007   0.000  -0.008
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.002   0.000  -0.002
   28       -0.001  -0.012   0.000  -0.012
   29       -0.000  -0.002   0.000  -0.002
   30        0.000   0.003   0.000   0.003
   31        0.001   0.005   0.000   0.005
   32       -0.001  -0.020   0.000  -0.021
   33       -0.000  -0.002   0.000  -0.002
   34       -0.000  -0.006   0.000  -0.006
   35       -0.000  -0.003   0.000  -0.003
   36       -0.000  -0.008   0.000  -0.008
   37        0.000   0.002   0.000   0.002
   38        0.000  -0.001   0.000  -0.001
   39       -0.005   0.001   0.000  -0.005
--------------------------------------------------
tot          0.029  -0.037   1.580   1.572
 

 total amount of memory used by VASP MPI-rank0   148484. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7480. kBytes
   fftplans  :      16343. kBytes
   grid      :      12372. kBytes
   one-center:         93. kBytes
   wavefun   :      82196. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      388.724
                            User time (sec):      383.486
                          System time (sec):        5.238
                         Elapsed time (sec):      391.696
  
                   Maximum memory used (kb):      424344.
                   Average memory used (kb):           0.
  
                          Minor page faults:       202098
                          Major page faults:          130
                 Voluntary context switches:         1941
