 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Nov 14 2022 15:58:24) complex          
  
 executed on             LinuxIFC date 2025.08.22  10:40:58
 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  0.995  0.992-  27 2.83  20 2.83  22 2.84  25 2.86  17 2.86  28 2.91  19 2.91  26 2.92
                            18 2.92  24 2.93  23 2.93  21 2.96  15 3.46  11 3.47  13 3.47  12 3.51
   2  0.007  0.994  0.498-  31 2.81  27 2.83  24 2.83  26 2.84  22 2.85  29 2.85  25 2.86  30 2.92
                            21 2.92  28 2.92  23 2.94  11 3.46  15 3.47  12 3.49  14 3.50  10 3.52
   3  0.498  0.995  0.992-  27 2.83  20 2.83  33 2.84  25 2.86  17 2.86  28 2.91  19 2.91  26 2.92
                            18 2.92  35 2.93  34 2.93  32 2.96  15 3.46  11 3.47  13 3.47  12 3.51
   4  0.007  0.501  0.992-  38 2.81  20 2.83  23 2.83  18 2.84  22 2.85  36 2.85  17 2.87  37 2.92
                            21 2.92  19 2.92  24 2.94  13 3.46  15 3.47  14 3.49  12 3.50  10 3.52
   5  0.012  0.503  0.500-  39 2.43  38 2.80  31 2.80  22 2.83  23 2.84  24 2.84  36 2.85  29 2.85
                            37 2.87  30 2.87  21 2.90  15 3.44  12 3.48  14 3.48  10 3.50   9 3.51
   6  0.496  0.994  0.498-  31 2.81  27 2.83  35 2.83  26 2.84  33 2.85  29 2.85  25 2.86  30 2.92
                            32 2.92  28 2.92  34 2.94  11 3.46  15 3.47  12 3.49  14 3.50  10 3.52
   7  0.496  0.501  0.992-  38 2.81  20 2.83  34 2.83  18 2.84  33 2.85  36 2.85  17 2.87  37 2.92
                            32 2.92  19 2.92  35 2.94  13 3.46  15 3.47  14 3.49  12 3.50  10 3.52
   8  0.492  0.503  0.500-  39 2.43  38 2.80  31 2.80  33 2.83  34 2.84  35 2.84  36 2.85  29 2.85
                            37 2.87  30 2.87  32 2.90  15 3.44  12 3.48  14 3.48  10 3.50   9 3.51
   9  0.252  0.249  0.246-  29 2.02  36 2.02  32 2.04  21 2.04  17 2.06  25 2.06   5 3.51   8 3.51
                             4 3.53   7 3.53   2 3.53   6 3.53   1 3.54   3 3.54
  10  0.752  0.746  0.743-  33 2.02  22 2.02  30 2.06  37 2.06  18 2.07  26 2.07   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  0.766  0.246-  28 1.85  23 2.00  34 2.00  30 2.01  18 2.05   6 3.46   2 3.46   3 3.47
                             1 3.47   7 3.64   4 3.64   8 3.65   5 3.65
  12  0.252  0.247  0.744-  27 2.03  17 2.04  29 2.04  38 2.04  35 2.06  24 2.06   5 3.48   8 3.48
                             2 3.49   6 3.49   4 3.50   7 3.50   1 3.51   3 3.51
  13  0.752  0.249  0.763-  19 1.85  24 2.00  35 2.00  37 2.01  26 2.05   7 3.46   4 3.46   3 3.47
                             1 3.47   6 3.64   2 3.64   8 3.65   5 3.65
  14  0.252  0.747  0.244-  20 2.03  25 2.04  36 2.04  31 2.04  34 2.06  23 2.06   5 3.48   8 3.48
                             4 3.49   7 3.49   2 3.50   6 3.50   1 3.51   3 3.51
  15  0.252  0.749  0.746-  22 2.02  33 2.02  20 2.03  27 2.03  31 2.06  38 2.06   5 3.44   8 3.44
                             1 3.46   3 3.46   2 3.47   6 3.47   4 3.47   7 3.47
  16  0.752  0.242  0.240-  39 1.78  32 2.00  21 2.00  19 2.04  28 2.04   3 3.52   1 3.52   6 3.58
                             2 3.58   7 3.58   4 3.58   8 3.67   5 3.67
  17  0.252  0.247  0.993-  12 2.04   9 2.06   1 2.86   3 2.86   4 2.87   7 2.87
  18  0.752  0.740  0.997-  11 2.05  10 2.07   7 2.84   4 2.84   3 2.92   1 2.92
  19  0.752  0.247  0.990-  13 1.85  16 2.04   3 2.91   1 2.91   7 2.92   4 2.92
  20  0.252  0.748  0.996-  14 2.03  15 2.03   4 2.83   7 2.83   1 2.83   3 2.83
  21  0.999  0.251  0.249-  16 2.00   9 2.04   5 2.90   2 2.92   4 2.92   1 2.96
  22  0.002  0.748  0.746-  10 2.02  15 2.02   5 2.83   1 2.84   2 2.85   4 2.85
  23  0.998  0.739  0.244-  11 2.00  14 2.06   4 2.83   5 2.84   1 2.93   2 2.94
  24  0.998  0.247  0.736-  13 2.00  12 2.06   2 2.83   5 2.84   1 2.93   4 2.94
  25  0.252  0.996  0.244-  14 2.04   9 2.06   1 2.86   3 2.86   2 2.86   6 2.86
  26  0.752  0.999  0.737-  13 2.05  10 2.07   6 2.84   2 2.84   3 2.92   1 2.92
  27  0.252  0.998  0.745-  12 2.03  15 2.03   2 2.83   6 2.83   1 2.83   3 2.83
  28  0.752  0.993  0.244-  11 1.85  16 2.04   3 2.91   1 2.91   6 2.92   2 2.92
  29  0.252  0.247  0.494-   9 2.02  12 2.04   2 2.85   6 2.85   5 2.85   8 2.85
  30  0.752  0.742  0.491-  11 2.01  10 2.06   8 2.87   5 2.87   6 2.92   2 2.92
  31  0.252  0.750  0.494-  14 2.04  15 2.06   5 2.80   8 2.80   2 2.81   6 2.81
  32  0.505  0.251  0.249-  16 2.00   9 2.04   8 2.90   6 2.92   7 2.92   3 2.96
  33  0.502  0.748  0.746-  10 2.02  15 2.02   8 2.83   3 2.84   6 2.85   7 2.85
  34  0.506  0.739  0.244-  11 2.00  14 2.06   7 2.83   8 2.84   3 2.93   6 2.94
  35  0.506  0.247  0.736-  13 2.00  12 2.06   6 2.83   8 2.84   3 2.93   7 2.94
  36  0.252  0.497  0.244-   9 2.02  14 2.04   4 2.85   7 2.85   5 2.85   8 2.85
  37  0.752  0.494  0.740-  13 2.01  10 2.06   8 2.87   5 2.87   7 2.92   4 2.92
  38  0.252  0.497  0.748-  12 2.04  15 2.06   5 2.80   8 2.80   4 2.81   7 2.81
  39  0.752  0.397  0.394-  16 1.78   8 2.43   5 2.43
 

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  0.040856  0.000015      2.000000
  0.041223  0.040856  0.000015      2.000000
 -0.041223  0.040856  0.000015      2.000000
  0.000000  0.000015  0.040863      2.000000
  0.041223  0.000015  0.040863      2.000000
 -0.041223  0.000015  0.040863      2.000000
  0.000000  0.040871  0.040878      2.000000
  0.041223  0.040871  0.040878      2.000000
 -0.041223  0.040871  0.040878      2.000000
  0.000000 -0.040840  0.040848      2.000000
  0.041223 -0.040840  0.040848      2.000000
 -0.041223 -0.040840  0.040848      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= 201169
   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, 12.23, 12.23 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.67, 24.45, 24.46 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 14.88 14.87*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    400;   NELMIN=  3; NELMDL=  0     # 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     =   1.360681  2.571315 25.190563  1.851454
  Thomas-Fermi vector in A             =   2.487323
 
 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
     8.086086802  0.000000257 -0.000020772     0.123669214 -0.000000004 -0.000000330
     0.000000259  8.158806312 -0.003050117    -0.000000004  0.122566966  0.000045083
     0.000021743 -0.003000447  8.157340157     0.000000315  0.000045829  0.122588996

  length of vectors
     8.086086802  8.158806882  8.157340709     0.123669214  0.122566974  0.122589004


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.037
   0.04122307 -0.00000000 -0.00000011       0.074
  -0.00000000  0.04085566  0.00001503       0.074
   0.04122307  0.04085565  0.00001492       0.074
  -0.04122307  0.04085566  0.00001514       0.074
   0.00000010  0.00001528  0.04086300       0.074
   0.04122318  0.00001528  0.04086289       0.074
  -0.04122297  0.00001528  0.04086311       0.074
   0.00000010  0.04087093  0.04087803       0.074
   0.04122318  0.04087093  0.04087792       0.074
  -0.04122297  0.04087093  0.04087814       0.074
   0.00000011 -0.04084038  0.04084797       0.074
   0.04122318 -0.04084038  0.04084786       0.074
  -0.04122297 -0.04084038  0.04084808       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) 
   0.00616733  0.99468359  0.99205979
   0.00731448  0.99446121  0.49795953
   0.49762899  0.99468336  0.99205951
   0.00730654  0.50056539  0.99185212
   0.01190172  0.50291424  0.50029759
   0.49648171  0.99446104  0.49795972
   0.49648993  0.50056555  0.99185191
   0.49189463  0.50291432  0.50029772
   0.25189771  0.24893880  0.24631935
   0.75189740  0.74596922  0.74334856
   0.75189758  0.76560259  0.24642944
   0.25189805  0.24692744  0.74389000
   0.75189759  0.24905639  0.76296455
   0.25189813  0.74651492  0.24431156
   0.25189743  0.74904916  0.74643864
   0.75189673  0.24234330  0.23976386
   0.25189741  0.24650323  0.99349434
   0.75189731  0.73978231  0.99656745
   0.75189682  0.24671210  0.99014064
   0.25189756  0.74799873  0.99551875
   0.99907835  0.25143037  0.24883651
   0.00158533  0.74819957  0.74559205
   0.99769799  0.73882403  0.24405547
   0.99769550  0.24666766  0.73620161
   0.25189747  0.99609560  0.24389309
   0.75189743  0.99916872  0.73717832
   0.25189750  0.99812844  0.74538866
   0.75189685  0.99274345  0.24410843
   0.25189728  0.24651790  0.49414627
   0.75189724  0.74217833  0.49123485
   0.25189763  0.75023414  0.49442729
   0.50471531  0.25143040  0.24883642
   0.50220987  0.74819958  0.74559200
   0.50609662  0.73882394  0.24405549
   0.50609909  0.24666753  0.73620147
   0.25189734  0.49675107  0.24390396
   0.75189736  0.49383694  0.73958123
   0.25189759  0.49703577  0.74762947
   0.75189665  0.39704692  0.39446889
 
 position of ions in cartesian coordinates  (Angst):
   0.04989136  8.11245410  8.08953515
   0.05915664  8.11212230  4.05899191
   4.02389304  8.11245235  8.08952264
   0.05910300  4.08104010  8.08934821
   0.09624938  4.10167875  4.07956346
   4.01460528  8.11212107  4.05898327
   4.01468235  4.08104150  8.08933633
   3.97751370  4.10167955  4.07955450
   2.03687219  2.03030449  2.00854617
   6.07992396  6.08398822  6.06145617
   6.07991468  6.24566408  2.00785799
   2.03688570  2.01240120  6.06740537
   6.07992586  2.02971379  6.22298610
   2.03687562  6.08993766  1.99065030
   2.03688090  6.10910746  6.08666398
   6.07990753  1.97651282  1.95508055
   2.03688599  2.00819122  8.10351415
   6.07992875  6.03275066  8.12706767
   6.07992458  2.00990557  8.07614591
   2.03688740  6.09978981  8.11849835
   8.07863972  2.05062530  2.02905640
   0.01283552  6.10217825  6.07976586
   8.06747802  6.02719015  1.98856924
   8.06746847  2.01030500  6.00467386
   2.03687038  8.12621934  1.98647542
   6.07992421  8.14981241  6.01035115
   2.03688150  8.14130015  6.07733922
   6.07990872  8.09886927  1.98823190
   2.03687409  2.00980919  4.03016203
   6.07991720  6.05381549  4.00489040
   2.03687702  6.11953159  4.03091805
   4.08117730  2.05062543  2.02906591
   4.06092903  6.10217849  6.07975501
   4.09234668  6.02718925  1.98857964
   4.09237726  2.01030384  6.00468292
   2.03686916  4.05216399  1.98808717
   6.07992353  4.02690109  6.03149380
   2.03688214  4.05297541  6.09714663
   6.07991030  3.23824550  3.21659029
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   13629
 k-point  2 :   0.3333 0.0000-0.0000  plane waves:   13632
 k-point  3 :  -0.0000 0.3333 0.0000  plane waves:   13640
 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:   13638
 k-point  7 :   0.3333 0.0000 0.3333  plane waves:   13688
 k-point  8 :  -0.3333 0.0000 0.3333  plane waves:   13688
 k-point  9 :   0.0000 0.3333 0.3333  plane waves:   13651
 k-point 10 :   0.3333 0.3333 0.3333  plane waves:   13652
 k-point 11 :  -0.3333 0.3333 0.3333  plane waves:   13652
 k-point 12 :   0.0000-0.3333 0.3333  plane waves:   13657
 k-point 13 :   0.3333-0.3333 0.3333  plane waves:   13650
 k-point 14 :  -0.3333-0.3333 0.3333  plane waves:   13650

 maximum and minimum number of plane-waves per node :       882      818

 maximum number of plane-waves:     13688
 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   147680. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7410. kBytes
   fftplans  :      16343. kBytes
   grid      :      12372. kBytes
   one-center:         93. kBytes
   wavefun   :      81462. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0003
 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        12270 (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    0.0647: real time    0.1078
    SETDIJ:  cpu time    0.5112: real time    0.5132
     EDDAV:  cpu time   11.3029: real time   11.3536
       DOS:  cpu time    0.0111: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time   11.8900: real time   11.9858

 eigenvalue-minimisations  : 11480
 total energy-change (2. order) : 0.4000863E+04  (-0.1447620E+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 =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7160.43446346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1320.66322352
  PAW double counting   =     21876.92404734   -21732.26045936
  entropy T*S    EENTRO =        -0.01479556
  eigenvalues    EBANDS =      1014.65839030
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4000.86307877 eV

  energy without entropy =     4000.87787433  energy(sigma->0) =     4000.87047655


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




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


     EDDAV:  cpu time   11.5932: real time   11.6420
       DOS:  cpu time    0.0106: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time   11.6039: real time   11.6527

 eigenvalue-minimisations  : 11848
 total energy-change (2. order) :-0.3617941E+04  (-0.3362224E+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 =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7160.43446346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1320.66322352
  PAW double counting   =     21876.92404734   -21732.26045936
  entropy T*S    EENTRO =        -0.00576611
  eigenvalues    EBANDS =     -2603.29169080
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       382.92202711 eV

  energy without entropy =      382.92779323  energy(sigma->0) =      382.92491017


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




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


     EDDAV:  cpu time   13.0356: real time   13.0907
       DOS:  cpu time    0.0112: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time   13.0468: real time   13.1019

 eigenvalue-minimisations  : 13754
 total energy-change (2. order) :-0.6825904E+03  (-0.6657574E+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 =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7160.43446346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1320.66322352
  PAW double counting   =     21876.92404734   -21732.26045936
  entropy T*S    EENTRO =        -0.00435082
  eigenvalues    EBANDS =     -3285.88353255
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.66839934 eV

  energy without entropy =     -299.66404852  energy(sigma->0) =     -299.66622393


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




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


     EDDAV:  cpu time   15.3855: real time   15.4505
       DOS:  cpu time    0.0119: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time   15.3974: real time   15.4624

 eigenvalue-minimisations  : 16824
 total energy-change (2. order) :-0.5682259E+02  (-0.5645192E+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 =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7160.43446346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1320.66322352
  PAW double counting   =     21876.92404734   -21732.26045936
  entropy T*S    EENTRO =        -0.00320034
  eigenvalues    EBANDS =     -3342.70727222
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -356.49098853 eV

  energy without entropy =     -356.48778819  energy(sigma->0) =     -356.48938836


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




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


     EDDAV:  cpu time   16.2529: real time   16.3224
       DOS:  cpu time    0.0112: real time    0.0112
    CHARGE:  cpu time    0.5163: real time    0.5185
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   16.7828: real time   16.8547

 eigenvalue-minimisations  : 18048
 total energy-change (2. order) :-0.3867385E+01  (-0.3861476E+01)
 number of electron     309.0000000 magnetization      16.3652802
 augmentation part       31.4383074 magnetization      16.0120644

 Broyden mixing:
  rms(total) = 0.70113E+01    rms(broyden)= 0.70106E+01
  rms(prec ) = 0.93846E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7160.43446346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1320.66322352
  PAW double counting   =     21876.92404734   -21732.26045936
  entropy T*S    EENTRO =        -0.00300487
  eigenvalues    EBANDS =     -3346.57485309
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -360.35837393 eV

  energy without entropy =     -360.35536906  energy(sigma->0) =     -360.35687150


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




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


    POTLOK:  cpu time    0.0643: real time    0.0648
    SETDIJ:  cpu time    0.5095: real time    0.5116
     EDDAV:  cpu time   15.2683: real time   15.3333
       DOS:  cpu time    0.0125: real time    0.0126
    CHARGE:  cpu time    0.5172: real time    0.5195
    MIXING:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   16.3737: real time   16.4436

 eigenvalue-minimisations  : 16776
 total energy-change (2. order) : 0.8279731E+02  (-0.4618689E+02)
 number of electron     309.0000000 magnetization       9.4974771
 augmentation part       32.3855855 magnetization       7.7131987

 Broyden mixing:
  rms(total) = 0.27452E+01    rms(broyden)= 0.27431E+01
  rms(prec ) = 0.32715E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  0.7964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7136.67141402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1331.65496879
  PAW double counting   =     24572.25560077   -24472.74326911
  entropy T*S    EENTRO =        -0.02291282
  eigenvalues    EBANDS =     -3253.36117721
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -277.56106762 eV

  energy without entropy =     -277.53815479  energy(sigma->0) =     -277.54961120


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




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


    POTLOK:  cpu time    0.0642: real time    0.0647
    SETDIJ:  cpu time    0.5095: real time    0.5113
     EDDAV:  cpu time   14.7943: real time   14.8583
       DOS:  cpu time    0.0108: real time    0.0108
    CHARGE:  cpu time    0.5135: real time    0.5158
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   15.8938: real time   15.9625

 eigenvalue-minimisations  : 16168
 total energy-change (2. order) :-0.8053867E+01  (-0.9590636E+01)
 number of electron     309.0000000 magnetization       6.5463043
 augmentation part       28.6580385 magnetization       4.5164433

 Broyden mixing:
  rms(total) = 0.17437E+01    rms(broyden)= 0.17436E+01
  rms(prec ) = 0.21116E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  0.8644  0.7098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7138.97263402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1326.21534337
  PAW double counting   =     26242.71745106   -26144.79789093
  entropy T*S    EENTRO =        -0.00589971
  eigenvalues    EBANDS =     -3252.09843990
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.61493416 eV

  energy without entropy =     -285.60903445  energy(sigma->0) =     -285.61198430


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




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


    POTLOK:  cpu time    0.0643: real time    0.0648
    SETDIJ:  cpu time    0.5099: real time    0.5118
     EDDAV:  cpu time   15.3624: real time   15.4282
       DOS:  cpu time    0.0122: real time    0.0122
    CHARGE:  cpu time    0.5135: real time    0.5156
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   16.4643: real time   16.5347

 eigenvalue-minimisations  : 16944
 total energy-change (2. order) : 0.4369986E+00  (-0.9587320E+00)
 number of electron     309.0000000 magnetization       2.7835331
 augmentation part       29.0140914 magnetization       0.9672825

 Broyden mixing:
  rms(total) = 0.10417E+01    rms(broyden)= 0.10416E+01
  rms(prec ) = 0.12169E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9033
  1.3129  0.8721  0.5250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7092.10516383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.07091937
  PAW double counting   =     27304.80056503   -27199.59143524
  entropy T*S    EENTRO =        -0.01502248
  eigenvalues    EBANDS =     -3303.66493438
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.17793555 eV

  energy without entropy =     -285.16291307  energy(sigma->0) =     -285.17042431


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




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


    POTLOK:  cpu time    0.0642: real time    0.0647
    SETDIJ:  cpu time    0.5146: real time    0.5165
     EDDAV:  cpu time   14.9584: real time   15.0226
       DOS:  cpu time    0.0104: real time    0.0104
    CHARGE:  cpu time    0.5154: real time    0.5175
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   16.0654: real time   16.1341

 eigenvalue-minimisations  : 16416
 total energy-change (2. order) :-0.1753758E+00  (-0.3764335E+00)
 number of electron     309.0000000 magnetization       1.9620742
 augmentation part       29.1446906 magnetization       0.3435680

 Broyden mixing:
  rms(total) = 0.47030E+00    rms(broyden)= 0.47019E+00
  rms(prec ) = 0.58648E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0006
  1.8743  0.9802  0.6732  0.4748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7063.08543588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1322.51641817
  PAW double counting   =     28832.96252887   -28713.81656051
  entropy T*S    EENTRO =        -0.00743753
  eigenvalues    EBANDS =     -3345.24996046
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.35331138 eV

  energy without entropy =     -285.34587384  energy(sigma->0) =     -285.34959261


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




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


    POTLOK:  cpu time    0.0641: real time    0.0645
    SETDIJ:  cpu time    0.5100: real time    0.5119
     EDDAV:  cpu time   14.7910: real time   14.8591
       DOS:  cpu time    0.0112: real time    0.0112
    CHARGE:  cpu time    0.5170: real time    0.5190
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   15.8953: real time   15.9678

 eigenvalue-minimisations  : 16192
 total energy-change (2. order) :-0.9760905E-01  (-0.7106491E-01)
 number of electron     309.0000000 magnetization       2.0899243
 augmentation part       28.9471642 magnetization       0.4681639

 Broyden mixing:
  rms(total) = 0.21504E+00    rms(broyden)= 0.21500E+00
  rms(prec ) = 0.27307E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0526
  2.1315  1.1286  0.8278  0.6864  0.4887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7079.42465346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1323.32135777
  PAW double counting   =     29410.79089423   -29282.57328829
  entropy T*S    EENTRO =        -0.00569545
  eigenvalues    EBANDS =     -3338.88667120
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.45092042 eV

  energy without entropy =     -285.44522497  energy(sigma->0) =     -285.44807270


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




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


    POTLOK:  cpu time    0.0640: real time    0.0645
    SETDIJ:  cpu time    0.5101: real time    0.5120
     EDDAV:  cpu time   15.0318: real time   15.0966
       DOS:  cpu time    0.0116: real time    0.0117
    CHARGE:  cpu time    0.5164: real time    0.5185
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   16.1362: real time   16.2057

 eigenvalue-minimisations  : 16512
 total energy-change (2. order) :-0.2620427E-01  (-0.2261776E-01)
 number of electron     309.0000000 magnetization       2.1965123
 augmentation part       28.7904850 magnetization       0.5629542

 Broyden mixing:
  rms(total) = 0.13226E+00    rms(broyden)= 0.13222E+00
  rms(prec ) = 0.17755E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0929
  2.4882  1.3412  0.9565  0.5112  0.6773  0.5827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7096.89300669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.23258223
  PAW double counting   =     29633.67099694   -29499.70975423
  entropy T*S    EENTRO =        -0.00609730
  eigenvalues    EBANDS =     -3328.09898162
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.47712469 eV

  energy without entropy =     -285.47102739  energy(sigma->0) =     -285.47407604


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




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


    POTLOK:  cpu time    0.0636: real time    0.0642
    SETDIJ:  cpu time    0.5101: real time    0.5118
     EDDAV:  cpu time   14.7590: real time   14.8222
       DOS:  cpu time    0.0113: real time    0.0113
    CHARGE:  cpu time    0.5154: real time    0.5175
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   15.8630: real time   15.9306

 eigenvalue-minimisations  : 16152
 total energy-change (2. order) :-0.8658984E-02  (-0.6326805E-02)
 number of electron     309.0000000 magnetization       2.2810358
 augmentation part       28.7389011 magnetization       0.6399651

 Broyden mixing:
  rms(total) = 0.53819E-01    rms(broyden)= 0.53795E-01
  rms(prec ) = 0.74681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0712
  2.6083  1.3745  1.0159  0.7711  0.7069  0.4814  0.5403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7107.29850011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.80067894
  PAW double counting   =     29819.17391947   -29680.21088946
  entropy T*S    EENTRO =        -0.00536653
  eigenvalues    EBANDS =     -3323.27276197
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.48578367 eV

  energy without entropy =     -285.48041714  energy(sigma->0) =     -285.48310041


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




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


    POTLOK:  cpu time    0.0635: real time    0.0640
    SETDIJ:  cpu time    0.5096: real time    0.5118
     EDDAV:  cpu time   15.0675: real time   15.1349
       DOS:  cpu time    0.0120: real time    0.0120
    CHARGE:  cpu time    0.5154: real time    0.5175
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   16.1703: real time   16.2426

 eigenvalue-minimisations  : 16560
 total energy-change (2. order) :-0.1338774E-02  (-0.1416629E-02)
 number of electron     309.0000000 magnetization       2.3224012
 augmentation part       28.7208578 magnetization       0.6801771

 Broyden mixing:
  rms(total) = 0.25577E-01    rms(broyden)= 0.25568E-01
  rms(prec ) = 0.30707E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0820
  2.6631  1.4949  1.1149  0.9615  0.7150  0.7150  0.4960  0.4960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7108.35460652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.84905717
  PAW double counting   =     29834.43670088   -29694.32019162
  entropy T*S    EENTRO =        -0.00557531
  eigenvalues    EBANDS =     -3323.41964301
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.48712245 eV

  energy without entropy =     -285.48154714  energy(sigma->0) =     -285.48433479


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




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


    POTLOK:  cpu time    0.0637: real time    0.0642
    SETDIJ:  cpu time    0.5101: real time    0.5119
     EDDAV:  cpu time   13.9745: real time   14.0345
       DOS:  cpu time    0.0116: real time    0.0116
    CHARGE:  cpu time    0.5161: real time    0.5184
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   15.0784: real time   15.1430

 eigenvalue-minimisations  : 15072
 total energy-change (2. order) :-0.1628037E-02  (-0.3901870E-03)
 number of electron     309.0000000 magnetization       2.3366158
 augmentation part       28.7229723 magnetization       0.6941902

 Broyden mixing:
  rms(total) = 0.15588E-01    rms(broyden)= 0.15582E-01
  rms(prec ) = 0.19442E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1028
  2.7644  1.8214  1.2370  0.8679  0.8679  0.7415  0.6432  0.4908  0.4908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7108.58085219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.85814740
  PAW double counting   =     29845.67972857   -29704.59140897
  entropy T*S    EENTRO =        -0.00559588
  eigenvalues    EBANDS =     -3324.17590539
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.48875048 eV

  energy without entropy =     -285.48315460  energy(sigma->0) =     -285.48595254


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




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


    POTLOK:  cpu time    0.0636: real time    0.0641
    SETDIJ:  cpu time    0.5098: real time    0.5116
     EDDAV:  cpu time   14.8044: real time   14.8685
       DOS:  cpu time    0.0117: real time    0.0117
    CHARGE:  cpu time    0.5150: real time    0.5173
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   15.9073: real time   15.9761

 eigenvalue-minimisations  : 16216
 total energy-change (2. order) :-0.5390838E-03  (-0.8956117E-04)
 number of electron     309.0000000 magnetization       2.3480816
 augmentation part       28.7242062 magnetization       0.7056420

 Broyden mixing:
  rms(total) = 0.94762E-02    rms(broyden)= 0.94725E-02
  rms(prec ) = 0.11528E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1309
  2.8786  2.1885  1.2237  0.9694  0.8996  0.8996  0.6828  0.5762  0.4823  0.5086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7108.92871203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.87775705
  PAW double counting   =     29850.38751767   -29708.75072126
  entropy T*S    EENTRO =        -0.00558345
  eigenvalues    EBANDS =     -3324.39668352
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.48928957 eV

  energy without entropy =     -285.48370612  energy(sigma->0) =     -285.48649784


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




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


    POTLOK:  cpu time    0.0639: real time    0.0644
    SETDIJ:  cpu time    0.5098: real time    0.5116
     EDDAV:  cpu time   13.6700: real time   13.7283
       DOS:  cpu time    0.0112: real time    0.0112
    CHARGE:  cpu time    0.5210: real time    0.5233
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   14.7785: real time   14.8414

 eigenvalue-minimisations  : 14675
 total energy-change (2. order) :-0.3125693E-03  (-0.5809549E-04)
 number of electron     309.0000000 magnetization       2.3443421
 augmentation part       28.7224388 magnetization       0.7015536

 Broyden mixing:
  rms(total) = 0.50714E-02    rms(broyden)= 0.50647E-02
  rms(prec ) = 0.63054E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1423
  3.0630  2.3949  1.2138  1.1470  0.8993  0.8993  0.7267  0.6780  0.4872  0.4872
  0.5685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7109.43996343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.90430134
  PAW double counting   =     29848.21719477   -29706.17099100
  entropy T*S    EENTRO =        -0.00555738
  eigenvalues    EBANDS =     -3324.32172241
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.48960214 eV

  energy without entropy =     -285.48404475  energy(sigma->0) =     -285.48682345


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




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


    POTLOK:  cpu time    0.0641: real time    0.0646
    SETDIJ:  cpu time    0.5100: real time    0.5118
     EDDAV:  cpu time   14.9051: real time   15.0303
       DOS:  cpu time    0.0129: real time    0.0129
    CHARGE:  cpu time    0.5670: real time    0.5698
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   16.0622: real time   16.1925

 eigenvalue-minimisations  : 15432
 total energy-change (2. order) :-0.5928288E-04  (-0.1090635E-04)
 number of electron     309.0000000 magnetization       2.3343152
 augmentation part       28.7219378 magnetization       0.6913170

 Broyden mixing:
  rms(total) = 0.28719E-02    rms(broyden)= 0.28688E-02
  rms(prec ) = 0.34227E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1780
  3.2652  2.5141  1.3531  1.3531  0.9677  0.9677  0.8805  0.6650  0.6650  0.5341
  0.4851  0.4851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7109.60904711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.91343971
  PAW double counting   =     29847.31790879   -29705.17989845
  entropy T*S    EENTRO =        -0.00555065
  eigenvalues    EBANDS =     -3324.25364970
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.48966142 eV

  energy without entropy =     -285.48411077  energy(sigma->0) =     -285.48688610


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




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


    POTLOK:  cpu time    0.0703: real time    0.0709
    SETDIJ:  cpu time    0.5442: real time    0.5467
     EDDAV:  cpu time   15.5214: real time   15.5976
       DOS:  cpu time    0.0129: real time    0.0129
    CHARGE:  cpu time    0.5679: real time    0.5710
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   16.7203: real time   16.8027

 eigenvalue-minimisations  : 15382
 total energy-change (2. order) :-0.3394461E-04  (-0.7596794E-05)
 number of electron     309.0000000 magnetization       2.3318385
 augmentation part       28.7219801 magnetization       0.6891501

 Broyden mixing:
  rms(total) = 0.16270E-02    rms(broyden)= 0.16229E-02
  rms(prec ) = 0.20625E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1905
  3.4916  2.6067  1.7515  1.2995  0.9335  0.9335  0.8358  0.8358  0.6775  0.6240
  0.5217  0.4830  0.4830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7109.66823561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.91832054
  PAW double counting   =     29846.18022848   -29704.03707691
  entropy T*S    EENTRO =        -0.00554395
  eigenvalues    EBANDS =     -3324.20452390
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.48969536 eV

  energy without entropy =     -285.48415142  energy(sigma->0) =     -285.48692339


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




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


    POTLOK:  cpu time    0.0694: real time    0.0699
    SETDIJ:  cpu time    0.5442: real time    0.5464
     EDDAV:  cpu time   15.2766: real time   15.3517
       DOS:  cpu time    0.0128: real time    0.0129
    CHARGE:  cpu time    0.5692: real time    0.5717
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   16.4755: real time   16.5560

 eigenvalue-minimisations  : 15096
 total energy-change (2. order) :-0.4291658E-05  (-0.1392973E-05)
 number of electron     309.0000000 magnetization       2.3313818
 augmentation part       28.7221965 magnetization       0.6886585

 Broyden mixing:
  rms(total) = 0.93942E-03    rms(broyden)= 0.93657E-03
  rms(prec ) = 0.12535E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1909
  3.5852  2.6350  1.9299  1.1462  1.1462  0.8769  0.8769  0.8417  0.8417  0.6904
  0.6126  0.5253  0.4823  0.4823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7109.64461258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.91756226
  PAW double counting   =     29845.06104477   -29702.94595296
  entropy T*S    EENTRO =        -0.00553648
  eigenvalues    EBANDS =     -3324.19934064
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.48969966 eV

  energy without entropy =     -285.48416317  energy(sigma->0) =     -285.48693141


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




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


    POTLOK:  cpu time    0.0702: real time    0.0708
    SETDIJ:  cpu time    0.5438: real time    0.5461
     EDDAV:  cpu time   16.1881: real time   16.2683
       DOS:  cpu time    0.0128: real time    0.0129
    CHARGE:  cpu time    0.5665: real time    0.5693
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   17.3850: real time   17.4708

 eigenvalue-minimisations  : 16176
 total energy-change (2. order) :-0.3286295E-06  (-0.5888161E-06)
 number of electron     309.0000000 magnetization       2.3320095
 augmentation part       28.7225573 magnetization       0.6893509

 Broyden mixing:
  rms(total) = 0.49172E-03    rms(broyden)= 0.48749E-03
  rms(prec ) = 0.61454E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1964
  3.6617  2.7447  2.0324  1.2697  1.2697  0.8919  0.8919  0.8917  0.8574  0.6688
  0.6688  0.6142  0.4838  0.4838  0.5152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7109.60684572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.91611552
  PAW double counting   =     29845.06177132   -29702.96789761
  entropy T*S    EENTRO =        -0.00553008
  eigenvalues    EBANDS =     -3324.21444938
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.48969998 eV

  energy without entropy =     -285.48416990  energy(sigma->0) =     -285.48693494


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




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


    POTLOK:  cpu time    0.0699: real time    0.0705
    SETDIJ:  cpu time    0.5461: real time    0.5483
     EDDAV:  cpu time   14.8661: real time   14.9404
       DOS:  cpu time    0.0128: real time    0.0129
    CHARGE:  cpu time    0.5660: real time    0.5688
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   16.0641: real time   16.1440

 eigenvalue-minimisations  : 14592
 total energy-change (2. order) :-0.3172099E-06  (-0.1794228E-06)
 number of electron     309.0000000 magnetization       2.3330815
 augmentation part       28.7226754 magnetization       0.6904297

 Broyden mixing:
  rms(total) = 0.29755E-03    rms(broyden)= 0.29123E-03
  rms(prec ) = 0.37600E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2018
  3.7615  2.8054  2.1079  1.4263  1.4012  0.8592  0.8592  0.9207  0.9207  0.8487
  0.6591  0.6495  0.5451  0.4820  0.4910  0.4910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7109.58331772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.91518308
  PAW double counting   =     29845.02218090   -29702.94502893
  entropy T*S    EENTRO =        -0.00552550
  eigenvalues    EBANDS =     -3324.22032810
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.48970030 eV

  energy without entropy =     -285.48417480  energy(sigma->0) =     -285.48693755


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




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


    POTLOK:  cpu time    0.0700: real time    0.0705
    SETDIJ:  cpu time    0.5435: real time    0.5458
     EDDAV:  cpu time   12.8736: real time   12.9380
       DOS:  cpu time    0.0125: real time    0.0125
    CHARGE:  cpu time    0.5666: real time    0.5694
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   14.0697: real time   14.1399

 eigenvalue-minimisations  : 12136
 total energy-change (2. order) :-0.1134467E-06  (-0.5544623E-07)
 number of electron     309.0000000 magnetization       2.3331798
 augmentation part       28.7227213 magnetization       0.6905263

 Broyden mixing:
  rms(total) = 0.16381E-03    rms(broyden)= 0.15232E-03
  rms(prec ) = 0.20156E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1958
  3.8310  2.8271  2.2204  1.5467  1.3615  0.9862  0.9862  0.8832  0.8832  0.7643
  0.7643  0.6592  0.6315  0.5208  0.4814  0.4814  0.5007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7109.56894214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.91453630
  PAW double counting   =     29845.04539846   -29702.97863708
  entropy T*S    EENTRO =        -0.00552202
  eigenvalues    EBANDS =     -3324.22366991
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.48970041 eV

  energy without entropy =     -285.48417840  energy(sigma->0) =     -285.48693941


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




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


    POTLOK:  cpu time    0.0707: real time    0.0713
    SETDIJ:  cpu time    0.5437: real time    0.5460
     EDDAV:  cpu time    9.8280: real time    9.8761
       DOS:  cpu time    0.0128: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time   10.4552: real time   10.5062

 eigenvalue-minimisations  :  8312
 total energy-change (2. order) :-0.4024332E-07  (-0.1389856E-07)
 number of electron     309.0000000 magnetization       2.3331798
 augmentation part       28.7227213 magnetization       0.6905263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1879.93061540
  Ewald energy   TEWEN  =    -21034.45171979
  -Hartree energ DENC   =     -7109.56871855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1324.91455103
  PAW double counting   =     29845.11455442   -29703.04917203
  entropy T*S    EENTRO =        -0.00552108
  eigenvalues    EBANDS =     -3324.22253021
  atomic energy  EATOM  =     27835.84824037
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.48970045 eV

  energy without entropy =     -285.48417937  energy(sigma->0) =     -285.48693991


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




 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 -33.6013       2 -33.5668       3 -33.6013       4 -33.5670       5 -33.2906
       6 -33.5668       7 -33.5670       8 -33.2906       9 -78.1753      10 -78.2511
      11 -77.9176      12 -78.1756      13 -77.9176      14 -78.1753      15 -78.1346
      16 -76.5532      17 -69.9062      18 -69.9232      19 -70.5588      20 -70.0274
      21 -69.9283      22 -70.0092      23 -70.0226      24 -70.0228      25 -69.9052
      26 -69.9222      27 -70.0266      28 -70.5590      29 -69.9221      30 -69.9471
      31 -69.9887      32 -69.9283      33 -70.0092      34 -70.0226      35 -70.0228
      36 -69.9210      37 -69.9463      38 -69.9881      39 -30.6178
 
 
 
 E-fermi :   6.0281     XC(G=0): -10.8584     alpha+bet :-13.6333


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9902      1.00000
      4     -53.9899      1.00000
      5     -53.9217      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2309      1.00000
     10     -30.2292      1.00000
     11     -30.1943      1.00000
     12     -30.1911      1.00000
     13     -30.1896      1.00000
     14     -30.1891      1.00000
     15     -30.1882      1.00000
     16     -30.1879      1.00000
     17     -30.1872      1.00000
     18     -30.1869      1.00000
     19     -30.1603      1.00000
     20     -30.1601      1.00000
     21     -30.1554      1.00000
     22     -30.1535      1.00000
     23     -30.1076      1.00000
     24     -30.1052      1.00000
     25     -30.1003      1.00000
     26     -30.0019      1.00000
     27     -30.0017      1.00000
     28     -29.9886      1.00000
     29     -29.9885      1.00000
     30     -29.2237      1.00000
     31     -29.0961      1.00000
     32     -29.0591      1.00000
     33     -21.6280      1.00000
     34     -21.5457      1.00000
     35     -21.5389      1.00000
     36     -21.5219      1.00000
     37     -21.4796      1.00000
     38     -21.4593      1.00000
     39     -21.2984      1.00000
     40     -21.2245      1.00000
     41     -13.5399      1.00000
     42     -13.5168      1.00000
     43     -13.4474      1.00000
     44     -13.3677      1.00000
     45     -13.1520      1.00000
     46     -13.0384      1.00000
     47     -12.9492      1.00000
     48     -12.8095      1.00000
     49     -12.6645      1.00000
     50     -12.6592      1.00000
     51     -12.6591      1.00000
     52     -12.6518      1.00000
     53     -12.6449      1.00000
     54     -12.6301      1.00000
     55     -12.6160      1.00000
     56     -12.5888      1.00000
     57     -12.5750      1.00000
     58     -12.5423      1.00000
     59     -12.4932      1.00000
     60     -12.4100      1.00000
     61     -12.4052      1.00000
     62     -12.3816      1.00000
     63      -7.4021      1.00000
     64      -7.3427      1.00000
     65      -7.3347      1.00000
     66      -6.9718      1.00000
     67      -6.9351      1.00000
     68      -6.8139      1.00000
     69      -6.8120      1.00000
     70      -6.7987      1.00000
     71      -6.7973      1.00000
     72      -6.7754      1.00000
     73      -6.7598      1.00000
     74      -6.7545      1.00000
     75      -6.6601      1.00000
     76      -6.6134      1.00000
     77      -6.5996      1.00000
     78      -6.5968      1.00000
     79      -6.5911      1.00000
     80      -6.5671      1.00000
     81      -6.5665      1.00000
     82      -6.4063      1.00000
     83      -6.4056      1.00000
     84      -6.3875      1.00000
     85      -6.3491      1.00000
     86      -6.3429      1.00000
     87      -0.9953      1.00000
     88      -0.7388      1.00000
     89      -0.6932      1.00000
     90      -0.5313      1.00000
     91      -0.4013      1.00000
     92      -0.3101      1.00000
     93      -0.2999      1.00000
     94      -0.2992      1.00000
     95      -0.2261      1.00000
     96      -0.2248      1.00000
     97      -0.0945      1.00000
     98      -0.0601      1.00000
     99      -0.0297      1.00000
    100      -0.0179      1.00000
    101       0.0102      1.00000
    102       0.7096      1.00000
    103       0.7193      1.00000
    104       0.7263      1.00000
    105       0.7502      1.00000
    106       0.7588      1.00000
    107       0.7980      1.00000
    108       0.9360      1.00000
    109       0.9408      1.00000
    110       0.9779      1.00000
    111       1.0032      1.00000
    112       1.0100      1.00000
    113       1.0281      1.00000
    114       1.0508      1.00000
    115       1.1206      1.00000
    116       1.1535      1.00000
    117       1.1883      1.00000
    118       1.1988      1.00000
    119       1.2972      1.00000
    120       1.3647      1.00000
    121       1.4404      1.00000
    122       1.5379      1.00000
    123       1.5948      1.00000
    124       1.6060      1.00000
    125       1.6403      1.00000
    126       1.6404      1.00000
    127       1.7584      1.00000
    128       1.7918      1.00000
    129       1.8094      1.00000
    130       1.8102      1.00000
    131       1.9126      1.00000
    132       2.0354      1.00000
    133       2.1080      1.00000
    134       2.2158      1.00000
    135       2.3169      1.00000
    136       2.4559      1.00000
    137       2.4952      1.00000
    138       2.5005      1.00000
    139       2.5642      1.00000
    140       2.6031      1.00000
    141       2.6196      1.00000
    142       2.6433      1.00000
    143       2.6750      1.00000
    144       2.8341      1.00000
    145       2.8751      1.00000
    146       2.9746      1.00000
    147       3.0961      1.00000
    148       3.0970      1.00000
    149       3.1089      1.00000
    150       3.2640      1.00000
    151       3.3470      1.00000
    152       3.4015      1.00000
    153       3.4071      1.00000
    154       5.0825      1.00000
    155       5.4175      1.00000
    156       5.6770      1.00000
    157       5.6871      1.00000
    158       5.6955      1.00000
    159       5.9169      0.99917
    160       5.9240      0.99838
    161       6.1879      0.00000
    162       7.0654      0.00000
    163       7.0720      0.00000
    164       7.0753      0.00000
    165       7.1462      0.00000
    166       7.1603      0.00000
    167       7.1831      0.00000
    168       7.1882      0.00000
    169       7.2988      0.00000
    170       7.3211      0.00000
    171       7.3658      0.00000
    172       7.3789      0.00000
    173       7.3905      0.00000
    174       7.3963      0.00000
    175       7.4327      0.00000
    176       7.4482      0.00000
    177       7.5951      0.00000
    178       7.6738      0.00000
    179       7.7403      0.00000
    180       7.7429      0.00000
    181       7.7579      0.00000
    182       7.8033      0.00000
    183       7.9621      0.00000
    184       8.0149      0.00000
    185       8.2252      0.00000
    186       8.3363      0.00000
    187       8.3415      0.00000
    188       8.5569      0.00000
    189       8.5811      0.00000
    190       9.0881      0.00000
    191       9.1622      0.00000
    192       9.5553      0.00000
    193       9.6240      0.00000
    194       9.8265      0.00000
    195       9.8368      0.00000
    196       9.8419      0.00000
    197       9.9249      0.00000
    198       9.9302      0.00000
    199      10.2921      0.00000
    200      10.3543      0.00000
    201      10.4366      0.00000
    202      10.6331      0.00000
    203      10.6914      0.00000
    204      10.9063      0.00000
    205      11.0161      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9902      1.00000
      4     -53.9899      1.00000
      5     -53.9217      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2309      1.00000
     10     -30.2292      1.00000
     11     -30.1940      1.00000
     12     -30.1910      1.00000
     13     -30.1894      1.00000
     14     -30.1888      1.00000
     15     -30.1886      1.00000
     16     -30.1856      1.00000
     17     -30.1852      1.00000
     18     -30.1849      1.00000
     19     -30.1603      1.00000
     20     -30.1601      1.00000
     21     -30.1554      1.00000
     22     -30.1535      1.00000
     23     -30.1076      1.00000
     24     -30.1052      1.00000
     25     -30.1039      1.00000
     26     -30.0035      1.00000
     27     -30.0033      1.00000
     28     -29.9886      1.00000
     29     -29.9885      1.00000
     30     -29.2240      1.00000
     31     -29.0961      1.00000
     32     -29.0591      1.00000
     33     -21.6072      1.00000
     34     -21.5602      1.00000
     35     -21.5308      1.00000
     36     -21.5077      1.00000
     37     -21.4949      1.00000
     38     -21.4738      1.00000
     39     -21.2839      1.00000
     40     -21.2396      1.00000
     41     -13.4741      1.00000
     42     -13.4161      1.00000
     43     -13.3906      1.00000
     44     -13.3420      1.00000
     45     -13.2129      1.00000
     46     -13.1336      1.00000
     47     -12.9154      1.00000
     48     -12.8568      1.00000
     49     -12.7009      1.00000
     50     -12.6725      1.00000
     51     -12.6568      1.00000
     52     -12.6392      1.00000
     53     -12.6364      1.00000
     54     -12.6010      1.00000
     55     -12.5775      1.00000
     56     -12.5714      1.00000
     57     -12.5503      1.00000
     58     -12.5408      1.00000
     59     -12.5364      1.00000
     60     -12.4567      1.00000
     61     -12.4555      1.00000
     62     -12.4462      1.00000
     63      -7.2439      1.00000
     64      -7.2429      1.00000
     65      -7.2090      1.00000
     66      -6.9870      1.00000
     67      -6.9850      1.00000
     68      -6.8445      1.00000
     69      -6.8250      1.00000
     70      -6.7681      1.00000
     71      -6.7645      1.00000
     72      -6.7607      1.00000
     73      -6.7452      1.00000
     74      -6.7284      1.00000
     75      -6.7148      1.00000
     76      -6.6997      1.00000
     77      -6.6387      1.00000
     78      -6.6216      1.00000
     79      -6.6024      1.00000
     80      -6.5949      1.00000
     81      -6.5552      1.00000
     82      -6.4902      1.00000
     83      -6.4348      1.00000
     84      -6.4327      1.00000
     85      -6.4289      1.00000
     86      -6.4009      1.00000
     87      -0.8505      1.00000
     88      -0.6116      1.00000
     89      -0.5079      1.00000
     90      -0.4690      1.00000
     91      -0.3144      1.00000
     92      -0.2343      1.00000
     93      -0.0848      1.00000
     94      -0.0798      1.00000
     95      -0.0611      1.00000
     96      -0.0192      1.00000
     97       0.0226      1.00000
     98       0.0830      1.00000
     99       0.1261      1.00000
    100       0.1288      1.00000
    101       0.2259      1.00000
    102       0.4785      1.00000
    103       0.5997      1.00000
    104       0.6214      1.00000
    105       0.6644      1.00000
    106       0.7386      1.00000
    107       0.7862      1.00000
    108       0.7883      1.00000
    109       0.8236      1.00000
    110       0.8424      1.00000
    111       0.9020      1.00000
    112       0.9263      1.00000
    113       0.9567      1.00000
    114       0.9705      1.00000
    115       0.9726      1.00000
    116       1.0179      1.00000
    117       1.1393      1.00000
    118       1.1628      1.00000
    119       1.1673      1.00000
    120       1.1739      1.00000
    121       1.3947      1.00000
    122       1.4607      1.00000
    123       1.5019      1.00000
    124       1.5333      1.00000
    125       1.5970      1.00000
    126       1.8466      1.00000
    127       1.8751      1.00000
    128       1.8870      1.00000
    129       1.9335      1.00000
    130       2.0348      1.00000
    131       2.1395      1.00000
    132       2.1420      1.00000
    133       2.1929      1.00000
    134       2.2359      1.00000
    135       2.2758      1.00000
    136       2.3023      1.00000
    137       2.3968      1.00000
    138       2.4487      1.00000
    139       2.4578      1.00000
    140       2.4699      1.00000
    141       2.4972      1.00000
    142       2.5864      1.00000
    143       2.6522      1.00000
    144       2.6630      1.00000
    145       2.8010      1.00000
    146       2.8543      1.00000
    147       2.9192      1.00000
    148       2.9865      1.00000
    149       2.9992      1.00000
    150       3.0590      1.00000
    151       3.1855      1.00000
    152       3.1941      1.00000
    153       3.3453      1.00000
    154       5.1160      1.00000
    155       5.5030      1.00000
    156       5.6829      1.00000
    157       6.0245      0.54002
    158       6.0971      0.02553
    159       6.1663      0.00005
    160       6.2049      0.00000
    161       6.2722      0.00000
    162       6.8901      0.00000
    163       6.9042      0.00000
    164       7.0144      0.00000
    165       7.0296      0.00000
    166       7.0725      0.00000
    167       7.1707      0.00000
    168       7.1845      0.00000
    169       7.1874      0.00000
    170       7.2185      0.00000
    171       7.3091      0.00000
    172       7.3391      0.00000
    173       7.3663      0.00000
    174       7.4395      0.00000
    175       7.5506      0.00000
    176       7.5710      0.00000
    177       7.6296      0.00000
    178       7.6417      0.00000
    179       7.6820      0.00000
    180       7.7006      0.00000
    181       7.7848      0.00000
    182       7.8818      0.00000
    183       7.9298      0.00000
    184       8.1097      0.00000
    185       8.5702      0.00000
    186       8.6255      0.00000
    187       8.7361      0.00000
    188       8.7775      0.00000
    189       8.9314      0.00000
    190       9.2903      0.00000
    191       9.3291      0.00000
    192       9.5785      0.00000
    193       9.5840      0.00000
    194       9.7951      0.00000
    195       9.8764      0.00000
    196       9.8852      0.00000
    197      10.0214      0.00000
    198      10.2144      0.00000
    199      10.3642      0.00000
    200      10.4824      0.00000
    201      10.4846      0.00000
    202      10.5971      0.00000
    203      10.6655      0.00000
    204      10.6870      0.00000
    205      10.7111      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9902      1.00000
      4     -53.9899      1.00000
      5     -53.9217      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2306      1.00000
     10     -30.2286      1.00000
     11     -30.1942      1.00000
     12     -30.1905      1.00000
     13     -30.1890      1.00000
     14     -30.1884      1.00000
     15     -30.1881      1.00000
     16     -30.1873      1.00000
     17     -30.1870      1.00000
     18     -30.1811      1.00000
     19     -30.1636      1.00000
     20     -30.1598      1.00000
     21     -30.1556      1.00000
     22     -30.1540      1.00000
     23     -30.1118      1.00000
     24     -30.1061      1.00000
     25     -30.1003      1.00000
     26     -30.0019      1.00000
     27     -30.0017      1.00000
     28     -29.9896      1.00000
     29     -29.9885      1.00000
     30     -29.2237      1.00000
     31     -29.0961      1.00000
     32     -29.0592      1.00000
     33     -21.6133      1.00000
     34     -21.5531      1.00000
     35     -21.5299      1.00000
     36     -21.5264      1.00000
     37     -21.4825      1.00000
     38     -21.4635      1.00000
     39     -21.3023      1.00000
     40     -21.2269      1.00000
     41     -13.4901      1.00000
     42     -13.4486      1.00000
     43     -13.3953      1.00000
     44     -13.3344      1.00000
     45     -13.2070      1.00000
     46     -13.1002      1.00000
     47     -13.0071      1.00000
     48     -12.8125      1.00000
     49     -12.6918      1.00000
     50     -12.6616      1.00000
     51     -12.6333      1.00000
     52     -12.6331      1.00000
     53     -12.6199      1.00000
     54     -12.6160      1.00000
     55     -12.6105      1.00000
     56     -12.5519      1.00000
     57     -12.5409      1.00000
     58     -12.5354      1.00000
     59     -12.5330      1.00000
     60     -12.4937      1.00000
     61     -12.4521      1.00000
     62     -12.4055      1.00000
     63      -7.3078      1.00000
     64      -7.2215      1.00000
     65      -7.1527      1.00000
     66      -7.0404      1.00000
     67      -6.9263      1.00000
     68      -6.8866      1.00000
     69      -6.7972      1.00000
     70      -6.7820      1.00000
     71      -6.7571      1.00000
     72      -6.7446      1.00000
     73      -6.7416      1.00000
     74      -6.7311      1.00000
     75      -6.7080      1.00000
     76      -6.6638      1.00000
     77      -6.6557      1.00000
     78      -6.6261      1.00000
     79      -6.6030      1.00000
     80      -6.5990      1.00000
     81      -6.5683      1.00000
     82      -6.5320      1.00000
     83      -6.4443      1.00000
     84      -6.4326      1.00000
     85      -6.4202      1.00000
     86      -6.3628      1.00000
     87      -0.8738      1.00000
     88      -0.7041      1.00000
     89      -0.5950      1.00000
     90      -0.4910      1.00000
     91      -0.4163      1.00000
     92      -0.2722      1.00000
     93      -0.0987      1.00000
     94      -0.0818      1.00000
     95      -0.0650      1.00000
     96      -0.0339      1.00000
     97       0.0053      1.00000
     98       0.0498      1.00000
     99       0.0828      1.00000
    100       0.1725      1.00000
    101       0.1989      1.00000
    102       0.5085      1.00000
    103       0.6062      1.00000
    104       0.6223      1.00000
    105       0.6554      1.00000
    106       0.7450      1.00000
    107       0.7501      1.00000
    108       0.7864      1.00000
    109       0.8674      1.00000
    110       0.9083      1.00000
    111       0.9337      1.00000
    112       0.9598      1.00000
    113       0.9936      1.00000
    114       1.0013      1.00000
    115       1.0617      1.00000
    116       1.1134      1.00000
    117       1.1507      1.00000
    118       1.1692      1.00000
    119       1.1864      1.00000
    120       1.3079      1.00000
    121       1.3806      1.00000
    122       1.4589      1.00000
    123       1.5025      1.00000
    124       1.5791      1.00000
    125       1.7251      1.00000
    126       1.7747      1.00000
    127       1.8137      1.00000
    128       1.8627      1.00000
    129       1.9143      1.00000
    130       1.9740      1.00000
    131       2.0259      1.00000
    132       2.1169      1.00000
    133       2.1658      1.00000
    134       2.2577      1.00000
    135       2.3019      1.00000
    136       2.3245      1.00000
    137       2.3491      1.00000
    138       2.4080      1.00000
    139       2.5074      1.00000
    140       2.5261      1.00000
    141       2.5791      1.00000
    142       2.6340      1.00000
    143       2.6383      1.00000
    144       2.6734      1.00000
    145       2.7439      1.00000
    146       2.8109      1.00000
    147       2.9017      1.00000
    148       2.9910      1.00000
    149       3.0163      1.00000
    150       3.1366      1.00000
    151       3.1659      1.00000
    152       3.1908      1.00000
    153       3.4020      1.00000
    154       5.2422      1.00000
    155       5.5983      1.00000
    156       5.7102      1.00000
    157       5.8910      0.99995
    158       6.0727      0.10357
    159       6.1033      0.01670
    160       6.1984      0.00000
    161       6.3513      0.00000
    162       6.8047      0.00000
    163       6.8399      0.00000
    164       6.8686      0.00000
    165       6.9209      0.00000
    166       7.0759      0.00000
    167       7.1528      0.00000
    168       7.2206      0.00000
    169       7.2891      0.00000
    170       7.3069      0.00000
    171       7.3325      0.00000
    172       7.3809      0.00000
    173       7.3921      0.00000
    174       7.4133      0.00000
    175       7.4308      0.00000
    176       7.5488      0.00000
    177       7.5854      0.00000
    178       7.6024      0.00000
    179       7.7598      0.00000
    180       7.8509      0.00000
    181       7.9011      0.00000
    182       7.9559      0.00000
    183       8.0187      0.00000
    184       8.0384      0.00000
    185       8.2472      0.00000
    186       8.3327      0.00000
    187       8.6188      0.00000
    188       8.7814      0.00000
    189       8.8875      0.00000
    190       9.1076      0.00000
    191       9.2316      0.00000
    192       9.6048      0.00000
    193       9.7002      0.00000
    194       9.8768      0.00000
    195       9.9202      0.00000
    196       9.9850      0.00000
    197      10.1271      0.00000
    198      10.3380      0.00000
    199      10.3868      0.00000
    200      10.4300      0.00000
    201      10.4411      0.00000
    202      10.5581      0.00000
    203      10.5614      0.00000
    204      10.6811      0.00000
    205      10.9349      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9903      1.00000
      4     -53.9900      1.00000
      5     -53.9218      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2305      1.00000
     10     -30.2286      1.00000
     11     -30.1939      1.00000
     12     -30.1904      1.00000
     13     -30.1888      1.00000
     14     -30.1887      1.00000
     15     -30.1856      1.00000
     16     -30.1853      1.00000
     17     -30.1850      1.00000
     18     -30.1812      1.00000
     19     -30.1636      1.00000
     20     -30.1598      1.00000
     21     -30.1556      1.00000
     22     -30.1540      1.00000
     23     -30.1118      1.00000
     24     -30.1061      1.00000
     25     -30.1039      1.00000
     26     -30.0035      1.00000
     27     -30.0033      1.00000
     28     -29.9896      1.00000
     29     -29.9885      1.00000
     30     -29.2240      1.00000
     31     -29.0961      1.00000
     32     -29.0592      1.00000
     33     -21.5938      1.00000
     34     -21.5499      1.00000
     35     -21.5371      1.00000
     36     -21.5121      1.00000
     37     -21.4988      1.00000
     38     -21.4782      1.00000
     39     -21.2876      1.00000
     40     -21.2423      1.00000
     41     -13.4465      1.00000
     42     -13.3841      1.00000
     43     -13.3514      1.00000
     44     -13.2696      1.00000
     45     -13.2104      1.00000
     46     -13.1014      1.00000
     47     -12.9781      1.00000
     48     -12.8905      1.00000
     49     -12.7805      1.00000
     50     -12.6771      1.00000
     51     -12.6624      1.00000
     52     -12.6462      1.00000
     53     -12.6301      1.00000
     54     -12.6234      1.00000
     55     -12.5912      1.00000
     56     -12.5654      1.00000
     57     -12.5433      1.00000
     58     -12.5223      1.00000
     59     -12.5172      1.00000
     60     -12.4979      1.00000
     61     -12.4737      1.00000
     62     -12.4468      1.00000
     63      -7.2136      1.00000
     64      -7.1343      1.00000
     65      -7.0791      1.00000
     66      -6.9678      1.00000
     67      -6.9511      1.00000
     68      -6.8911      1.00000
     69      -6.8444      1.00000
     70      -6.8349      1.00000
     71      -6.8091      1.00000
     72      -6.7951      1.00000
     73      -6.7605      1.00000
     74      -6.7350      1.00000
     75      -6.7196      1.00000
     76      -6.6732      1.00000
     77      -6.6647      1.00000
     78      -6.6269      1.00000
     79      -6.6118      1.00000
     80      -6.5989      1.00000
     81      -6.5860      1.00000
     82      -6.5137      1.00000
     83      -6.4859      1.00000
     84      -6.4578      1.00000
     85      -6.4349      1.00000
     86      -6.4042      1.00000
     87      -0.6973      1.00000
     88      -0.5514      1.00000
     89      -0.4729      1.00000
     90      -0.3769      1.00000
     91      -0.2683      1.00000
     92      -0.1072      1.00000
     93      -0.0339      1.00000
     94       0.0111      1.00000
     95       0.0924      1.00000
     96       0.1268      1.00000
     97       0.1477      1.00000
     98       0.1917      1.00000
     99       0.2162      1.00000
    100       0.2437      1.00000
    101       0.2757      1.00000
    102       0.4381      1.00000
    103       0.4915      1.00000
    104       0.5896      1.00000
    105       0.6352      1.00000
    106       0.6558      1.00000
    107       0.7150      1.00000
    108       0.7304      1.00000
    109       0.7586      1.00000
    110       0.8364      1.00000
    111       0.8577      1.00000
    112       0.9035      1.00000
    113       0.9217      1.00000
    114       0.9651      1.00000
    115       1.0008      1.00000
    116       1.0679      1.00000
    117       1.0915      1.00000
    118       1.1217      1.00000
    119       1.2001      1.00000
    120       1.2179      1.00000
    121       1.2947      1.00000
    122       1.3430      1.00000
    123       1.3970      1.00000
    124       1.4798      1.00000
    125       1.5736      1.00000
    126       1.6738      1.00000
    127       1.7094      1.00000
    128       1.7626      1.00000
    129       1.9130      1.00000
    130       2.0028      1.00000
    131       2.0514      1.00000
    132       2.1036      1.00000
    133       2.1645      1.00000
    134       2.3001      1.00000
    135       2.3448      1.00000
    136       2.3774      1.00000
    137       2.4236      1.00000
    138       2.4449      1.00000
    139       2.5133      1.00000
    140       2.5386      1.00000
    141       2.5590      1.00000
    142       2.5716      1.00000
    143       2.6150      1.00000
    144       2.6717      1.00000
    145       2.7054      1.00000
    146       2.7496      1.00000
    147       2.8043      1.00000
    148       2.8489      1.00000
    149       2.9121      1.00000
    150       3.0527      1.00000
    151       3.0816      1.00000
    152       3.1146      1.00000
    153       3.2119      1.00000
    154       5.2470      1.00000
    155       5.6017      1.00000
    156       6.0694      0.12149
    157       6.1237      0.00342
    158       6.1709      0.00003
    159       6.3080      0.00000
    160       6.3719      0.00000
    161       6.4508      0.00000
    162       6.8138      0.00000
    163       6.8305      0.00000
    164       6.8970      0.00000
    165       6.9146      0.00000
    166       6.9708      0.00000
    167       7.0324      0.00000
    168       7.0679      0.00000
    169       7.1234      0.00000
    170       7.2158      0.00000
    171       7.2784      0.00000
    172       7.3129      0.00000
    173       7.3642      0.00000
    174       7.3752      0.00000
    175       7.4417      0.00000
    176       7.5410      0.00000
    177       7.5760      0.00000
    178       7.6336      0.00000
    179       7.6984      0.00000
    180       7.7822      0.00000
    181       7.8488      0.00000
    182       7.9609      0.00000
    183       8.2257      0.00000
    184       8.3702      0.00000
    185       8.5551      0.00000
    186       8.8470      0.00000
    187       8.9127      0.00000
    188       9.0340      0.00000
    189       9.1774      0.00000
    190       9.2956      0.00000
    191       9.3760      0.00000
    192       9.6035      0.00000
    193       9.7526      0.00000
    194       9.8530      0.00000
    195       9.9539      0.00000
    196      10.0086      0.00000
    197      10.1226      0.00000
    198      10.2368      0.00000
    199      10.3184      0.00000
    200      10.3633      0.00000
    201      10.4265      0.00000
    202      10.5747      0.00000
    203      10.6512      0.00000
    204      10.7241      0.00000
    205      10.7664      0.00000

 k-point     5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9903      1.00000
      4     -53.9900      1.00000
      5     -53.9218      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2305      1.00000
     10     -30.2286      1.00000
     11     -30.1939      1.00000
     12     -30.1904      1.00000
     13     -30.1888      1.00000
     14     -30.1887      1.00000
     15     -30.1856      1.00000
     16     -30.1853      1.00000
     17     -30.1850      1.00000
     18     -30.1812      1.00000
     19     -30.1636      1.00000
     20     -30.1598      1.00000
     21     -30.1556      1.00000
     22     -30.1540      1.00000
     23     -30.1118      1.00000
     24     -30.1061      1.00000
     25     -30.1039      1.00000
     26     -30.0035      1.00000
     27     -30.0033      1.00000
     28     -29.9896      1.00000
     29     -29.9885      1.00000
     30     -29.2240      1.00000
     31     -29.0961      1.00000
     32     -29.0592      1.00000
     33     -21.5938      1.00000
     34     -21.5499      1.00000
     35     -21.5371      1.00000
     36     -21.5121      1.00000
     37     -21.4988      1.00000
     38     -21.4782      1.00000
     39     -21.2876      1.00000
     40     -21.2423      1.00000
     41     -13.4465      1.00000
     42     -13.3841      1.00000
     43     -13.3514      1.00000
     44     -13.2696      1.00000
     45     -13.2104      1.00000
     46     -13.1014      1.00000
     47     -12.9781      1.00000
     48     -12.8905      1.00000
     49     -12.7805      1.00000
     50     -12.6771      1.00000
     51     -12.6624      1.00000
     52     -12.6462      1.00000
     53     -12.6301      1.00000
     54     -12.6234      1.00000
     55     -12.5912      1.00000
     56     -12.5654      1.00000
     57     -12.5433      1.00000
     58     -12.5223      1.00000
     59     -12.5172      1.00000
     60     -12.4979      1.00000
     61     -12.4737      1.00000
     62     -12.4468      1.00000
     63      -7.2136      1.00000
     64      -7.1343      1.00000
     65      -7.0791      1.00000
     66      -6.9678      1.00000
     67      -6.9511      1.00000
     68      -6.8911      1.00000
     69      -6.8444      1.00000
     70      -6.8349      1.00000
     71      -6.8091      1.00000
     72      -6.7951      1.00000
     73      -6.7605      1.00000
     74      -6.7350      1.00000
     75      -6.7196      1.00000
     76      -6.6732      1.00000
     77      -6.6647      1.00000
     78      -6.6269      1.00000
     79      -6.6118      1.00000
     80      -6.5989      1.00000
     81      -6.5860      1.00000
     82      -6.5137      1.00000
     83      -6.4859      1.00000
     84      -6.4578      1.00000
     85      -6.4349      1.00000
     86      -6.4042      1.00000
     87      -0.6973      1.00000
     88      -0.5514      1.00000
     89      -0.4729      1.00000
     90      -0.3769      1.00000
     91      -0.2683      1.00000
     92      -0.1072      1.00000
     93      -0.0339      1.00000
     94       0.0111      1.00000
     95       0.0924      1.00000
     96       0.1268      1.00000
     97       0.1477      1.00000
     98       0.1917      1.00000
     99       0.2162      1.00000
    100       0.2437      1.00000
    101       0.2757      1.00000
    102       0.4381      1.00000
    103       0.4915      1.00000
    104       0.5896      1.00000
    105       0.6352      1.00000
    106       0.6558      1.00000
    107       0.7150      1.00000
    108       0.7304      1.00000
    109       0.7586      1.00000
    110       0.8364      1.00000
    111       0.8577      1.00000
    112       0.9035      1.00000
    113       0.9217      1.00000
    114       0.9651      1.00000
    115       1.0008      1.00000
    116       1.0679      1.00000
    117       1.0915      1.00000
    118       1.1217      1.00000
    119       1.2001      1.00000
    120       1.2179      1.00000
    121       1.2947      1.00000
    122       1.3430      1.00000
    123       1.3970      1.00000
    124       1.4798      1.00000
    125       1.5736      1.00000
    126       1.6738      1.00000
    127       1.7094      1.00000
    128       1.7626      1.00000
    129       1.9130      1.00000
    130       2.0028      1.00000
    131       2.0514      1.00000
    132       2.1036      1.00000
    133       2.1645      1.00000
    134       2.3001      1.00000
    135       2.3448      1.00000
    136       2.3774      1.00000
    137       2.4236      1.00000
    138       2.4449      1.00000
    139       2.5133      1.00000
    140       2.5386      1.00000
    141       2.5590      1.00000
    142       2.5716      1.00000
    143       2.6150      1.00000
    144       2.6717      1.00000
    145       2.7054      1.00000
    146       2.7496      1.00000
    147       2.8043      1.00000
    148       2.8489      1.00000
    149       2.9121      1.00000
    150       3.0527      1.00000
    151       3.0816      1.00000
    152       3.1146      1.00000
    153       3.2119      1.00000
    154       5.2470      1.00000
    155       5.6017      1.00000
    156       6.0694      0.12148
    157       6.1237      0.00342
    158       6.1709      0.00003
    159       6.3080      0.00000
    160       6.3719      0.00000
    161       6.4507      0.00000
    162       6.8139      0.00000
    163       6.8306      0.00000
    164       6.8970      0.00000
    165       6.9146      0.00000
    166       6.9708      0.00000
    167       7.0324      0.00000
    168       7.0679      0.00000
    169       7.1235      0.00000
    170       7.2158      0.00000
    171       7.2784      0.00000
    172       7.3129      0.00000
    173       7.3642      0.00000
    174       7.3752      0.00000
    175       7.4417      0.00000
    176       7.5410      0.00000
    177       7.5760      0.00000
    178       7.6336      0.00000
    179       7.6984      0.00000
    180       7.7822      0.00000
    181       7.8488      0.00000
    182       7.9609      0.00000
    183       8.2257      0.00000
    184       8.3702      0.00000
    185       8.5551      0.00000
    186       8.8470      0.00000
    187       8.9127      0.00000
    188       9.0340      0.00000
    189       9.1774      0.00000
    190       9.2956      0.00000
    191       9.3760      0.00000
    192       9.6035      0.00000
    193       9.7526      0.00000
    194       9.8530      0.00000
    195       9.9539      0.00000
    196      10.0086      0.00000
    197      10.1226      0.00000
    198      10.2368      0.00000
    199      10.3184      0.00000
    200      10.3633      0.00000
    201      10.4265      0.00000
    202      10.5741      0.00000
    203      10.6668      0.00000
    204      10.7222      0.00000
    205      10.7884      0.00000

 k-point     6 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9903      1.00000
      4     -53.9899      1.00000
      5     -53.9217      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2305      1.00000
     10     -30.2286      1.00000
     11     -30.1942      1.00000
     12     -30.1903      1.00000
     13     -30.1890      1.00000
     14     -30.1884      1.00000
     15     -30.1880      1.00000
     16     -30.1873      1.00000
     17     -30.1869      1.00000
     18     -30.1814      1.00000
     19     -30.1638      1.00000
     20     -30.1599      1.00000
     21     -30.1555      1.00000
     22     -30.1538      1.00000
     23     -30.1118      1.00000
     24     -30.1061      1.00000
     25     -30.1003      1.00000
     26     -30.0019      1.00000
     27     -30.0017      1.00000
     28     -29.9895      1.00000
     29     -29.9886      1.00000
     30     -29.2237      1.00000
     31     -29.0961      1.00000
     32     -29.0592      1.00000
     33     -21.6133      1.00000
     34     -21.5529      1.00000
     35     -21.5299      1.00000
     36     -21.5266      1.00000
     37     -21.4823      1.00000
     38     -21.4637      1.00000
     39     -21.3023      1.00000
     40     -21.2269      1.00000
     41     -13.4900      1.00000
     42     -13.4484      1.00000
     43     -13.3953      1.00000
     44     -13.3343      1.00000
     45     -13.2070      1.00000
     46     -13.1001      1.00000
     47     -13.0071      1.00000
     48     -12.8129      1.00000
     49     -12.6921      1.00000
     50     -12.6613      1.00000
     51     -12.6334      1.00000
     52     -12.6329      1.00000
     53     -12.6205      1.00000
     54     -12.6159      1.00000
     55     -12.6105      1.00000
     56     -12.5518      1.00000
     57     -12.5406      1.00000
     58     -12.5355      1.00000
     59     -12.5330      1.00000
     60     -12.4945      1.00000
     61     -12.4514      1.00000
     62     -12.4054      1.00000
     63      -7.3077      1.00000
     64      -7.2210      1.00000
     65      -7.1531      1.00000
     66      -7.0402      1.00000
     67      -6.9256      1.00000
     68      -6.8866      1.00000
     69      -6.7976      1.00000
     70      -6.7820      1.00000
     71      -6.7575      1.00000
     72      -6.7445      1.00000
     73      -6.7417      1.00000
     74      -6.7311      1.00000
     75      -6.7078      1.00000
     76      -6.6637      1.00000
     77      -6.6555      1.00000
     78      -6.6261      1.00000
     79      -6.6033      1.00000
     80      -6.5991      1.00000
     81      -6.5686      1.00000
     82      -6.5321      1.00000
     83      -6.4443      1.00000
     84      -6.4329      1.00000
     85      -6.4202      1.00000
     86      -6.3629      1.00000
     87      -0.8734      1.00000
     88      -0.7035      1.00000
     89      -0.5949      1.00000
     90      -0.4906      1.00000
     91      -0.4156      1.00000
     92      -0.2714      1.00000
     93      -0.0985      1.00000
     94      -0.0808      1.00000
     95      -0.0656      1.00000
     96      -0.0337      1.00000
     97       0.0054      1.00000
     98       0.0490      1.00000
     99       0.0837      1.00000
    100       0.1716      1.00000
    101       0.1977      1.00000
    102       0.5086      1.00000
    103       0.6060      1.00000
    104       0.6221      1.00000
    105       0.6553      1.00000
    106       0.7458      1.00000
    107       0.7494      1.00000
    108       0.7860      1.00000
    109       0.8671      1.00000
    110       0.9088      1.00000
    111       0.9337      1.00000
    112       0.9595      1.00000
    113       0.9931      1.00000
    114       1.0011      1.00000
    115       1.0612      1.00000
    116       1.1133      1.00000
    117       1.1506      1.00000
    118       1.1695      1.00000
    119       1.1861      1.00000
    120       1.3078      1.00000
    121       1.3805      1.00000
    122       1.4587      1.00000
    123       1.5034      1.00000
    124       1.5789      1.00000
    125       1.7250      1.00000
    126       1.7745      1.00000
    127       1.8135      1.00000
    128       1.8627      1.00000
    129       1.9139      1.00000
    130       1.9744      1.00000
    131       2.0264      1.00000
    132       2.1167      1.00000
    133       2.1658      1.00000
    134       2.2578      1.00000
    135       2.3021      1.00000
    136       2.3246      1.00000
    137       2.3493      1.00000
    138       2.4082      1.00000
    139       2.5076      1.00000
    140       2.5263      1.00000
    141       2.5789      1.00000
    142       2.6343      1.00000
    143       2.6382      1.00000
    144       2.6732      1.00000
    145       2.7437      1.00000
    146       2.8111      1.00000
    147       2.9016      1.00000
    148       2.9908      1.00000
    149       3.0162      1.00000
    150       3.1366      1.00000
    151       3.1658      1.00000
    152       3.1911      1.00000
    153       3.4014      1.00000
    154       5.2421      1.00000
    155       5.5986      1.00000
    156       5.7095      1.00000
    157       5.8905      0.99995
    158       6.0736      0.09903
    159       6.1037      0.01625
    160       6.1991      0.00000
    161       6.3512      0.00000
    162       6.8059      0.00000
    163       6.8410      0.00000
    164       6.8700      0.00000
    165       6.9217      0.00000
    166       7.0747      0.00000
    167       7.1513      0.00000
    168       7.2202      0.00000
    169       7.2884      0.00000
    170       7.3065      0.00000
    171       7.3327      0.00000
    172       7.3804      0.00000
    173       7.3917      0.00000
    174       7.4138      0.00000
    175       7.4300      0.00000
    176       7.5484      0.00000
    177       7.5849      0.00000
    178       7.6032      0.00000
    179       7.7587      0.00000
    180       7.8508      0.00000
    181       7.9011      0.00000
    182       7.9558      0.00000
    183       8.0188      0.00000
    184       8.0381      0.00000
    185       8.2473      0.00000
    186       8.3327      0.00000
    187       8.6195      0.00000
    188       8.7815      0.00000
    189       8.8877      0.00000
    190       9.1083      0.00000
    191       9.2322      0.00000
    192       9.6055      0.00000
    193       9.7001      0.00000
    194       9.8769      0.00000
    195       9.9211      0.00000
    196       9.9855      0.00000
    197      10.1272      0.00000
    198      10.3378      0.00000
    199      10.3873      0.00000
    200      10.4299      0.00000
    201      10.4414      0.00000
    202      10.5584      0.00000
    203      10.5614      0.00000
    204      10.6788      0.00000
    205      10.9358      0.00000

 k-point     7 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9903      1.00000
      4     -53.9899      1.00000
      5     -53.9218      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2305      1.00000
     10     -30.2286      1.00000
     11     -30.1939      1.00000
     12     -30.1901      1.00000
     13     -30.1888      1.00000
     14     -30.1886      1.00000
     15     -30.1856      1.00000
     16     -30.1852      1.00000
     17     -30.1850      1.00000
     18     -30.1815      1.00000
     19     -30.1638      1.00000
     20     -30.1599      1.00000
     21     -30.1555      1.00000
     22     -30.1538      1.00000
     23     -30.1118      1.00000
     24     -30.1061      1.00000
     25     -30.1039      1.00000
     26     -30.0035      1.00000
     27     -30.0033      1.00000
     28     -29.9895      1.00000
     29     -29.9886      1.00000
     30     -29.2241      1.00000
     31     -29.0961      1.00000
     32     -29.0592      1.00000
     33     -21.5938      1.00000
     34     -21.5499      1.00000
     35     -21.5369      1.00000
     36     -21.5123      1.00000
     37     -21.4986      1.00000
     38     -21.4784      1.00000
     39     -21.2876      1.00000
     40     -21.2423      1.00000
     41     -13.4464      1.00000
     42     -13.3838      1.00000
     43     -13.3514      1.00000
     44     -13.2694      1.00000
     45     -13.2103      1.00000
     46     -13.1014      1.00000
     47     -12.9783      1.00000
     48     -12.8907      1.00000
     49     -12.7808      1.00000
     50     -12.6772      1.00000
     51     -12.6622      1.00000
     52     -12.6463      1.00000
     53     -12.6300      1.00000
     54     -12.6233      1.00000
     55     -12.5912      1.00000
     56     -12.5658      1.00000
     57     -12.5435      1.00000
     58     -12.5220      1.00000
     59     -12.5171      1.00000
     60     -12.4983      1.00000
     61     -12.4731      1.00000
     62     -12.4469      1.00000
     63      -7.2138      1.00000
     64      -7.1338      1.00000
     65      -7.0792      1.00000
     66      -6.9677      1.00000
     67      -6.9507      1.00000
     68      -6.8910      1.00000
     69      -6.8443      1.00000
     70      -6.8347      1.00000
     71      -6.8093      1.00000
     72      -6.7952      1.00000
     73      -6.7606      1.00000
     74      -6.7352      1.00000
     75      -6.7197      1.00000
     76      -6.6732      1.00000
     77      -6.6648      1.00000
     78      -6.6273      1.00000
     79      -6.6118      1.00000
     80      -6.5988      1.00000
     81      -6.5859      1.00000
     82      -6.5137      1.00000
     83      -6.4860      1.00000
     84      -6.4579      1.00000
     85      -6.4348      1.00000
     86      -6.4041      1.00000
     87      -0.6965      1.00000
     88      -0.5505      1.00000
     89      -0.4718      1.00000
     90      -0.3767      1.00000
     91      -0.2684      1.00000
     92      -0.1072      1.00000
     93      -0.0343      1.00000
     94       0.0110      1.00000
     95       0.0929      1.00000
     96       0.1271      1.00000
     97       0.1476      1.00000
     98       0.1915      1.00000
     99       0.2163      1.00000
    100       0.2433      1.00000
    101       0.2750      1.00000
    102       0.4384      1.00000
    103       0.4916      1.00000
    104       0.5899      1.00000
    105       0.6352      1.00000
    106       0.6557      1.00000
    107       0.7148      1.00000
    108       0.7301      1.00000
    109       0.7583      1.00000
    110       0.8359      1.00000
    111       0.8574      1.00000
    112       0.9031      1.00000
    113       0.9215      1.00000
    114       0.9650      1.00000
    115       1.0010      1.00000
    116       1.0678      1.00000
    117       1.0913      1.00000
    118       1.1223      1.00000
    119       1.1997      1.00000
    120       1.2183      1.00000
    121       1.2944      1.00000
    122       1.3429      1.00000
    123       1.3966      1.00000
    124       1.4790      1.00000
    125       1.5732      1.00000
    126       1.6735      1.00000
    127       1.7093      1.00000
    128       1.7624      1.00000
    129       1.9131      1.00000
    130       2.0028      1.00000
    131       2.0514      1.00000
    132       2.1041      1.00000
    133       2.1648      1.00000
    134       2.3000      1.00000
    135       2.3449      1.00000
    136       2.3777      1.00000
    137       2.4239      1.00000
    138       2.4452      1.00000
    139       2.5133      1.00000
    140       2.5389      1.00000
    141       2.5591      1.00000
    142       2.5715      1.00000
    143       2.6150      1.00000
    144       2.6717      1.00000
    145       2.7056      1.00000
    146       2.7497      1.00000
    147       2.8042      1.00000
    148       2.8490      1.00000
    149       2.9121      1.00000
    150       3.0530      1.00000
    151       3.0817      1.00000
    152       3.1145      1.00000
    153       3.2118      1.00000
    154       5.2469      1.00000
    155       5.6019      1.00000
    156       6.0692      0.12230
    157       6.1236      0.00345
    158       6.1704      0.00003
    159       6.3087      0.00000
    160       6.3719      0.00000
    161       6.4514      0.00000
    162       6.8147      0.00000
    163       6.8314      0.00000
    164       6.8973      0.00000
    165       6.9149      0.00000
    166       6.9715      0.00000
    167       7.0324      0.00000
    168       7.0684      0.00000
    169       7.1240      0.00000
    170       7.2148      0.00000
    171       7.2773      0.00000
    172       7.3114      0.00000
    173       7.3639      0.00000
    174       7.3757      0.00000
    175       7.4418      0.00000
    176       7.5406      0.00000
    177       7.5749      0.00000
    178       7.6331      0.00000
    179       7.6978      0.00000
    180       7.7822      0.00000
    181       7.8480      0.00000
    182       7.9600      0.00000
    183       8.2251      0.00000
    184       8.3714      0.00000
    185       8.5559      0.00000
    186       8.8475      0.00000
    187       8.9134      0.00000
    188       9.0350      0.00000
    189       9.1772      0.00000
    190       9.2956      0.00000
    191       9.3765      0.00000
    192       9.6040      0.00000
    193       9.7525      0.00000
    194       9.8532      0.00000
    195       9.9549      0.00000
    196      10.0096      0.00000
    197      10.1226      0.00000
    198      10.2368      0.00000
    199      10.3183      0.00000
    200      10.3633      0.00000
    201      10.4271      0.00000
    202      10.5742      0.00000
    203      10.6587      0.00000
    204      10.7195      0.00000
    205      10.7700      0.00000

 k-point     8 :      -0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9903      1.00000
      4     -53.9899      1.00000
      5     -53.9218      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2305      1.00000
     10     -30.2286      1.00000
     11     -30.1939      1.00000
     12     -30.1901      1.00000
     13     -30.1888      1.00000
     14     -30.1886      1.00000
     15     -30.1856      1.00000
     16     -30.1852      1.00000
     17     -30.1850      1.00000
     18     -30.1815      1.00000
     19     -30.1638      1.00000
     20     -30.1599      1.00000
     21     -30.1555      1.00000
     22     -30.1538      1.00000
     23     -30.1118      1.00000
     24     -30.1061      1.00000
     25     -30.1039      1.00000
     26     -30.0035      1.00000
     27     -30.0033      1.00000
     28     -29.9895      1.00000
     29     -29.9886      1.00000
     30     -29.2241      1.00000
     31     -29.0961      1.00000
     32     -29.0592      1.00000
     33     -21.5938      1.00000
     34     -21.5499      1.00000
     35     -21.5369      1.00000
     36     -21.5123      1.00000
     37     -21.4986      1.00000
     38     -21.4784      1.00000
     39     -21.2876      1.00000
     40     -21.2423      1.00000
     41     -13.4464      1.00000
     42     -13.3838      1.00000
     43     -13.3514      1.00000
     44     -13.2694      1.00000
     45     -13.2103      1.00000
     46     -13.1014      1.00000
     47     -12.9783      1.00000
     48     -12.8907      1.00000
     49     -12.7808      1.00000
     50     -12.6772      1.00000
     51     -12.6622      1.00000
     52     -12.6463      1.00000
     53     -12.6300      1.00000
     54     -12.6233      1.00000
     55     -12.5912      1.00000
     56     -12.5658      1.00000
     57     -12.5435      1.00000
     58     -12.5220      1.00000
     59     -12.5171      1.00000
     60     -12.4983      1.00000
     61     -12.4731      1.00000
     62     -12.4469      1.00000
     63      -7.2138      1.00000
     64      -7.1338      1.00000
     65      -7.0792      1.00000
     66      -6.9678      1.00000
     67      -6.9507      1.00000
     68      -6.8910      1.00000
     69      -6.8443      1.00000
     70      -6.8347      1.00000
     71      -6.8093      1.00000
     72      -6.7952      1.00000
     73      -6.7606      1.00000
     74      -6.7352      1.00000
     75      -6.7197      1.00000
     76      -6.6732      1.00000
     77      -6.6648      1.00000
     78      -6.6273      1.00000
     79      -6.6118      1.00000
     80      -6.5988      1.00000
     81      -6.5859      1.00000
     82      -6.5137      1.00000
     83      -6.4860      1.00000
     84      -6.4579      1.00000
     85      -6.4348      1.00000
     86      -6.4041      1.00000
     87      -0.6965      1.00000
     88      -0.5505      1.00000
     89      -0.4718      1.00000
     90      -0.3767      1.00000
     91      -0.2684      1.00000
     92      -0.1072      1.00000
     93      -0.0343      1.00000
     94       0.0110      1.00000
     95       0.0929      1.00000
     96       0.1271      1.00000
     97       0.1476      1.00000
     98       0.1915      1.00000
     99       0.2163      1.00000
    100       0.2433      1.00000
    101       0.2750      1.00000
    102       0.4384      1.00000
    103       0.4916      1.00000
    104       0.5899      1.00000
    105       0.6352      1.00000
    106       0.6557      1.00000
    107       0.7148      1.00000
    108       0.7301      1.00000
    109       0.7583      1.00000
    110       0.8359      1.00000
    111       0.8574      1.00000
    112       0.9031      1.00000
    113       0.9215      1.00000
    114       0.9650      1.00000
    115       1.0010      1.00000
    116       1.0678      1.00000
    117       1.0913      1.00000
    118       1.1223      1.00000
    119       1.1997      1.00000
    120       1.2183      1.00000
    121       1.2944      1.00000
    122       1.3429      1.00000
    123       1.3966      1.00000
    124       1.4790      1.00000
    125       1.5732      1.00000
    126       1.6735      1.00000
    127       1.7093      1.00000
    128       1.7624      1.00000
    129       1.9131      1.00000
    130       2.0028      1.00000
    131       2.0514      1.00000
    132       2.1041      1.00000
    133       2.1648      1.00000
    134       2.3000      1.00000
    135       2.3449      1.00000
    136       2.3777      1.00000
    137       2.4239      1.00000
    138       2.4452      1.00000
    139       2.5133      1.00000
    140       2.5389      1.00000
    141       2.5591      1.00000
    142       2.5715      1.00000
    143       2.6150      1.00000
    144       2.6717      1.00000
    145       2.7056      1.00000
    146       2.7497      1.00000
    147       2.8042      1.00000
    148       2.8490      1.00000
    149       2.9121      1.00000
    150       3.0530      1.00000
    151       3.0817      1.00000
    152       3.1145      1.00000
    153       3.2118      1.00000
    154       5.2469      1.00000
    155       5.6019      1.00000
    156       6.0692      0.12226
    157       6.1236      0.00345
    158       6.1704      0.00003
    159       6.3087      0.00000
    160       6.3719      0.00000
    161       6.4514      0.00000
    162       6.8147      0.00000
    163       6.8314      0.00000
    164       6.8973      0.00000
    165       6.9149      0.00000
    166       6.9715      0.00000
    167       7.0324      0.00000
    168       7.0684      0.00000
    169       7.1240      0.00000
    170       7.2148      0.00000
    171       7.2773      0.00000
    172       7.3114      0.00000
    173       7.3639      0.00000
    174       7.3757      0.00000
    175       7.4418      0.00000
    176       7.5406      0.00000
    177       7.5749      0.00000
    178       7.6331      0.00000
    179       7.6978      0.00000
    180       7.7822      0.00000
    181       7.8480      0.00000
    182       7.9600      0.00000
    183       8.2251      0.00000
    184       8.3714      0.00000
    185       8.5559      0.00000
    186       8.8475      0.00000
    187       8.9134      0.00000
    188       9.0350      0.00000
    189       9.1772      0.00000
    190       9.2956      0.00000
    191       9.3765      0.00000
    192       9.6040      0.00000
    193       9.7525      0.00000
    194       9.8532      0.00000
    195       9.9549      0.00000
    196      10.0096      0.00000
    197      10.1227      0.00000
    198      10.2368      0.00000
    199      10.3183      0.00000
    200      10.3633      0.00000
    201      10.4271      0.00000
    202      10.5745      0.00000
    203      10.6494      0.00000
    204      10.7197      0.00000
    205      10.7655      0.00000

 k-point     9 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9903      1.00000
      4     -53.9899      1.00000
      5     -53.9217      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2300      1.00000
     10     -30.2283      1.00000
     11     -30.1941      1.00000
     12     -30.1890      1.00000
     13     -30.1885      1.00000
     14     -30.1883      1.00000
     15     -30.1873      1.00000
     16     -30.1870      1.00000
     17     -30.1821      1.00000
     18     -30.1806      1.00000
     19     -30.1645      1.00000
     20     -30.1623      1.00000
     21     -30.1551      1.00000
     22     -30.1547      1.00000
     23     -30.1128      1.00000
     24     -30.1102      1.00000
     25     -30.1003      1.00000
     26     -30.0019      1.00000
     27     -30.0017      1.00000
     28     -29.9897      1.00000
     29     -29.9894      1.00000
     30     -29.2237      1.00000
     31     -29.0961      1.00000
     32     -29.0592      1.00000
     33     -21.5981      1.00000
     34     -21.5515      1.00000
     35     -21.5399      1.00000
     36     -21.5199      1.00000
     37     -21.4813      1.00000
     38     -21.4728      1.00000
     39     -21.3065      1.00000
     40     -21.2294      1.00000
     41     -13.4631      1.00000
     42     -13.3898      1.00000
     43     -13.3820      1.00000
     44     -13.2675      1.00000
     45     -13.1775      1.00000
     46     -13.1228      1.00000
     47     -13.0399      1.00000
     48     -12.8405      1.00000
     49     -12.7697      1.00000
     50     -12.6833      1.00000
     51     -12.6408      1.00000
     52     -12.6237      1.00000
     53     -12.6232      1.00000
     54     -12.6088      1.00000
     55     -12.5957      1.00000
     56     -12.5560      1.00000
     57     -12.5537      1.00000
     58     -12.5409      1.00000
     59     -12.5209      1.00000
     60     -12.5129      1.00000
     61     -12.4743      1.00000
     62     -12.4113      1.00000
     63      -7.2182      1.00000
     64      -7.1832      1.00000
     65      -7.0035      1.00000
     66      -6.9919      1.00000
     67      -6.9718      1.00000
     68      -6.9381      1.00000
     69      -6.8269      1.00000
     70      -6.8244      1.00000
     71      -6.8194      1.00000
     72      -6.7753      1.00000
     73      -6.7676      1.00000
     74      -6.7390      1.00000
     75      -6.7179      1.00000
     76      -6.7171      1.00000
     77      -6.6562      1.00000
     78      -6.6489      1.00000
     79      -6.6039      1.00000
     80      -6.5954      1.00000
     81      -6.5373      1.00000
     82      -6.5045      1.00000
     83      -6.4775      1.00000
     84      -6.4520      1.00000
     85      -6.4196      1.00000
     86      -6.3782      1.00000
     87      -0.7418      1.00000
     88      -0.6248      1.00000
     89      -0.5798      1.00000
     90      -0.5140      1.00000
     91      -0.2722      1.00000
     92      -0.1233      1.00000
     93      -0.0578      1.00000
     94       0.0460      1.00000
     95       0.0547      1.00000
     96       0.1014      1.00000
     97       0.1398      1.00000
     98       0.1594      1.00000
     99       0.1944      1.00000
    100       0.2261      1.00000
    101       0.2619      1.00000
    102       0.4625      1.00000
    103       0.4792      1.00000
    104       0.6349      1.00000
    105       0.6403      1.00000
    106       0.6640      1.00000
    107       0.7326      1.00000
    108       0.7366      1.00000
    109       0.7868      1.00000
    110       0.8521      1.00000
    111       0.8688      1.00000
    112       0.8968      1.00000
    113       0.9379      1.00000
    114       0.9452      1.00000
    115       0.9946      1.00000
    116       1.0859      1.00000
    117       1.1438      1.00000
    118       1.1440      1.00000
    119       1.1877      1.00000
    120       1.2769      1.00000
    121       1.2796      1.00000
    122       1.2803      1.00000
    123       1.4228      1.00000
    124       1.6271      1.00000
    125       1.6512      1.00000
    126       1.7050      1.00000
    127       1.8099      1.00000
    128       1.8500      1.00000
    129       1.8774      1.00000
    130       2.0258      1.00000
    131       2.0414      1.00000
    132       2.0679      1.00000
    133       2.1660      1.00000
    134       2.1709      1.00000
    135       2.3498      1.00000
    136       2.3995      1.00000
    137       2.4156      1.00000
    138       2.4812      1.00000
    139       2.5597      1.00000
    140       2.5628      1.00000
    141       2.5887      1.00000
    142       2.6029      1.00000
    143       2.6192      1.00000
    144       2.6248      1.00000
    145       2.7199      1.00000
    146       2.8108      1.00000
    147       2.8125      1.00000
    148       2.8425      1.00000
    149       2.9636      1.00000
    150       2.9890      1.00000
    151       3.0065      1.00000
    152       3.1581      1.00000
    153       3.2196      1.00000
    154       5.3107      1.00000
    155       5.8837      0.99998
    156       6.0673      0.13403
    157       6.1267      0.00265
    158       6.1594      0.00010
    159       6.1782      0.00001
    160       6.3070      0.00000
    161       6.4290      0.00000
    162       6.8045      0.00000
    163       6.8212      0.00000
    164       6.8312      0.00000
    165       6.8610      0.00000
    166       6.8925      0.00000
    167       6.9499      0.00000
    168       6.9902      0.00000
    169       7.1363      0.00000
    170       7.2692      0.00000
    171       7.3397      0.00000
    172       7.3588      0.00000
    173       7.4009      0.00000
    174       7.4067      0.00000
    175       7.4555      0.00000
    176       7.4583      0.00000
    177       7.5990      0.00000
    178       7.6062      0.00000
    179       7.7720      0.00000
    180       7.9402      0.00000
    181       7.9592      0.00000
    182       8.0272      0.00000
    183       8.0427      0.00000
    184       8.2528      0.00000
    185       8.2933      0.00000
    186       8.6212      0.00000
    187       8.6961      0.00000
    188       8.9678      0.00000
    189       9.0547      0.00000
    190       9.3486      0.00000
    191       9.3612      0.00000
    192       9.6083      0.00000
    193       9.6525      0.00000
    194       9.8815      0.00000
    195      10.1087      0.00000
    196      10.1671      0.00000
    197      10.1721      0.00000
    198      10.1789      0.00000
    199      10.2809      0.00000
    200      10.3287      0.00000
    201      10.3964      0.00000
    202      10.6038      0.00000
    203      10.6586      0.00000
    204      10.8438      0.00000
    205      10.8844      0.00000

 k-point    10 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9903      1.00000
      4     -53.9899      1.00000
      5     -53.9217      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2300      1.00000
     10     -30.2283      1.00000
     11     -30.1939      1.00000
     12     -30.1889      1.00000
     13     -30.1887      1.00000
     14     -30.1855      1.00000
     15     -30.1853      1.00000
     16     -30.1851      1.00000
     17     -30.1822      1.00000
     18     -30.1807      1.00000
     19     -30.1646      1.00000
     20     -30.1623      1.00000
     21     -30.1551      1.00000
     22     -30.1547      1.00000
     23     -30.1128      1.00000
     24     -30.1102      1.00000
     25     -30.1039      1.00000
     26     -30.0035      1.00000
     27     -30.0033      1.00000
     28     -29.9897      1.00000
     29     -29.9894      1.00000
     30     -29.2240      1.00000
     31     -29.0961      1.00000
     32     -29.0592      1.00000
     33     -21.5798      1.00000
     34     -21.5386      1.00000
     35     -21.5356      1.00000
     36     -21.5246      1.00000
     37     -21.4976      1.00000
     38     -21.4886      1.00000
     39     -21.2914      1.00000
     40     -21.2450      1.00000
     41     -13.4390      1.00000
     42     -13.3245      1.00000
     43     -13.3240      1.00000
     44     -13.2059      1.00000
     45     -13.1822      1.00000
     46     -13.0930      1.00000
     47     -13.0265      1.00000
     48     -12.8875      1.00000
     49     -12.8384      1.00000
     50     -12.6851      1.00000
     51     -12.6643      1.00000
     52     -12.6462      1.00000
     53     -12.6374      1.00000
     54     -12.6192      1.00000
     55     -12.6006      1.00000
     56     -12.5873      1.00000
     57     -12.5448      1.00000
     58     -12.5385      1.00000
     59     -12.5179      1.00000
     60     -12.5176      1.00000
     61     -12.4965      1.00000
     62     -12.4525      1.00000
     63      -7.1471      1.00000
     64      -7.1269      1.00000
     65      -6.9847      1.00000
     66      -6.9561      1.00000
     67      -6.9182      1.00000
     68      -6.9155      1.00000
     69      -6.9021      1.00000
     70      -6.8701      1.00000
     71      -6.8397      1.00000
     72      -6.8321      1.00000
     73      -6.8310      1.00000
     74      -6.8033      1.00000
     75      -6.7720      1.00000
     76      -6.7526      1.00000
     77      -6.7148      1.00000
     78      -6.6969      1.00000
     79      -6.6160      1.00000
     80      -6.5758      1.00000
     81      -6.4957      1.00000
     82      -6.4660      1.00000
     83      -6.4632      1.00000
     84      -6.3883      1.00000
     85      -6.3758      1.00000
     86      -6.3639      1.00000
     87      -0.5333      1.00000
     88      -0.4581      1.00000
     89      -0.3441      1.00000
     90      -0.3285      1.00000
     91      -0.1993      1.00000
     92      -0.1094      1.00000
     93      -0.1075      1.00000
     94       0.0544      1.00000
     95       0.1589      1.00000
     96       0.2026      1.00000
     97       0.2389      1.00000
     98       0.2570      1.00000
     99       0.2696      1.00000
    100       0.3037      1.00000
    101       0.3654      1.00000
    102       0.3880      1.00000
    103       0.4927      1.00000
    104       0.5390      1.00000
    105       0.5721      1.00000
    106       0.6293      1.00000
    107       0.7512      1.00000
    108       0.7642      1.00000
    109       0.7850      1.00000
    110       0.8184      1.00000
    111       0.8250      1.00000
    112       0.8688      1.00000
    113       0.9004      1.00000
    114       0.9509      1.00000
    115       0.9837      1.00000
    116       1.0122      1.00000
    117       1.0946      1.00000
    118       1.1014      1.00000
    119       1.2015      1.00000
    120       1.2260      1.00000
    121       1.2851      1.00000
    122       1.3179      1.00000
    123       1.3581      1.00000
    124       1.3641      1.00000
    125       1.4277      1.00000
    126       1.4517      1.00000
    127       1.6045      1.00000
    128       1.6757      1.00000
    129       1.7221      1.00000
    130       1.8056      1.00000
    131       1.9087      1.00000
    132       2.0502      1.00000
    133       2.1327      1.00000
    134       2.2354      1.00000
    135       2.4540      1.00000
    136       2.4683      1.00000
    137       2.5383      1.00000
    138       2.5617      1.00000
    139       2.5641      1.00000
    140       2.5938      1.00000
    141       2.6307      1.00000
    142       2.6426      1.00000
    143       2.6450      1.00000
    144       2.7069      1.00000
    145       2.7206      1.00000
    146       2.7412      1.00000
    147       2.7678      1.00000
    148       2.7955      1.00000
    149       2.9615      1.00000
    150       2.9735      1.00000
    151       2.9891      1.00000
    152       3.0670      1.00000
    153       3.1206      1.00000
    154       5.3063      1.00000
    155       5.7721      1.00000
    156       6.2469      0.00000
    157       6.3730      0.00000
    158       6.3807      0.00000
    159       6.3978      0.00000
    160       6.4365      0.00000
    161       6.4607      0.00000
    162       6.8344      0.00000
    163       6.8354      0.00000
    164       6.8961      0.00000
    165       6.9214      0.00000
    166       6.9464      0.00000
    167       6.9648      0.00000
    168       6.9813      0.00000
    169       7.0554      0.00000
    170       7.0948      0.00000
    171       7.1105      0.00000
    172       7.1717      0.00000
    173       7.1938      0.00000
    174       7.3083      0.00000
    175       7.3740      0.00000
    176       7.3772      0.00000
    177       7.5682      0.00000
    178       7.5873      0.00000
    179       7.7055      0.00000
    180       7.7955      0.00000
    181       8.3030      0.00000
    182       8.3759      0.00000
    183       8.3796      0.00000
    184       8.5406      0.00000
    185       8.6185      0.00000
    186       8.7983      0.00000
    187       8.9305      0.00000
    188       9.0973      0.00000
    189       9.2563      0.00000
    190       9.5132      0.00000
    191       9.5398      0.00000
    192       9.6066      0.00000
    193       9.8548      0.00000
    194       9.9415      0.00000
    195       9.9502      0.00000
    196       9.9924      0.00000
    197      10.1180      0.00000
    198      10.1593      0.00000
    199      10.2277      0.00000
    200      10.3690      0.00000
    201      10.4362      0.00000
    202      10.5907      0.00000
    203      10.6389      0.00000
    204      10.6517      0.00000
    205      10.7493      0.00000

 k-point    11 :      -0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9903      1.00000
      4     -53.9899      1.00000
      5     -53.9217      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2300      1.00000
     10     -30.2283      1.00000
     11     -30.1939      1.00000
     12     -30.1889      1.00000
     13     -30.1887      1.00000
     14     -30.1855      1.00000
     15     -30.1853      1.00000
     16     -30.1851      1.00000
     17     -30.1822      1.00000
     18     -30.1807      1.00000
     19     -30.1646      1.00000
     20     -30.1623      1.00000
     21     -30.1551      1.00000
     22     -30.1547      1.00000
     23     -30.1128      1.00000
     24     -30.1102      1.00000
     25     -30.1039      1.00000
     26     -30.0035      1.00000
     27     -30.0033      1.00000
     28     -29.9897      1.00000
     29     -29.9894      1.00000
     30     -29.2240      1.00000
     31     -29.0961      1.00000
     32     -29.0592      1.00000
     33     -21.5798      1.00000
     34     -21.5386      1.00000
     35     -21.5356      1.00000
     36     -21.5246      1.00000
     37     -21.4976      1.00000
     38     -21.4886      1.00000
     39     -21.2914      1.00000
     40     -21.2450      1.00000
     41     -13.4390      1.00000
     42     -13.3245      1.00000
     43     -13.3240      1.00000
     44     -13.2059      1.00000
     45     -13.1822      1.00000
     46     -13.0930      1.00000
     47     -13.0265      1.00000
     48     -12.8875      1.00000
     49     -12.8384      1.00000
     50     -12.6851      1.00000
     51     -12.6643      1.00000
     52     -12.6462      1.00000
     53     -12.6374      1.00000
     54     -12.6192      1.00000
     55     -12.6006      1.00000
     56     -12.5873      1.00000
     57     -12.5448      1.00000
     58     -12.5385      1.00000
     59     -12.5179      1.00000
     60     -12.5176      1.00000
     61     -12.4965      1.00000
     62     -12.4525      1.00000
     63      -7.1471      1.00000
     64      -7.1269      1.00000
     65      -6.9847      1.00000
     66      -6.9561      1.00000
     67      -6.9182      1.00000
     68      -6.9155      1.00000
     69      -6.9021      1.00000
     70      -6.8701      1.00000
     71      -6.8397      1.00000
     72      -6.8321      1.00000
     73      -6.8310      1.00000
     74      -6.8033      1.00000
     75      -6.7720      1.00000
     76      -6.7526      1.00000
     77      -6.7148      1.00000
     78      -6.6969      1.00000
     79      -6.6160      1.00000
     80      -6.5758      1.00000
     81      -6.4957      1.00000
     82      -6.4660      1.00000
     83      -6.4632      1.00000
     84      -6.3883      1.00000
     85      -6.3758      1.00000
     86      -6.3639      1.00000
     87      -0.5333      1.00000
     88      -0.4581      1.00000
     89      -0.3441      1.00000
     90      -0.3285      1.00000
     91      -0.1993      1.00000
     92      -0.1094      1.00000
     93      -0.1075      1.00000
     94       0.0544      1.00000
     95       0.1589      1.00000
     96       0.2026      1.00000
     97       0.2389      1.00000
     98       0.2570      1.00000
     99       0.2696      1.00000
    100       0.3037      1.00000
    101       0.3654      1.00000
    102       0.3880      1.00000
    103       0.4927      1.00000
    104       0.5390      1.00000
    105       0.5721      1.00000
    106       0.6293      1.00000
    107       0.7512      1.00000
    108       0.7642      1.00000
    109       0.7850      1.00000
    110       0.8184      1.00000
    111       0.8250      1.00000
    112       0.8688      1.00000
    113       0.9004      1.00000
    114       0.9509      1.00000
    115       0.9837      1.00000
    116       1.0122      1.00000
    117       1.0946      1.00000
    118       1.1014      1.00000
    119       1.2015      1.00000
    120       1.2260      1.00000
    121       1.2851      1.00000
    122       1.3179      1.00000
    123       1.3582      1.00000
    124       1.3641      1.00000
    125       1.4277      1.00000
    126       1.4517      1.00000
    127       1.6045      1.00000
    128       1.6757      1.00000
    129       1.7221      1.00000
    130       1.8056      1.00000
    131       1.9087      1.00000
    132       2.0502      1.00000
    133       2.1327      1.00000
    134       2.2354      1.00000
    135       2.4540      1.00000
    136       2.4683      1.00000
    137       2.5383      1.00000
    138       2.5617      1.00000
    139       2.5641      1.00000
    140       2.5938      1.00000
    141       2.6307      1.00000
    142       2.6426      1.00000
    143       2.6450      1.00000
    144       2.7069      1.00000
    145       2.7206      1.00000
    146       2.7412      1.00000
    147       2.7678      1.00000
    148       2.7955      1.00000
    149       2.9615      1.00000
    150       2.9735      1.00000
    151       2.9891      1.00000
    152       3.0670      1.00000
    153       3.1206      1.00000
    154       5.3063      1.00000
    155       5.7721      1.00000
    156       6.2469      0.00000
    157       6.3730      0.00000
    158       6.3807      0.00000
    159       6.3978      0.00000
    160       6.4365      0.00000
    161       6.4607      0.00000
    162       6.8344      0.00000
    163       6.8354      0.00000
    164       6.8961      0.00000
    165       6.9214      0.00000
    166       6.9464      0.00000
    167       6.9648      0.00000
    168       6.9813      0.00000
    169       7.0554      0.00000
    170       7.0948      0.00000
    171       7.1105      0.00000
    172       7.1717      0.00000
    173       7.1938      0.00000
    174       7.3083      0.00000
    175       7.3740      0.00000
    176       7.3772      0.00000
    177       7.5682      0.00000
    178       7.5873      0.00000
    179       7.7055      0.00000
    180       7.7955      0.00000
    181       8.3030      0.00000
    182       8.3759      0.00000
    183       8.3796      0.00000
    184       8.5406      0.00000
    185       8.6185      0.00000
    186       8.7983      0.00000
    187       8.9305      0.00000
    188       9.0973      0.00000
    189       9.2563      0.00000
    190       9.5132      0.00000
    191       9.5398      0.00000
    192       9.6066      0.00000
    193       9.8548      0.00000
    194       9.9415      0.00000
    195       9.9502      0.00000
    196       9.9924      0.00000
    197      10.1180      0.00000
    198      10.1593      0.00000
    199      10.2277      0.00000
    200      10.3690      0.00000
    201      10.4362      0.00000
    202      10.5908      0.00000
    203      10.6353      0.00000
    204      10.6663      0.00000
    205      10.7513      0.00000

 k-point    12 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9903      1.00000
      4     -53.9899      1.00000
      5     -53.9217      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2300      1.00000
     10     -30.2283      1.00000
     11     -30.1941      1.00000
     12     -30.1890      1.00000
     13     -30.1885      1.00000
     14     -30.1882      1.00000
     15     -30.1873      1.00000
     16     -30.1870      1.00000
     17     -30.1823      1.00000
     18     -30.1804      1.00000
     19     -30.1647      1.00000
     20     -30.1622      1.00000
     21     -30.1550      1.00000
     22     -30.1548      1.00000
     23     -30.1128      1.00000
     24     -30.1102      1.00000
     25     -30.1003      1.00000
     26     -30.0019      1.00000
     27     -30.0017      1.00000
     28     -29.9897      1.00000
     29     -29.9894      1.00000
     30     -29.2237      1.00000
     31     -29.0961      1.00000
     32     -29.0592      1.00000
     33     -21.5982      1.00000
     34     -21.5514      1.00000
     35     -21.5400      1.00000
     36     -21.5199      1.00000
     37     -21.4813      1.00000
     38     -21.4729      1.00000
     39     -21.3065      1.00000
     40     -21.2294      1.00000
     41     -13.4706      1.00000
     42     -13.3888      1.00000
     43     -13.3564      1.00000
     44     -13.2662      1.00000
     45     -13.2375      1.00000
     46     -13.0858      1.00000
     47     -13.0263      1.00000
     48     -12.8508      1.00000
     49     -12.7740      1.00000
     50     -12.6815      1.00000
     51     -12.6313      1.00000
     52     -12.6280      1.00000
     53     -12.6231      1.00000
     54     -12.6089      1.00000
     55     -12.5975      1.00000
     56     -12.5601      1.00000
     57     -12.5519      1.00000
     58     -12.5377      1.00000
     59     -12.5235      1.00000
     60     -12.5174      1.00000
     61     -12.4696      1.00000
     62     -12.4114      1.00000
     63      -7.2052      1.00000
     64      -7.1779      1.00000
     65      -7.0514      1.00000
     66      -7.0130      1.00000
     67      -6.9613      1.00000
     68      -6.8799      1.00000
     69      -6.8554      1.00000
     70      -6.8501      1.00000
     71      -6.7941      1.00000
     72      -6.7846      1.00000
     73      -6.7594      1.00000
     74      -6.7327      1.00000
     75      -6.7138      1.00000
     76      -6.7004      1.00000
     77      -6.6582      1.00000
     78      -6.6436      1.00000
     79      -6.6099      1.00000
     80      -6.6097      1.00000
     81      -6.5398      1.00000
     82      -6.5006      1.00000
     83      -6.4753      1.00000
     84      -6.4550      1.00000
     85      -6.4171      1.00000
     86      -6.3786      1.00000
     87      -0.7232      1.00000
     88      -0.6704      1.00000
     89      -0.5702      1.00000
     90      -0.4922      1.00000
     91      -0.2678      1.00000
     92      -0.1584      1.00000
     93      -0.0045      1.00000
     94       0.0115      1.00000
     95       0.0653      1.00000
     96       0.1097      1.00000
     97       0.1116      1.00000
     98       0.1774      1.00000
     99       0.2266      1.00000
    100       0.2373      1.00000
    101       0.2650      1.00000
    102       0.4824      1.00000
    103       0.5140      1.00000
    104       0.5293      1.00000
    105       0.5861      1.00000
    106       0.6313      1.00000
    107       0.6791      1.00000
    108       0.7436      1.00000
    109       0.7608      1.00000
    110       0.8593      1.00000
    111       0.8821      1.00000
    112       0.9091      1.00000
    113       0.9480      1.00000
    114       0.9948      1.00000
    115       1.0807      1.00000
    116       1.1336      1.00000
    117       1.1478      1.00000
    118       1.1526      1.00000
    119       1.2026      1.00000
    120       1.2138      1.00000
    121       1.2715      1.00000
    122       1.3117      1.00000
    123       1.4665      1.00000
    124       1.5515      1.00000
    125       1.5609      1.00000
    126       1.6817      1.00000
    127       1.8510      1.00000
    128       1.8575      1.00000
    129       1.9853      1.00000
    130       1.9897      1.00000
    131       2.0126      1.00000
    132       2.0498      1.00000
    133       2.2011      1.00000
    134       2.2526      1.00000
    135       2.3084      1.00000
    136       2.3708      1.00000
    137       2.4021      1.00000
    138       2.4602      1.00000
    139       2.5088      1.00000
    140       2.5379      1.00000
    141       2.5904      1.00000
    142       2.6012      1.00000
    143       2.6449      1.00000
    144       2.6630      1.00000
    145       2.7211      1.00000
    146       2.7951      1.00000
    147       2.8171      1.00000
    148       2.8790      1.00000
    149       2.9173      1.00000
    150       3.0146      1.00000
    151       3.0371      1.00000
    152       3.1565      1.00000
    153       3.2153      1.00000
    154       5.3117      1.00000
    155       5.7986      1.00000
    156       6.0855      0.05218
    157       6.1128      0.00828
    158       6.1414      0.00068
    159       6.1891      0.00000
    160       6.3529      0.00000
    161       6.4801      0.00000
    162       6.8041      0.00000
    163       6.8310      0.00000
    164       6.8382      0.00000
    165       6.8793      0.00000
    166       6.8861      0.00000
    167       6.9388      0.00000
    168       7.0098      0.00000
    169       7.1226      0.00000
    170       7.2147      0.00000
    171       7.3323      0.00000
    172       7.3501      0.00000
    173       7.3605      0.00000
    174       7.4044      0.00000
    175       7.4129      0.00000
    176       7.5553      0.00000
    177       7.5852      0.00000
    178       7.6157      0.00000
    179       7.7682      0.00000
    180       7.9294      0.00000
    181       7.9638      0.00000
    182       8.0234      0.00000
    183       8.1343      0.00000
    184       8.2649      0.00000
    185       8.2936      0.00000
    186       8.4967      0.00000
    187       8.7467      0.00000
    188       8.9783      0.00000
    189       9.0635      0.00000
    190       9.1603      0.00000
    191       9.4200      0.00000
    192       9.5990      0.00000
    193       9.7849      0.00000
    194       9.8980      0.00000
    195      10.0327      0.00000
    196      10.1019      0.00000
    197      10.1733      0.00000
    198      10.2394      0.00000
    199      10.3613      0.00000
    200      10.3684      0.00000
    201      10.4157      0.00000
    202      10.5928      0.00000
    203      10.6936      0.00000
    204      10.7678      0.00000
    205      10.9549      0.00000

 k-point    13 :       0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9903      1.00000
      4     -53.9899      1.00000
      5     -53.9217      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2300      1.00000
     10     -30.2283      1.00000
     11     -30.1939      1.00000
     12     -30.1889      1.00000
     13     -30.1886      1.00000
     14     -30.1855      1.00000
     15     -30.1853      1.00000
     16     -30.1851      1.00000
     17     -30.1823      1.00000
     18     -30.1805      1.00000
     19     -30.1647      1.00000
     20     -30.1622      1.00000
     21     -30.1550      1.00000
     22     -30.1548      1.00000
     23     -30.1128      1.00000
     24     -30.1102      1.00000
     25     -30.1039      1.00000
     26     -30.0035      1.00000
     27     -30.0033      1.00000
     28     -29.9897      1.00000
     29     -29.9894      1.00000
     30     -29.2240      1.00000
     31     -29.0961      1.00000
     32     -29.0592      1.00000
     33     -21.5798      1.00000
     34     -21.5387      1.00000
     35     -21.5355      1.00000
     36     -21.5247      1.00000
     37     -21.4976      1.00000
     38     -21.4886      1.00000
     39     -21.2914      1.00000
     40     -21.2450      1.00000
     41     -13.4413      1.00000
     42     -13.3256      1.00000
     43     -13.3140      1.00000
     44     -13.2115      1.00000
     45     -13.1932      1.00000
     46     -13.0790      1.00000
     47     -13.0228      1.00000
     48     -12.9078      1.00000
     49     -12.8276      1.00000
     50     -12.6791      1.00000
     51     -12.6657      1.00000
     52     -12.6456      1.00000
     53     -12.6358      1.00000
     54     -12.6250      1.00000
     55     -12.6027      1.00000
     56     -12.5797      1.00000
     57     -12.5446      1.00000
     58     -12.5402      1.00000
     59     -12.5263      1.00000
     60     -12.5164      1.00000
     61     -12.4925      1.00000
     62     -12.4524      1.00000
     63      -7.1492      1.00000
     64      -7.1272      1.00000
     65      -6.9927      1.00000
     66      -6.9647      1.00000
     67      -6.9290      1.00000
     68      -6.8978      1.00000
     69      -6.8911      1.00000
     70      -6.8658      1.00000
     71      -6.8479      1.00000
     72      -6.8351      1.00000
     73      -6.8274      1.00000
     74      -6.7953      1.00000
     75      -6.7718      1.00000
     76      -6.7493      1.00000
     77      -6.7101      1.00000
     78      -6.6945      1.00000
     79      -6.6392      1.00000
     80      -6.5562      1.00000
     81      -6.5167      1.00000
     82      -6.4737      1.00000
     83      -6.4389      1.00000
     84      -6.4011      1.00000
     85      -6.3850      1.00000
     86      -6.3479      1.00000
     87      -0.5085      1.00000
     88      -0.4906      1.00000
     89      -0.3482      1.00000
     90      -0.2926      1.00000
     91      -0.2342      1.00000
     92      -0.1268      1.00000
     93      -0.0407      1.00000
     94       0.0113      1.00000
     95       0.1796      1.00000
     96       0.2101      1.00000
     97       0.2301      1.00000
     98       0.2482      1.00000
     99       0.2986      1.00000
    100       0.3159      1.00000
    101       0.3379      1.00000
    102       0.3782      1.00000
    103       0.4908      1.00000
    104       0.5447      1.00000
    105       0.5671      1.00000
    106       0.6088      1.00000
    107       0.7367      1.00000
    108       0.7410      1.00000
    109       0.7597      1.00000
    110       0.8007      1.00000
    111       0.8218      1.00000
    112       0.8844      1.00000
    113       0.8910      1.00000
    114       0.9319      1.00000
    115       1.0082      1.00000
    116       1.0317      1.00000
    117       1.1052      1.00000
    118       1.1383      1.00000
    119       1.2236      1.00000
    120       1.2262      1.00000
    121       1.2804      1.00000
    122       1.3230      1.00000
    123       1.3582      1.00000
    124       1.3963      1.00000
    125       1.4270      1.00000
    126       1.4366      1.00000
    127       1.6267      1.00000
    128       1.6373      1.00000
    129       1.7175      1.00000
    130       1.7985      1.00000
    131       1.9340      1.00000
    132       2.0084      1.00000
    133       2.1906      1.00000
    134       2.3162      1.00000
    135       2.3566      1.00000
    136       2.4341      1.00000
    137       2.5314      1.00000
    138       2.5496      1.00000
    139       2.5728      1.00000
    140       2.5765      1.00000
    141       2.6108      1.00000
    142       2.6270      1.00000
    143       2.6921      1.00000
    144       2.7137      1.00000
    145       2.7378      1.00000
    146       2.7610      1.00000
    147       2.7791      1.00000
    148       2.8128      1.00000
    149       2.8642      1.00000
    150       2.9728      1.00000
    151       3.0377      1.00000
    152       3.0755      1.00000
    153       3.1287      1.00000
    154       5.3081      1.00000
    155       5.7043      1.00000
    156       6.3016      0.00000
    157       6.3524      0.00000
    158       6.3763      0.00000
    159       6.4202      0.00000
    160       6.4260      0.00000
    161       6.4853      0.00000
    162       6.8139      0.00000
    163       6.8453      0.00000
    164       6.9175      0.00000
    165       6.9221      0.00000
    166       6.9423      0.00000
    167       6.9721      0.00000
    168       7.0060      0.00000
    169       7.0529      0.00000
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    171       7.1140      0.00000
    172       7.1274      0.00000
    173       7.2269      0.00000
    174       7.3018      0.00000
    175       7.3576      0.00000
    176       7.3868      0.00000
    177       7.3947      0.00000
    178       7.7028      0.00000
    179       7.7682      0.00000
    180       7.8133      0.00000
    181       8.3021      0.00000
    182       8.3761      0.00000
    183       8.3791      0.00000
    184       8.5380      0.00000
    185       8.5897      0.00000
    186       8.8438      0.00000
    187       8.8936      0.00000
    188       9.0883      0.00000
    189       9.2905      0.00000
    190       9.4563      0.00000
    191       9.4848      0.00000
    192       9.6292      0.00000
    193       9.8702      0.00000
    194       9.8924      0.00000
    195       9.9687      0.00000
    196      10.0024      0.00000
    197      10.1149      0.00000
    198      10.1802      0.00000
    199      10.3104      0.00000
    200      10.3568      0.00000
    201      10.4451      0.00000
    202      10.5934      0.00000
    203      10.6414      0.00000
    204      10.6627      0.00000
    205      10.7821      0.00000

 k-point    14 :      -0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -54.0414      1.00000
      2     -54.0041      1.00000
      3     -53.9903      1.00000
      4     -53.9899      1.00000
      5     -53.9217      1.00000
      6     -53.8352      1.00000
      7     -53.8350      1.00000
      8     -52.8625      1.00000
      9     -30.2300      1.00000
     10     -30.2283      1.00000
     11     -30.1939      1.00000
     12     -30.1889      1.00000
     13     -30.1886      1.00000
     14     -30.1855      1.00000
     15     -30.1853      1.00000
     16     -30.1851      1.00000
     17     -30.1823      1.00000
     18     -30.1805      1.00000
     19     -30.1647      1.00000
     20     -30.1622      1.00000
     21     -30.1550      1.00000
     22     -30.1548      1.00000
     23     -30.1128      1.00000
     24     -30.1102      1.00000
     25     -30.1039      1.00000
     26     -30.0035      1.00000
     27     -30.0033      1.00000
     28     -29.9897      1.00000
     29     -29.9894      1.00000
     30     -29.2240      1.00000
     31     -29.0961      1.00000
     32     -29.0592      1.00000
     33     -21.5798      1.00000
     34     -21.5387      1.00000
     35     -21.5355      1.00000
     36     -21.5247      1.00000
     37     -21.4976      1.00000
     38     -21.4886      1.00000
     39     -21.2914      1.00000
     40     -21.2450      1.00000
     41     -13.4413      1.00000
     42     -13.3256      1.00000
     43     -13.3140      1.00000
     44     -13.2115      1.00000
     45     -13.1932      1.00000
     46     -13.0790      1.00000
     47     -13.0228      1.00000
     48     -12.9078      1.00000
     49     -12.8276      1.00000
     50     -12.6791      1.00000
     51     -12.6657      1.00000
     52     -12.6456      1.00000
     53     -12.6358      1.00000
     54     -12.6250      1.00000
     55     -12.6027      1.00000
     56     -12.5797      1.00000
     57     -12.5446      1.00000
     58     -12.5402      1.00000
     59     -12.5263      1.00000
     60     -12.5164      1.00000
     61     -12.4925      1.00000
     62     -12.4524      1.00000
     63      -7.1492      1.00000
     64      -7.1272      1.00000
     65      -6.9927      1.00000
     66      -6.9647      1.00000
     67      -6.9290      1.00000
     68      -6.8978      1.00000
     69      -6.8911      1.00000
     70      -6.8658      1.00000
     71      -6.8479      1.00000
     72      -6.8351      1.00000
     73      -6.8274      1.00000
     74      -6.7953      1.00000
     75      -6.7718      1.00000
     76      -6.7493      1.00000
     77      -6.7101      1.00000
     78      -6.6945      1.00000
     79      -6.6392      1.00000
     80      -6.5562      1.00000
     81      -6.5167      1.00000
     82      -6.4737      1.00000
     83      -6.4389      1.00000
     84      -6.4011      1.00000
     85      -6.3850      1.00000
     86      -6.3479      1.00000
     87      -0.5085      1.00000
     88      -0.4906      1.00000
     89      -0.3482      1.00000
     90      -0.2926      1.00000
     91      -0.2342      1.00000
     92      -0.1268      1.00000
     93      -0.0407      1.00000
     94       0.0113      1.00000
     95       0.1796      1.00000
     96       0.2101      1.00000
     97       0.2301      1.00000
     98       0.2482      1.00000
     99       0.2986      1.00000
    100       0.3159      1.00000
    101       0.3379      1.00000
    102       0.3782      1.00000
    103       0.4908      1.00000
    104       0.5447      1.00000
    105       0.5671      1.00000
    106       0.6088      1.00000
    107       0.7367      1.00000
    108       0.7410      1.00000
    109       0.7597      1.00000
    110       0.8007      1.00000
    111       0.8218      1.00000
    112       0.8844      1.00000
    113       0.8910      1.00000
    114       0.9319      1.00000
    115       1.0082      1.00000
    116       1.0317      1.00000
    117       1.1052      1.00000
    118       1.1383      1.00000
    119       1.2236      1.00000
    120       1.2262      1.00000
    121       1.2804      1.00000
    122       1.3230      1.00000
    123       1.3582      1.00000
    124       1.3963      1.00000
    125       1.4270      1.00000
    126       1.4366      1.00000
    127       1.6267      1.00000
    128       1.6373      1.00000
    129       1.7175      1.00000
    130       1.7985      1.00000
    131       1.9340      1.00000
    132       2.0084      1.00000
    133       2.1906      1.00000
    134       2.3162      1.00000
    135       2.3566      1.00000
    136       2.4341      1.00000
    137       2.5314      1.00000
    138       2.5496      1.00000
    139       2.5728      1.00000
    140       2.5765      1.00000
    141       2.6108      1.00000
    142       2.6270      1.00000
    143       2.6921      1.00000
    144       2.7137      1.00000
    145       2.7378      1.00000
    146       2.7610      1.00000
    147       2.7791      1.00000
    148       2.8128      1.00000
    149       2.8642      1.00000
    150       2.9728      1.00000
    151       3.0377      1.00000
    152       3.0755      1.00000
    153       3.1287      1.00000
    154       5.3081      1.00000
    155       5.7043      1.00000
    156       6.3016      0.00000
    157       6.3524      0.00000
    158       6.3763      0.00000
    159       6.4202      0.00000
    160       6.4260      0.00000
    161       6.4853      0.00000
    162       6.8139      0.00000
    163       6.8453      0.00000
    164       6.9175      0.00000
    165       6.9221      0.00000
    166       6.9423      0.00000
    167       6.9721      0.00000
    168       7.0060      0.00000
    169       7.0529      0.00000
    170       7.0830      0.00000
    171       7.1140      0.00000
    172       7.1274      0.00000
    173       7.2269      0.00000
    174       7.3018      0.00000
    175       7.3576      0.00000
    176       7.3868      0.00000
    177       7.3948      0.00000
    178       7.7028      0.00000
    179       7.7682      0.00000
    180       7.8133      0.00000
    181       8.3021      0.00000
    182       8.3761      0.00000
    183       8.3791      0.00000
    184       8.5380      0.00000
    185       8.5897      0.00000
    186       8.8438      0.00000
    187       8.8936      0.00000
    188       9.0883      0.00000
    189       9.2905      0.00000
    190       9.4563      0.00000
    191       9.4848      0.00000
    192       9.6292      0.00000
    193       9.8702      0.00000
    194       9.8924      0.00000
    195       9.9687      0.00000
    196      10.0024      0.00000
    197      10.1149      0.00000
    198      10.1802      0.00000
    199      10.3104      0.00000
    200      10.3568      0.00000
    201      10.4450      0.00000
    202      10.5933      0.00000
    203      10.6380      0.00000
    204      10.6532      0.00000
    205      10.7594      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9068      1.00000
      3     -53.9048      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1693      1.00000
     10     -30.1603      1.00000
     11     -30.1594      1.00000
     12     -30.1238      1.00000
     13     -30.1230      1.00000
     14     -30.0881      1.00000
     15     -30.0856      1.00000
     16     -30.0841      1.00000
     17     -30.0818      1.00000
     18     -30.0811      1.00000
     19     -30.0807      1.00000
     20     -30.0799      1.00000
     21     -30.0475      1.00000
     22     -30.0446      1.00000
     23     -30.0357      1.00000
     24     -29.9059      1.00000
     25     -29.9057      1.00000
     26     -29.8693      1.00000
     27     -29.8692      1.00000
     28     -29.8122      1.00000
     29     -29.8120      1.00000
     30     -28.8561      1.00000
     31     -28.1227      1.00000
     32     -27.9096      1.00000
     33     -21.6233      1.00000
     34     -21.5356      1.00000
     35     -21.5351      1.00000
     36     -21.5160      1.00000
     37     -21.4698      1.00000
     38     -21.4528      1.00000
     39     -21.2942      1.00000
     40     -21.2203      1.00000
     41     -13.5385      1.00000
     42     -13.5179      1.00000
     43     -13.4483      1.00000
     44     -13.3702      1.00000
     45     -13.1483      1.00000
     46     -13.0361      1.00000
     47     -12.9576      1.00000
     48     -12.8091      1.00000
     49     -12.6711      1.00000
     50     -12.6650      1.00000
     51     -12.6595      1.00000
     52     -12.6564      1.00000
     53     -12.6464      1.00000
     54     -12.6323      1.00000
     55     -12.6232      1.00000
     56     -12.5898      1.00000
     57     -12.5780      1.00000
     58     -12.5457      1.00000
     59     -12.5006      1.00000
     60     -12.4117      1.00000
     61     -12.4059      1.00000
     62     -12.4039      1.00000
     63      -7.3882      1.00000
     64      -7.3329      1.00000
     65      -7.3265      1.00000
     66      -6.9411      1.00000
     67      -6.9227      1.00000
     68      -6.8043      1.00000
     69      -6.7981      1.00000
     70      -6.7944      1.00000
     71      -6.7869      1.00000
     72      -6.7698      1.00000
     73      -6.7575      1.00000
     74      -6.7506      1.00000
     75      -6.6439      1.00000
     76      -6.6060      1.00000
     77      -6.5849      1.00000
     78      -6.5844      1.00000
     79      -6.5834      1.00000
     80      -6.5587      1.00000
     81      -6.5581      1.00000
     82      -6.3971      1.00000
     83      -6.3957      1.00000
     84      -6.3778      1.00000
     85      -6.3460      1.00000
     86      -6.3389      1.00000
     87      -0.9812      1.00000
     88      -0.7055      1.00000
     89      -0.6678      1.00000
     90      -0.4987      1.00000
     91      -0.3519      1.00000
     92      -0.2770      1.00000
     93      -0.2747      1.00000
     94      -0.2611      1.00000
     95      -0.2098      1.00000
     96      -0.1671      1.00000
     97      -0.0765      1.00000
     98      -0.0440      1.00000
     99      -0.0031      1.00000
    100       0.0866      1.00000
    101       0.1477      1.00000
    102       0.7262      1.00000
    103       0.7289      1.00000
    104       0.7489      1.00000
    105       0.7561      1.00000
    106       0.7859      1.00000
    107       0.8235      1.00000
    108       0.9566      1.00000
    109       0.9649      1.00000
    110       1.0223      1.00000
    111       1.0325      1.00000
    112       1.0399      1.00000
    113       1.0635      1.00000
    114       1.1116      1.00000
    115       1.1345      1.00000
    116       1.1782      1.00000
    117       1.2152      1.00000
    118       1.2648      1.00000
    119       1.3232      1.00000
    120       1.3902      1.00000
    121       1.4674      1.00000
    122       1.5515      1.00000
    123       1.6077      1.00000
    124       1.6146      1.00000
    125       1.6482      1.00000
    126       1.6493      1.00000
    127       1.7816      1.00000
    128       1.8153      1.00000
    129       1.8331      1.00000
    130       1.8981      1.00000
    131       1.9235      1.00000
    132       2.0463      1.00000
    133       2.1352      1.00000
    134       2.2287      1.00000
    135       2.3586      1.00000
    136       2.4616      1.00000
    137       2.4979      1.00000
    138       2.5033      1.00000
    139       2.5609      1.00000
    140       2.6133      1.00000
    141       2.6154      1.00000
    142       2.6512      1.00000
    143       2.6675      1.00000
    144       2.8886      1.00000
    145       2.8899      1.00000
    146       2.9721      1.00000
    147       3.0921      1.00000
    148       3.0975      1.00000
    149       3.1103      1.00000
    150       3.2539      1.00000
    151       3.3413      1.00000
    152       3.3967      1.00000
    153       3.4026      1.00000
    154       5.7473      1.00000
    155       5.7776      1.00000
    156       5.7814      1.00000
    157       6.2312      0.00000
    158       6.2450      0.00000
    159       6.3444      0.00000
    160       6.3992      0.00000
    161       7.2037      0.00000
    162       7.2135      0.00000
    163       7.2179      0.00000
    164       7.2558      0.00000
    165       7.2614      0.00000
    166       7.3623      0.00000
    167       7.3675      0.00000
    168       7.3854      0.00000
    169       7.3956      0.00000
    170       7.4174      0.00000
    171       7.4689      0.00000
    172       7.4776      0.00000
    173       7.5238      0.00000
    174       7.6591      0.00000
    175       7.6764      0.00000
    176       7.7098      0.00000
    177       7.7749      0.00000
    178       7.8312      0.00000
    179       7.8566      0.00000
    180       7.8589      0.00000
    181       7.8677      0.00000
    182       8.2476      0.00000
    183       8.3338      0.00000
    184       8.4241      0.00000
    185       8.4309      0.00000
    186       8.4794      0.00000
    187       8.6667      0.00000
    188       8.9979      0.00000
    189       9.0858      0.00000
    190       9.4596      0.00000
    191       9.5957      0.00000
    192       9.8329      0.00000
    193       9.8537      0.00000
    194       9.9333      0.00000
    195       9.9366      0.00000
    196       9.9430      0.00000
    197       9.9912      0.00000
    198      10.0948      0.00000
    199      10.4379      0.00000
    200      10.4525      0.00000
    201      10.4778      0.00000
    202      10.7081      0.00000
    203      10.7614      0.00000
    204      10.9122      0.00000
    205      10.9811      0.00000

 k-point     2 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9068      1.00000
      3     -53.9048      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1693      1.00000
     10     -30.1593      1.00000
     11     -30.1561      1.00000
     12     -30.1238      1.00000
     13     -30.1230      1.00000
     14     -30.0881      1.00000
     15     -30.0881      1.00000
     16     -30.0856      1.00000
     17     -30.0818      1.00000
     18     -30.0799      1.00000
     19     -30.0799      1.00000
     20     -30.0795      1.00000
     21     -30.0475      1.00000
     22     -30.0446      1.00000
     23     -30.0354      1.00000
     24     -29.9059      1.00000
     25     -29.9057      1.00000
     26     -29.8708      1.00000
     27     -29.8706      1.00000
     28     -29.8122      1.00000
     29     -29.8120      1.00000
     30     -28.8565      1.00000
     31     -28.1227      1.00000
     32     -27.9096      1.00000
     33     -21.6027      1.00000
     34     -21.5561      1.00000
     35     -21.5208      1.00000
     36     -21.5018      1.00000
     37     -21.4849      1.00000
     38     -21.4675      1.00000
     39     -21.2797      1.00000
     40     -21.2354      1.00000
     41     -13.4724      1.00000
     42     -13.4167      1.00000
     43     -13.3896      1.00000
     44     -13.3456      1.00000
     45     -13.2124      1.00000
     46     -13.1343      1.00000
     47     -12.9126      1.00000
     48     -12.8627      1.00000
     49     -12.7078      1.00000
     50     -12.6753      1.00000
     51     -12.6585      1.00000
     52     -12.6399      1.00000
     53     -12.6378      1.00000
     54     -12.6129      1.00000
     55     -12.5830      1.00000
     56     -12.5769      1.00000
     57     -12.5495      1.00000
     58     -12.5456      1.00000
     59     -12.5402      1.00000
     60     -12.4763      1.00000
     61     -12.4579      1.00000
     62     -12.4476      1.00000
     63      -7.2324      1.00000
     64      -7.2296      1.00000
     65      -7.1961      1.00000
     66      -6.9745      1.00000
     67      -6.9668      1.00000
     68      -6.8317      1.00000
     69      -6.8120      1.00000
     70      -6.7645      1.00000
     71      -6.7519      1.00000
     72      -6.7509      1.00000
     73      -6.7402      1.00000
     74      -6.7226      1.00000
     75      -6.7032      1.00000
     76      -6.6947      1.00000
     77      -6.6288      1.00000
     78      -6.6131      1.00000
     79      -6.5907      1.00000
     80      -6.5830      1.00000
     81      -6.5475      1.00000
     82      -6.4823      1.00000
     83      -6.4256      1.00000
     84      -6.4224      1.00000
     85      -6.4211      1.00000
     86      -6.3971      1.00000
     87      -0.8406      1.00000
     88      -0.5835      1.00000
     89      -0.4924      1.00000
     90      -0.4459      1.00000
     91      -0.2170      1.00000
     92      -0.2089      1.00000
     93      -0.0520      1.00000
     94      -0.0491      1.00000
     95      -0.0431      1.00000
     96      -0.0041      1.00000
     97       0.1268      1.00000
     98       0.1469      1.00000
     99       0.1670      1.00000
    100       0.1743      1.00000
    101       0.3007      1.00000
    102       0.5156      1.00000
    103       0.6217      1.00000
    104       0.6435      1.00000
    105       0.6759      1.00000
    106       0.7785      1.00000
    107       0.7937      1.00000
    108       0.8235      1.00000
    109       0.8351      1.00000
    110       0.8526      1.00000
    111       0.9240      1.00000
    112       0.9477      1.00000
    113       0.9667      1.00000
    114       0.9899      1.00000
    115       0.9940      1.00000
    116       1.0581      1.00000
    117       1.1564      1.00000
    118       1.1878      1.00000
    119       1.2009      1.00000
    120       1.2385      1.00000
    121       1.4146      1.00000
    122       1.4895      1.00000
    123       1.5339      1.00000
    124       1.5871      1.00000
    125       1.7219      1.00000
    126       1.8591      1.00000
    127       1.8980      1.00000
    128       1.8991      1.00000
    129       1.9437      1.00000
    130       2.0405      1.00000
    131       2.1580      1.00000
    132       2.1675      1.00000
    133       2.2230      1.00000
    134       2.2410      1.00000
    135       2.2848      1.00000
    136       2.3064      1.00000
    137       2.4069      1.00000
    138       2.4470      1.00000
    139       2.4552      1.00000
    140       2.4773      1.00000
    141       2.5097      1.00000
    142       2.6001      1.00000
    143       2.6512      1.00000
    144       2.6648      1.00000
    145       2.8231      1.00000
    146       2.8707      1.00000
    147       2.9324      1.00000
    148       2.9861      1.00000
    149       3.0023      1.00000
    150       3.0803      1.00000
    151       3.1816      1.00000
    152       3.1977      1.00000
    153       3.3394      1.00000
    154       5.7546      1.00000
    155       6.2023      0.00000
    156       6.2065      0.00000
    157       6.3283      0.00000
    158       6.4335      0.00000
    159       6.4601      0.00000
    160       6.5384      0.00000
    161       6.9643      0.00000
    162       6.9688      0.00000
    163       7.1901      0.00000
    164       7.2447      0.00000
    165       7.2561      0.00000
    166       7.2619      0.00000
    167       7.2654      0.00000
    168       7.3784      0.00000
    169       7.3876      0.00000
    170       7.4178      0.00000
    171       7.4705      0.00000
    172       7.5795      0.00000
    173       7.5826      0.00000
    174       7.6791      0.00000
    175       7.6929      0.00000
    176       7.7427      0.00000
    177       7.7771      0.00000
    178       7.8170      0.00000
    179       7.8746      0.00000
    180       7.9296      0.00000
    181       8.0485      0.00000
    182       8.2187      0.00000
    183       8.2495      0.00000
    184       8.5603      0.00000
    185       8.8002      0.00000
    186       8.8049      0.00000
    187       9.0067      0.00000
    188       9.1513      0.00000
    189       9.2791      0.00000
    190       9.5867      0.00000
    191       9.6278      0.00000
    192       9.7229      0.00000
    193       9.8650      0.00000
    194       9.8769      0.00000
    195       9.9988      0.00000
    196      10.2741      0.00000
    197      10.2857      0.00000
    198      10.3116      0.00000
    199      10.5058      0.00000
    200      10.5499      0.00000
    201      10.5516      0.00000
    202      10.6612      0.00000
    203      10.7402      0.00000
    204      10.7585      0.00000
    205      10.8274      0.00000

 k-point     3 :      -0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9068      1.00000
      3     -53.9049      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1690      1.00000
     10     -30.1603      1.00000
     11     -30.1590      1.00000
     12     -30.1234      1.00000
     13     -30.1152      1.00000
     14     -30.0941      1.00000
     15     -30.0857      1.00000
     16     -30.0840      1.00000
     17     -30.0824      1.00000
     18     -30.0813      1.00000
     19     -30.0807      1.00000
     20     -30.0730      1.00000
     21     -30.0547      1.00000
     22     -30.0460      1.00000
     23     -30.0357      1.00000
     24     -29.9059      1.00000
     25     -29.9057      1.00000
     26     -29.8693      1.00000
     27     -29.8692      1.00000
     28     -29.8127      1.00000
     29     -29.8122      1.00000
     30     -28.8561      1.00000
     31     -28.1228      1.00000
     32     -27.9096      1.00000
     33     -21.6092      1.00000
     34     -21.5432      1.00000
     35     -21.5266      1.00000
     36     -21.5196      1.00000
     37     -21.4728      1.00000
     38     -21.4564      1.00000
     39     -21.2982      1.00000
     40     -21.2228      1.00000
     41     -13.4890      1.00000
     42     -13.4493      1.00000
     43     -13.3947      1.00000
     44     -13.3389      1.00000
     45     -13.2050      1.00000
     46     -13.1045      1.00000
     47     -13.0056      1.00000
     48     -12.8127      1.00000
     49     -12.6940      1.00000
     50     -12.6628      1.00000
     51     -12.6370      1.00000
     52     -12.6347      1.00000
     53     -12.6268      1.00000
     54     -12.6215      1.00000
     55     -12.6159      1.00000
     56     -12.5544      1.00000
     57     -12.5452      1.00000
     58     -12.5398      1.00000
     59     -12.5384      1.00000
     60     -12.4943      1.00000
     61     -12.4524      1.00000
     62     -12.4296      1.00000
     63      -7.2924      1.00000
     64      -7.2141      1.00000
     65      -7.1443      1.00000
     66      -7.0221      1.00000
     67      -6.9150      1.00000
     68      -6.8661      1.00000
     69      -6.7835      1.00000
     70      -6.7721      1.00000
     71      -6.7525      1.00000
     72      -6.7385      1.00000
     73      -6.7318      1.00000
     74      -6.7256      1.00000
     75      -6.7025      1.00000
     76      -6.6541      1.00000
     77      -6.6399      1.00000
     78      -6.6153      1.00000
     79      -6.5957      1.00000
     80      -6.5893      1.00000
     81      -6.5616      1.00000
     82      -6.5219      1.00000
     83      -6.4344      1.00000
     84      -6.4225      1.00000
     85      -6.4159      1.00000
     86      -6.3577      1.00000
     87      -0.8581      1.00000
     88      -0.6702      1.00000
     89      -0.5550      1.00000
     90      -0.4524      1.00000
     91      -0.3847      1.00000
     92      -0.2271      1.00000
     93      -0.0643      1.00000
     94      -0.0429      1.00000
     95      -0.0357      1.00000
     96       0.0500      1.00000
     97       0.0814      1.00000
     98       0.1066      1.00000
     99       0.1419      1.00000
    100       0.2015      1.00000
    101       0.2234      1.00000
    102       0.5897      1.00000
    103       0.6239      1.00000
    104       0.6353      1.00000
    105       0.6662      1.00000
    106       0.7627      1.00000
    107       0.7756      1.00000
    108       0.7937      1.00000
    109       0.8756      1.00000
    110       0.9165      1.00000
    111       0.9549      1.00000
    112       0.9889      1.00000
    113       1.0124      1.00000
    114       1.0578      1.00000
    115       1.0820      1.00000
    116       1.1294      1.00000
    117       1.1734      1.00000
    118       1.2072      1.00000
    119       1.2172      1.00000
    120       1.3311      1.00000
    121       1.4373      1.00000
    122       1.5175      1.00000
    123       1.5382      1.00000
    124       1.6096      1.00000
    125       1.7458      1.00000
    126       1.8019      1.00000
    127       1.8277      1.00000
    128       1.8758      1.00000
    129       1.9195      1.00000
    130       2.0018      1.00000
    131       2.0300      1.00000
    132       2.1316      1.00000
    133       2.1882      1.00000
    134       2.2639      1.00000
    135       2.3113      1.00000
    136       2.3255      1.00000
    137       2.3745      1.00000
    138       2.4175      1.00000
    139       2.5090      1.00000
    140       2.5350      1.00000
    141       2.5928      1.00000
    142       2.6327      1.00000
    143       2.6472      1.00000
    144       2.6739      1.00000
    145       2.7729      1.00000
    146       2.8715      1.00000
    147       2.8974      1.00000
    148       3.0151      1.00000
    149       3.0170      1.00000
    150       3.1354      1.00000
    151       3.1580      1.00000
    152       3.1862      1.00000
    153       3.3973      1.00000
    154       5.7906      1.00000
    155       6.1652      0.00005
    156       6.1814      0.00001
    157       6.2231      0.00000
    158       6.4372      0.00000
    159       6.4821      0.00000
    160       6.6542      0.00000
    161       6.9079      0.00000
    162       6.9225      0.00000
    163       7.1376      0.00000
    164       7.1639      0.00000
    165       7.2171      0.00000
    166       7.3406      0.00000
    167       7.3681      0.00000
    168       7.3878      0.00000
    169       7.3994      0.00000
    170       7.4093      0.00000
    171       7.4822      0.00000
    172       7.5882      0.00000
    173       7.6396      0.00000
    174       7.6625      0.00000
    175       7.6804      0.00000
    176       7.7261      0.00000
    177       7.7770      0.00000
    178       7.8563      0.00000
    179       7.9074      0.00000
    180       7.9780      0.00000
    181       8.1059      0.00000
    182       8.3384      0.00000
    183       8.4337      0.00000
    184       8.4982      0.00000
    185       8.6098      0.00000
    186       8.6594      0.00000
    187       8.9021      0.00000
    188       8.9634      0.00000
    189       9.1987      0.00000
    190       9.2670      0.00000
    191       9.4941      0.00000
    192       9.7045      0.00000
    193       9.9061      0.00000
    194       9.9778      0.00000
    195      10.1027      0.00000
    196      10.1138      0.00000
    197      10.3444      0.00000
    198      10.4290      0.00000
    199      10.4761      0.00000
    200      10.5038      0.00000
    201      10.5428      0.00000
    202      10.6060      0.00000
    203      10.6564      0.00000
    204      10.8739      0.00000
    205      10.9655      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9068      1.00000
      3     -53.9049      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1690      1.00000
     10     -30.1590      1.00000
     11     -30.1562      1.00000
     12     -30.1234      1.00000
     13     -30.1152      1.00000
     14     -30.0941      1.00000
     15     -30.0881      1.00000
     16     -30.0857      1.00000
     17     -30.0824      1.00000
     18     -30.0800      1.00000
     19     -30.0795      1.00000
     20     -30.0730      1.00000
     21     -30.0547      1.00000
     22     -30.0460      1.00000
     23     -30.0354      1.00000
     24     -29.9059      1.00000
     25     -29.9057      1.00000
     26     -29.8708      1.00000
     27     -29.8707      1.00000
     28     -29.8127      1.00000
     29     -29.8122      1.00000
     30     -28.8565      1.00000
     31     -28.1228      1.00000
     32     -27.9096      1.00000
     33     -21.5899      1.00000
     34     -21.5464      1.00000
     35     -21.5274      1.00000
     36     -21.5053      1.00000
     37     -21.4890      1.00000
     38     -21.4711      1.00000
     39     -21.2834      1.00000
     40     -21.2381      1.00000
     41     -13.4443      1.00000
     42     -13.3848      1.00000
     43     -13.3510      1.00000
     44     -13.2727      1.00000
     45     -13.2105      1.00000
     46     -13.1017      1.00000
     47     -12.9828      1.00000
     48     -12.8889      1.00000
     49     -12.7828      1.00000
     50     -12.6819      1.00000
     51     -12.6648      1.00000
     52     -12.6501      1.00000
     53     -12.6373      1.00000
     54     -12.6273      1.00000
     55     -12.5947      1.00000
     56     -12.5695      1.00000
     57     -12.5463      1.00000
     58     -12.5271      1.00000
     59     -12.5226      1.00000
     60     -12.5015      1.00000
     61     -12.4742      1.00000
     62     -12.4647      1.00000
     63      -7.2019      1.00000
     64      -7.1220      1.00000
     65      -7.0627      1.00000
     66      -6.9600      1.00000
     67      -6.9305      1.00000
     68      -6.8818      1.00000
     69      -6.8348      1.00000
     70      -6.8283      1.00000
     71      -6.7956      1.00000
     72      -6.7830      1.00000
     73      -6.7511      1.00000
     74      -6.7279      1.00000
     75      -6.7113      1.00000
     76      -6.6644      1.00000
     77      -6.6534      1.00000
     78      -6.6206      1.00000
     79      -6.6037      1.00000
     80      -6.5901      1.00000
     81      -6.5782      1.00000
     82      -6.5032      1.00000
     83      -6.4782      1.00000
     84      -6.4468      1.00000
     85      -6.4282      1.00000
     86      -6.3990      1.00000
     87      -0.6861      1.00000
     88      -0.5242      1.00000
     89      -0.4463      1.00000
     90      -0.3109      1.00000
     91      -0.2124      1.00000
     92      -0.0833      1.00000
     93      -0.0069      1.00000
     94       0.1068      1.00000
     95       0.1451      1.00000
     96       0.1579      1.00000
     97       0.1982      1.00000
     98       0.2287      1.00000
     99       0.2539      1.00000
    100       0.2788      1.00000
    101       0.3263      1.00000
    102       0.4933      1.00000
    103       0.5067      1.00000
    104       0.6281      1.00000
    105       0.6568      1.00000
    106       0.6778      1.00000
    107       0.7263      1.00000
    108       0.7435      1.00000
    109       0.7750      1.00000
    110       0.8540      1.00000
    111       0.8736      1.00000
    112       0.9162      1.00000
    113       0.9433      1.00000
    114       0.9850      1.00000
    115       1.0521      1.00000
    116       1.0885      1.00000
    117       1.1134      1.00000
    118       1.1592      1.00000
    119       1.2214      1.00000
    120       1.2324      1.00000
    121       1.3349      1.00000
    122       1.3740      1.00000
    123       1.4192      1.00000
    124       1.5205      1.00000
    125       1.6215      1.00000
    126       1.7071      1.00000
    127       1.7294      1.00000
    128       1.8171      1.00000
    129       1.9373      1.00000
    130       2.0220      1.00000
    131       2.0779      1.00000
    132       2.1178      1.00000
    133       2.1941      1.00000
    134       2.3240      1.00000
    135       2.3496      1.00000
    136       2.3807      1.00000
    137       2.4279      1.00000
    138       2.4464      1.00000
    139       2.5302      1.00000
    140       2.5428      1.00000
    141       2.5596      1.00000
    142       2.5781      1.00000
    143       2.6162      1.00000
    144       2.6926      1.00000
    145       2.7258      1.00000
    146       2.7638      1.00000
    147       2.8177      1.00000
    148       2.8656      1.00000
    149       2.9225      1.00000
    150       3.0544      1.00000
    151       3.0846      1.00000
    152       3.1235      1.00000
    153       3.2096      1.00000
    154       6.1544      0.00018
    155       6.2275      0.00000
    156       6.3439      0.00000
    157       6.4440      0.00000
    158       6.5139      0.00000
    159       6.5970      0.00000
    160       6.7594      0.00000
    161       6.9005      0.00000
    162       6.9731      0.00000
    163       6.9767      0.00000
    164       7.1141      0.00000
    165       7.1593      0.00000
    166       7.1832      0.00000
    167       7.2636      0.00000
    168       7.3305      0.00000
    169       7.3485      0.00000
    170       7.3810      0.00000
    171       7.4533      0.00000
    172       7.5695      0.00000
    173       7.5911      0.00000
    174       7.6142      0.00000
    175       7.6779      0.00000
    176       7.7373      0.00000
    177       7.8115      0.00000
    178       7.8643      0.00000
    179       7.9751      0.00000
    180       8.1763      0.00000
    181       8.2514      0.00000
    182       8.4185      0.00000
    183       8.4981      0.00000
    184       8.7386      0.00000
    185       8.8600      0.00000
    186       8.9855      0.00000
    187       9.1375      0.00000
    188       9.2470      0.00000
    189       9.2979      0.00000
    190       9.4042      0.00000
    191       9.6861      0.00000
    192       9.7649      0.00000
    193       9.8888      0.00000
    194       9.9856      0.00000
    195      10.0765      0.00000
    196      10.2350      0.00000
    197      10.3238      0.00000
    198      10.3571      0.00000
    199      10.3831      0.00000
    200      10.4536      0.00000
    201      10.5498      0.00000
    202      10.6867      0.00000
    203      10.7284      0.00000
    204      10.7914      0.00000
    205      10.9143      0.00000

 k-point     5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9068      1.00000
      3     -53.9049      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1690      1.00000
     10     -30.1590      1.00000
     11     -30.1562      1.00000
     12     -30.1234      1.00000
     13     -30.1152      1.00000
     14     -30.0941      1.00000
     15     -30.0881      1.00000
     16     -30.0857      1.00000
     17     -30.0824      1.00000
     18     -30.0800      1.00000
     19     -30.0795      1.00000
     20     -30.0730      1.00000
     21     -30.0547      1.00000
     22     -30.0460      1.00000
     23     -30.0354      1.00000
     24     -29.9059      1.00000
     25     -29.9057      1.00000
     26     -29.8708      1.00000
     27     -29.8707      1.00000
     28     -29.8127      1.00000
     29     -29.8122      1.00000
     30     -28.8565      1.00000
     31     -28.1228      1.00000
     32     -27.9096      1.00000
     33     -21.5899      1.00000
     34     -21.5464      1.00000
     35     -21.5274      1.00000
     36     -21.5053      1.00000
     37     -21.4890      1.00000
     38     -21.4711      1.00000
     39     -21.2834      1.00000
     40     -21.2381      1.00000
     41     -13.4443      1.00000
     42     -13.3848      1.00000
     43     -13.3510      1.00000
     44     -13.2727      1.00000
     45     -13.2105      1.00000
     46     -13.1017      1.00000
     47     -12.9828      1.00000
     48     -12.8889      1.00000
     49     -12.7828      1.00000
     50     -12.6819      1.00000
     51     -12.6648      1.00000
     52     -12.6501      1.00000
     53     -12.6373      1.00000
     54     -12.6273      1.00000
     55     -12.5947      1.00000
     56     -12.5695      1.00000
     57     -12.5463      1.00000
     58     -12.5271      1.00000
     59     -12.5226      1.00000
     60     -12.5015      1.00000
     61     -12.4742      1.00000
     62     -12.4647      1.00000
     63      -7.2019      1.00000
     64      -7.1220      1.00000
     65      -7.0627      1.00000
     66      -6.9600      1.00000
     67      -6.9305      1.00000
     68      -6.8818      1.00000
     69      -6.8348      1.00000
     70      -6.8283      1.00000
     71      -6.7956      1.00000
     72      -6.7830      1.00000
     73      -6.7511      1.00000
     74      -6.7279      1.00000
     75      -6.7113      1.00000
     76      -6.6644      1.00000
     77      -6.6534      1.00000
     78      -6.6206      1.00000
     79      -6.6037      1.00000
     80      -6.5901      1.00000
     81      -6.5782      1.00000
     82      -6.5032      1.00000
     83      -6.4782      1.00000
     84      -6.4468      1.00000
     85      -6.4282      1.00000
     86      -6.3990      1.00000
     87      -0.6861      1.00000
     88      -0.5242      1.00000
     89      -0.4463      1.00000
     90      -0.3109      1.00000
     91      -0.2124      1.00000
     92      -0.0833      1.00000
     93      -0.0069      1.00000
     94       0.1068      1.00000
     95       0.1451      1.00000
     96       0.1579      1.00000
     97       0.1982      1.00000
     98       0.2287      1.00000
     99       0.2539      1.00000
    100       0.2788      1.00000
    101       0.3263      1.00000
    102       0.4933      1.00000
    103       0.5067      1.00000
    104       0.6282      1.00000
    105       0.6568      1.00000
    106       0.6778      1.00000
    107       0.7263      1.00000
    108       0.7435      1.00000
    109       0.7750      1.00000
    110       0.8540      1.00000
    111       0.8736      1.00000
    112       0.9162      1.00000
    113       0.9433      1.00000
    114       0.9850      1.00000
    115       1.0521      1.00000
    116       1.0885      1.00000
    117       1.1134      1.00000
    118       1.1592      1.00000
    119       1.2214      1.00000
    120       1.2324      1.00000
    121       1.3349      1.00000
    122       1.3740      1.00000
    123       1.4192      1.00000
    124       1.5205      1.00000
    125       1.6215      1.00000
    126       1.7071      1.00000
    127       1.7294      1.00000
    128       1.8171      1.00000
    129       1.9373      1.00000
    130       2.0220      1.00000
    131       2.0779      1.00000
    132       2.1178      1.00000
    133       2.1941      1.00000
    134       2.3240      1.00000
    135       2.3496      1.00000
    136       2.3807      1.00000
    137       2.4279      1.00000
    138       2.4464      1.00000
    139       2.5302      1.00000
    140       2.5428      1.00000
    141       2.5596      1.00000
    142       2.5781      1.00000
    143       2.6162      1.00000
    144       2.6926      1.00000
    145       2.7258      1.00000
    146       2.7638      1.00000
    147       2.8177      1.00000
    148       2.8656      1.00000
    149       2.9225      1.00000
    150       3.0544      1.00000
    151       3.0846      1.00000
    152       3.1235      1.00000
    153       3.2096      1.00000
    154       6.1544      0.00018
    155       6.2275      0.00000
    156       6.3439      0.00000
    157       6.4440      0.00000
    158       6.5139      0.00000
    159       6.5970      0.00000
    160       6.7594      0.00000
    161       6.9005      0.00000
    162       6.9731      0.00000
    163       6.9767      0.00000
    164       7.1141      0.00000
    165       7.1593      0.00000
    166       7.1832      0.00000
    167       7.2636      0.00000
    168       7.3305      0.00000
    169       7.3485      0.00000
    170       7.3810      0.00000
    171       7.4533      0.00000
    172       7.5695      0.00000
    173       7.5911      0.00000
    174       7.6142      0.00000
    175       7.6779      0.00000
    176       7.7373      0.00000
    177       7.8115      0.00000
    178       7.8643      0.00000
    179       7.9751      0.00000
    180       8.1763      0.00000
    181       8.2514      0.00000
    182       8.4185      0.00000
    183       8.4981      0.00000
    184       8.7386      0.00000
    185       8.8600      0.00000
    186       8.9855      0.00000
    187       9.1375      0.00000
    188       9.2470      0.00000
    189       9.2979      0.00000
    190       9.4042      0.00000
    191       9.6861      0.00000
    192       9.7649      0.00000
    193       9.8888      0.00000
    194       9.9856      0.00000
    195      10.0765      0.00000
    196      10.2350      0.00000
    197      10.3238      0.00000
    198      10.3571      0.00000
    199      10.3831      0.00000
    200      10.4536      0.00000
    201      10.5499      0.00000
    202      10.6920      0.00000
    203      10.7295      0.00000
    204      10.7871      0.00000
    205      10.8932      0.00000

 k-point     6 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9068      1.00000
      3     -53.9048      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1690      1.00000
     10     -30.1603      1.00000
     11     -30.1590      1.00000
     12     -30.1233      1.00000
     13     -30.1151      1.00000
     14     -30.0942      1.00000
     15     -30.0857      1.00000
     16     -30.0840      1.00000
     17     -30.0819      1.00000
     18     -30.0811      1.00000
     19     -30.0809      1.00000
     20     -30.0735      1.00000
     21     -30.0551      1.00000
     22     -30.0456      1.00000
     23     -30.0357      1.00000
     24     -29.9059      1.00000
     25     -29.9057      1.00000
     26     -29.8693      1.00000
     27     -29.8692      1.00000
     28     -29.8129      1.00000
     29     -29.8120      1.00000
     30     -28.8561      1.00000
     31     -28.1228      1.00000
     32     -27.9096      1.00000
     33     -21.6092      1.00000
     34     -21.5430      1.00000
     35     -21.5267      1.00000
     36     -21.5198      1.00000
     37     -21.4726      1.00000
     38     -21.4566      1.00000
     39     -21.2982      1.00000
     40     -21.2228      1.00000
     41     -13.4889      1.00000
     42     -13.4491      1.00000
     43     -13.3947      1.00000
     44     -13.3388      1.00000
     45     -13.2049      1.00000
     46     -13.1044      1.00000
     47     -13.0055      1.00000
     48     -12.8131      1.00000
     49     -12.6943      1.00000
     50     -12.6626      1.00000
     51     -12.6370      1.00000
     52     -12.6347      1.00000
     53     -12.6269      1.00000
     54     -12.6214      1.00000
     55     -12.6162      1.00000
     56     -12.5544      1.00000
     57     -12.5448      1.00000
     58     -12.5398      1.00000
     59     -12.5386      1.00000
     60     -12.4951      1.00000
     61     -12.4518      1.00000
     62     -12.4296      1.00000
     63      -7.2924      1.00000
     64      -7.2135      1.00000
     65      -7.1447      1.00000
     66      -7.0219      1.00000
     67      -6.9143      1.00000
     68      -6.8661      1.00000
     69      -6.7838      1.00000
     70      -6.7721      1.00000
     71      -6.7529      1.00000
     72      -6.7384      1.00000
     73      -6.7318      1.00000
     74      -6.7255      1.00000
     75      -6.7023      1.00000
     76      -6.6541      1.00000
     77      -6.6398      1.00000
     78      -6.6154      1.00000
     79      -6.5960      1.00000
     80      -6.5894      1.00000
     81      -6.5619      1.00000
     82      -6.5219      1.00000
     83      -6.4344      1.00000
     84      -6.4227      1.00000
     85      -6.4159      1.00000
     86      -6.3578      1.00000
     87      -0.8577      1.00000
     88      -0.6695      1.00000
     89      -0.5549      1.00000
     90      -0.4518      1.00000
     91      -0.3842      1.00000
     92      -0.2262      1.00000
     93      -0.0633      1.00000
     94      -0.0436      1.00000
     95      -0.0356      1.00000
     96       0.0491      1.00000
     97       0.0817      1.00000
     98       0.1075      1.00000
     99       0.1418      1.00000
    100       0.2005      1.00000
    101       0.2223      1.00000
    102       0.5898      1.00000
    103       0.6236      1.00000
    104       0.6352      1.00000
    105       0.6662      1.00000
    106       0.7635      1.00000
    107       0.7749      1.00000
    108       0.7933      1.00000
    109       0.8752      1.00000
    110       0.9170      1.00000
    111       0.9545      1.00000
    112       0.9886      1.00000
    113       1.0121      1.00000
    114       1.0577      1.00000
    115       1.0815      1.00000
    116       1.1293      1.00000
    117       1.1733      1.00000
    118       1.2069      1.00000
    119       1.2174      1.00000
    120       1.3310      1.00000
    121       1.4370      1.00000
    122       1.5185      1.00000
    123       1.5382      1.00000
    124       1.6095      1.00000
    125       1.7458      1.00000
    126       1.8017      1.00000
    127       1.8275      1.00000
    128       1.8757      1.00000
    129       1.9191      1.00000
    130       2.0022      1.00000
    131       2.0305      1.00000
    132       2.1313      1.00000
    133       2.1883      1.00000
    134       2.2642      1.00000
    135       2.3115      1.00000
    136       2.3256      1.00000
    137       2.3747      1.00000
    138       2.4176      1.00000
    139       2.5093      1.00000
    140       2.5351      1.00000
    141       2.5926      1.00000
    142       2.6329      1.00000
    143       2.6470      1.00000
    144       2.6736      1.00000
    145       2.7729      1.00000
    146       2.8716      1.00000
    147       2.8973      1.00000
    148       3.0150      1.00000
    149       3.0168      1.00000
    150       3.1354      1.00000
    151       3.1578      1.00000
    152       3.1866      1.00000
    153       3.3967      1.00000
    154       5.7904      1.00000
    155       6.1655      0.00005
    156       6.1819      0.00001
    157       6.2233      0.00000
    158       6.4371      0.00000
    159       6.4821      0.00000
    160       6.6544      0.00000
    161       6.9090      0.00000
    162       6.9235      0.00000
    163       7.1380      0.00000
    164       7.1636      0.00000
    165       7.2162      0.00000
    166       7.3396      0.00000
    167       7.3676      0.00000
    168       7.3875      0.00000
    169       7.3997      0.00000
    170       7.4093      0.00000
    171       7.4813      0.00000
    172       7.5878      0.00000
    173       7.6397      0.00000
    174       7.6619      0.00000
    175       7.6803      0.00000
    176       7.7263      0.00000
    177       7.7768      0.00000
    178       7.8558      0.00000
    179       7.9073      0.00000
    180       7.9780      0.00000
    181       8.1062      0.00000
    182       8.3386      0.00000
    183       8.4337      0.00000
    184       8.4983      0.00000
    185       8.6104      0.00000
    186       8.6598      0.00000
    187       8.9031      0.00000
    188       8.9633      0.00000
    189       9.1990      0.00000
    190       9.2670      0.00000
    191       9.4949      0.00000
    192       9.7049      0.00000
    193       9.9061      0.00000
    194       9.9782      0.00000
    195      10.1033      0.00000
    196      10.1141      0.00000
    197      10.3444      0.00000
    198      10.4290      0.00000
    199      10.4761      0.00000
    200      10.5041      0.00000
    201      10.5429      0.00000
    202      10.6058      0.00000
    203      10.6567      0.00000
    204      10.8631      0.00000
    205      10.9618      0.00000

 k-point     7 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9068      1.00000
      3     -53.9048      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1690      1.00000
     10     -30.1590      1.00000
     11     -30.1562      1.00000
     12     -30.1233      1.00000
     13     -30.1151      1.00000
     14     -30.0942      1.00000
     15     -30.0881      1.00000
     16     -30.0857      1.00000
     17     -30.0819      1.00000
     18     -30.0799      1.00000
     19     -30.0795      1.00000
     20     -30.0735      1.00000
     21     -30.0551      1.00000
     22     -30.0456      1.00000
     23     -30.0354      1.00000
     24     -29.9059      1.00000
     25     -29.9057      1.00000
     26     -29.8707      1.00000
     27     -29.8707      1.00000
     28     -29.8129      1.00000
     29     -29.8120      1.00000
     30     -28.8565      1.00000
     31     -28.1228      1.00000
     32     -27.9096      1.00000
     33     -21.5899      1.00000
     34     -21.5464      1.00000
     35     -21.5272      1.00000
     36     -21.5055      1.00000
     37     -21.4888      1.00000
     38     -21.4713      1.00000
     39     -21.2834      1.00000
     40     -21.2381      1.00000
     41     -13.4442      1.00000
     42     -13.3845      1.00000
     43     -13.3510      1.00000
     44     -13.2726      1.00000
     45     -13.2104      1.00000
     46     -13.1017      1.00000
     47     -12.9830      1.00000
     48     -12.8891      1.00000
     49     -12.7830      1.00000
     50     -12.6820      1.00000
     51     -12.6647      1.00000
     52     -12.6502      1.00000
     53     -12.6374      1.00000
     54     -12.6271      1.00000
     55     -12.5948      1.00000
     56     -12.5700      1.00000
     57     -12.5466      1.00000
     58     -12.5269      1.00000
     59     -12.5224      1.00000
     60     -12.5018      1.00000
     61     -12.4736      1.00000
     62     -12.4648      1.00000
     63      -7.2020      1.00000
     64      -7.1215      1.00000
     65      -7.0629      1.00000
     66      -6.9600      1.00000
     67      -6.9301      1.00000
     68      -6.8818      1.00000
     69      -6.8347      1.00000
     70      -6.8280      1.00000
     71      -6.7958      1.00000
     72      -6.7832      1.00000
     73      -6.7512      1.00000
     74      -6.7281      1.00000
     75      -6.7115      1.00000
     76      -6.6644      1.00000
     77      -6.6534      1.00000
     78      -6.6210      1.00000
     79      -6.6037      1.00000
     80      -6.5900      1.00000
     81      -6.5781      1.00000
     82      -6.5032      1.00000
     83      -6.4782      1.00000
     84      -6.4470      1.00000
     85      -6.4281      1.00000
     86      -6.3990      1.00000
     87      -0.6854      1.00000
     88      -0.5231      1.00000
     89      -0.4452      1.00000
     90      -0.3110      1.00000
     91      -0.2124      1.00000
     92      -0.0833      1.00000
     93      -0.0075      1.00000
     94       0.1073      1.00000
     95       0.1454      1.00000
     96       0.1578      1.00000
     97       0.1979      1.00000
     98       0.2283      1.00000
     99       0.2541      1.00000
    100       0.2784      1.00000
    101       0.3259      1.00000
    102       0.4936      1.00000
    103       0.5069      1.00000
    104       0.6284      1.00000
    105       0.6569      1.00000
    106       0.6778      1.00000
    107       0.7261      1.00000
    108       0.7431      1.00000
    109       0.7747      1.00000
    110       0.8535      1.00000
    111       0.8733      1.00000
    112       0.9158      1.00000
    113       0.9431      1.00000
    114       0.9847      1.00000
    115       1.0524      1.00000
    116       1.0883      1.00000
    117       1.1133      1.00000
    118       1.1599      1.00000
    119       1.2212      1.00000
    120       1.2326      1.00000
    121       1.3344      1.00000
    122       1.3738      1.00000
    123       1.4188      1.00000
    124       1.5198      1.00000
    125       1.6212      1.00000
    126       1.7067      1.00000
    127       1.7293      1.00000
    128       1.8170      1.00000
    129       1.9374      1.00000
    130       2.0221      1.00000
    131       2.0779      1.00000
    132       2.1182      1.00000
    133       2.1943      1.00000
    134       2.3239      1.00000
    135       2.3497      1.00000
    136       2.3810      1.00000
    137       2.4282      1.00000
    138       2.4467      1.00000
    139       2.5304      1.00000
    140       2.5429      1.00000
    141       2.5596      1.00000
    142       2.5780      1.00000
    143       2.6162      1.00000
    144       2.6926      1.00000
    145       2.7261      1.00000
    146       2.7638      1.00000
    147       2.8176      1.00000
    148       2.8657      1.00000
    149       2.9225      1.00000
    150       3.0548      1.00000
    151       3.0846      1.00000
    152       3.1235      1.00000
    153       3.2094      1.00000
    154       6.1547      0.00017
    155       6.2275      0.00000
    156       6.3439      0.00000
    157       6.4443      0.00000
    158       6.5139      0.00000
    159       6.5972      0.00000
    160       6.7595      0.00000
    161       6.9014      0.00000
    162       6.9736      0.00000
    163       6.9769      0.00000
    164       7.1143      0.00000
    165       7.1593      0.00000
    166       7.1833      0.00000
    167       7.2634      0.00000
    168       7.3306      0.00000
    169       7.3475      0.00000
    170       7.3800      0.00000
    171       7.4537      0.00000
    172       7.5691      0.00000
    173       7.5909      0.00000
    174       7.6138      0.00000
    175       7.6772      0.00000
    176       7.7364      0.00000
    177       7.8111      0.00000
    178       7.8636      0.00000
    179       7.9743      0.00000
    180       8.1763      0.00000
    181       8.2515      0.00000
    182       8.4196      0.00000
    183       8.4987      0.00000
    184       8.7395      0.00000
    185       8.8606      0.00000
    186       8.9860      0.00000
    187       9.1384      0.00000
    188       9.2470      0.00000
    189       9.2975      0.00000
    190       9.4047      0.00000
    191       9.6863      0.00000
    192       9.7656      0.00000
    193       9.8890      0.00000
    194       9.9866      0.00000
    195      10.0771      0.00000
    196      10.2349      0.00000
    197      10.3237      0.00000
    198      10.3571      0.00000
    199      10.3827      0.00000
    200      10.4537      0.00000
    201      10.5502      0.00000
    202      10.6845      0.00000
    203      10.7410      0.00000
    204      10.7845      0.00000
    205      10.8804      0.00000

 k-point     8 :      -0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9068      1.00000
      3     -53.9048      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1690      1.00000
     10     -30.1590      1.00000
     11     -30.1562      1.00000
     12     -30.1233      1.00000
     13     -30.1151      1.00000
     14     -30.0942      1.00000
     15     -30.0881      1.00000
     16     -30.0857      1.00000
     17     -30.0819      1.00000
     18     -30.0799      1.00000
     19     -30.0795      1.00000
     20     -30.0735      1.00000
     21     -30.0551      1.00000
     22     -30.0456      1.00000
     23     -30.0354      1.00000
     24     -29.9059      1.00000
     25     -29.9057      1.00000
     26     -29.8707      1.00000
     27     -29.8707      1.00000
     28     -29.8129      1.00000
     29     -29.8120      1.00000
     30     -28.8565      1.00000
     31     -28.1228      1.00000
     32     -27.9096      1.00000
     33     -21.5899      1.00000
     34     -21.5464      1.00000
     35     -21.5272      1.00000
     36     -21.5055      1.00000
     37     -21.4888      1.00000
     38     -21.4713      1.00000
     39     -21.2834      1.00000
     40     -21.2381      1.00000
     41     -13.4442      1.00000
     42     -13.3845      1.00000
     43     -13.3510      1.00000
     44     -13.2726      1.00000
     45     -13.2104      1.00000
     46     -13.1017      1.00000
     47     -12.9830      1.00000
     48     -12.8891      1.00000
     49     -12.7830      1.00000
     50     -12.6820      1.00000
     51     -12.6647      1.00000
     52     -12.6501      1.00000
     53     -12.6374      1.00000
     54     -12.6271      1.00000
     55     -12.5948      1.00000
     56     -12.5700      1.00000
     57     -12.5466      1.00000
     58     -12.5269      1.00000
     59     -12.5224      1.00000
     60     -12.5018      1.00000
     61     -12.4736      1.00000
     62     -12.4648      1.00000
     63      -7.2020      1.00000
     64      -7.1215      1.00000
     65      -7.0629      1.00000
     66      -6.9600      1.00000
     67      -6.9301      1.00000
     68      -6.8818      1.00000
     69      -6.8347      1.00000
     70      -6.8280      1.00000
     71      -6.7958      1.00000
     72      -6.7832      1.00000
     73      -6.7512      1.00000
     74      -6.7281      1.00000
     75      -6.7115      1.00000
     76      -6.6644      1.00000
     77      -6.6534      1.00000
     78      -6.6210      1.00000
     79      -6.6037      1.00000
     80      -6.5900      1.00000
     81      -6.5781      1.00000
     82      -6.5032      1.00000
     83      -6.4782      1.00000
     84      -6.4470      1.00000
     85      -6.4281      1.00000
     86      -6.3990      1.00000
     87      -0.6854      1.00000
     88      -0.5231      1.00000
     89      -0.4452      1.00000
     90      -0.3110      1.00000
     91      -0.2124      1.00000
     92      -0.0833      1.00000
     93      -0.0075      1.00000
     94       0.1073      1.00000
     95       0.1454      1.00000
     96       0.1578      1.00000
     97       0.1979      1.00000
     98       0.2283      1.00000
     99       0.2541      1.00000
    100       0.2784      1.00000
    101       0.3259      1.00000
    102       0.4936      1.00000
    103       0.5069      1.00000
    104       0.6284      1.00000
    105       0.6569      1.00000
    106       0.6778      1.00000
    107       0.7261      1.00000
    108       0.7431      1.00000
    109       0.7747      1.00000
    110       0.8535      1.00000
    111       0.8733      1.00000
    112       0.9158      1.00000
    113       0.9431      1.00000
    114       0.9847      1.00000
    115       1.0524      1.00000
    116       1.0883      1.00000
    117       1.1133      1.00000
    118       1.1599      1.00000
    119       1.2212      1.00000
    120       1.2326      1.00000
    121       1.3344      1.00000
    122       1.3738      1.00000
    123       1.4188      1.00000
    124       1.5198      1.00000
    125       1.6212      1.00000
    126       1.7067      1.00000
    127       1.7293      1.00000
    128       1.8170      1.00000
    129       1.9374      1.00000
    130       2.0221      1.00000
    131       2.0779      1.00000
    132       2.1182      1.00000
    133       2.1943      1.00000
    134       2.3239      1.00000
    135       2.3497      1.00000
    136       2.3810      1.00000
    137       2.4282      1.00000
    138       2.4467      1.00000
    139       2.5304      1.00000
    140       2.5429      1.00000
    141       2.5596      1.00000
    142       2.5780      1.00000
    143       2.6162      1.00000
    144       2.6926      1.00000
    145       2.7261      1.00000
    146       2.7638      1.00000
    147       2.8176      1.00000
    148       2.8657      1.00000
    149       2.9225      1.00000
    150       3.0548      1.00000
    151       3.0846      1.00000
    152       3.1235      1.00000
    153       3.2094      1.00000
    154       6.1547      0.00017
    155       6.2275      0.00000
    156       6.3439      0.00000
    157       6.4443      0.00000
    158       6.5139      0.00000
    159       6.5972      0.00000
    160       6.7595      0.00000
    161       6.9014      0.00000
    162       6.9736      0.00000
    163       6.9769      0.00000
    164       7.1143      0.00000
    165       7.1593      0.00000
    166       7.1833      0.00000
    167       7.2634      0.00000
    168       7.3306      0.00000
    169       7.3475      0.00000
    170       7.3800      0.00000
    171       7.4537      0.00000
    172       7.5691      0.00000
    173       7.5909      0.00000
    174       7.6138      0.00000
    175       7.6772      0.00000
    176       7.7364      0.00000
    177       7.8111      0.00000
    178       7.8636      0.00000
    179       7.9743      0.00000
    180       8.1763      0.00000
    181       8.2515      0.00000
    182       8.4196      0.00000
    183       8.4987      0.00000
    184       8.7395      0.00000
    185       8.8606      0.00000
    186       8.9860      0.00000
    187       9.1384      0.00000
    188       9.2470      0.00000
    189       9.2975      0.00000
    190       9.4047      0.00000
    191       9.6863      0.00000
    192       9.7656      0.00000
    193       9.8890      0.00000
    194       9.9866      0.00000
    195      10.0771      0.00000
    196      10.2349      0.00000
    197      10.3237      0.00000
    198      10.3571      0.00000
    199      10.3827      0.00000
    200      10.4537      0.00000
    201      10.5501      0.00000
    202      10.6983      0.00000
    203      10.7391      0.00000
    204      10.7852      0.00000
    205      10.8890      0.00000

 k-point     9 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9067      1.00000
      3     -53.9049      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1687      1.00000
     10     -30.1603      1.00000
     11     -30.1587      1.00000
     12     -30.1153      1.00000
     13     -30.1149      1.00000
     14     -30.0950      1.00000
     15     -30.0927      1.00000
     16     -30.0838      1.00000
     17     -30.0813      1.00000
     18     -30.0809      1.00000
     19     -30.0746      1.00000
     20     -30.0729      1.00000
     21     -30.0563      1.00000
     22     -30.0530      1.00000
     23     -30.0357      1.00000
     24     -29.9059      1.00000
     25     -29.9056      1.00000
     26     -29.8693      1.00000
     27     -29.8692      1.00000
     28     -29.8130      1.00000
     29     -29.8126      1.00000
     30     -28.8561      1.00000
     31     -28.1228      1.00000
     32     -27.9097      1.00000
     33     -21.5948      1.00000
     34     -21.5414      1.00000
     35     -21.5325      1.00000
     36     -21.5174      1.00000
     37     -21.4715      1.00000
     38     -21.4650      1.00000
     39     -21.3024      1.00000
     40     -21.2253      1.00000
     41     -13.4618      1.00000
     42     -13.3907      1.00000
     43     -13.3826      1.00000
     44     -13.2715      1.00000
     45     -13.1749      1.00000
     46     -13.1279      1.00000
     47     -13.0394      1.00000
     48     -12.8386      1.00000
     49     -12.7703      1.00000
     50     -12.6846      1.00000
     51     -12.6419      1.00000
     52     -12.6293      1.00000
     53     -12.6259      1.00000
     54     -12.6163      1.00000
     55     -12.6019      1.00000
     56     -12.5603      1.00000
     57     -12.5600      1.00000
     58     -12.5462      1.00000
     59     -12.5222      1.00000
     60     -12.5136      1.00000
     61     -12.4747      1.00000
     62     -12.4363      1.00000
     63      -7.2008      1.00000
     64      -7.1739      1.00000
     65      -6.9882      1.00000
     66      -6.9731      1.00000
     67      -6.9592      1.00000
     68      -6.9309      1.00000
     69      -6.8172      1.00000
     70      -6.8166      1.00000
     71      -6.8119      1.00000
     72      -6.7699      1.00000
     73      -6.7619      1.00000
     74      -6.7297      1.00000
     75      -6.7088      1.00000
     76      -6.7081      1.00000
     77      -6.6454      1.00000
     78      -6.6344      1.00000
     79      -6.5941      1.00000
     80      -6.5891      1.00000
     81      -6.5250      1.00000
     82      -6.4940      1.00000
     83      -6.4697      1.00000
     84      -6.4477      1.00000
     85      -6.4094      1.00000
     86      -6.3722      1.00000
     87      -0.7201      1.00000
     88      -0.5585      1.00000
     89      -0.5518      1.00000
     90      -0.4732      1.00000
     91      -0.2434      1.00000
     92      -0.0506      1.00000
     93      -0.0150      1.00000
     94       0.1162      1.00000
     95       0.1253      1.00000
     96       0.1551      1.00000
     97       0.1635      1.00000
     98       0.2180      1.00000
     99       0.2263      1.00000
    100       0.2560      1.00000
    101       0.2769      1.00000
    102       0.4818      1.00000
    103       0.4950      1.00000
    104       0.6541      1.00000
    105       0.6716      1.00000
    106       0.6842      1.00000
    107       0.7454      1.00000
    108       0.7612      1.00000
    109       0.8688      1.00000
    110       0.8800      1.00000
    111       0.8923      1.00000
    112       0.9034      1.00000
    113       0.9634      1.00000
    114       0.9790      1.00000
    115       1.0008      1.00000
    116       1.0997      1.00000
    117       1.1566      1.00000
    118       1.1828      1.00000
    119       1.2143      1.00000
    120       1.3008      1.00000
    121       1.3073      1.00000
    122       1.3080      1.00000
    123       1.4448      1.00000
    124       1.6471      1.00000
    125       1.6750      1.00000
    126       1.7641      1.00000
    127       1.8294      1.00000
    128       1.8693      1.00000
    129       1.9180      1.00000
    130       2.0586      1.00000
    131       2.0649      1.00000
    132       2.0755      1.00000
    133       2.1787      1.00000
    134       2.2066      1.00000
    135       2.3553      1.00000
    136       2.4029      1.00000
    137       2.4261      1.00000
    138       2.4809      1.00000
    139       2.5606      1.00000
    140       2.5719      1.00000
    141       2.5879      1.00000
    142       2.6016      1.00000
    143       2.6247      1.00000
    144       2.6258      1.00000
    145       2.7407      1.00000
    146       2.8071      1.00000
    147       2.8425      1.00000
    148       2.9144      1.00000
    149       2.9622      1.00000
    150       2.9850      1.00000
    151       3.0037      1.00000
    152       3.1548      1.00000
    153       3.2156      1.00000
    154       6.1668      0.00004
    155       6.2183      0.00000
    156       6.4146      0.00000
    157       6.4634      0.00000
    158       6.4720      0.00000
    159       6.6199      0.00000
    160       6.8276      0.00000
    161       6.8990      0.00000
    162       6.9526      0.00000
    163       7.0130      0.00000
    164       7.0431      0.00000
    165       7.0471      0.00000
    166       7.1281      0.00000
    167       7.1425      0.00000
    168       7.3022      0.00000
    169       7.3729      0.00000
    170       7.4168      0.00000
    171       7.4190      0.00000
    172       7.6522      0.00000
    173       7.6524      0.00000
    174       7.7104      0.00000
    175       7.7113      0.00000
    176       7.7832      0.00000
    177       7.8014      0.00000
    178       7.9321      0.00000
    179       8.1267      0.00000
    180       8.2836      0.00000
    181       8.3466      0.00000
    182       8.3822      0.00000
    183       8.4458      0.00000
    184       8.5111      0.00000
    185       8.7188      0.00000
    186       8.7866      0.00000
    187       9.0068      0.00000
    188       9.0606      0.00000
    189       9.1623      0.00000
    190       9.4212      0.00000
    191       9.5473      0.00000
    192       9.7190      0.00000
    193       9.7406      0.00000
    194       9.9317      0.00000
    195      10.2033      0.00000
    196      10.2826      0.00000
    197      10.3142      0.00000
    198      10.3584      0.00000
    199      10.3841      0.00000
    200      10.4416      0.00000
    201      10.4563      0.00000
    202      10.7125      0.00000
    203      10.7275      0.00000
    204      10.8793      0.00000
    205      10.9877      0.00000

 k-point    10 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9067      1.00000
      3     -53.9049      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1686      1.00000
     10     -30.1587      1.00000
     11     -30.1561      1.00000
     12     -30.1153      1.00000
     13     -30.1149      1.00000
     14     -30.0950      1.00000
     15     -30.0927      1.00000
     16     -30.0880      1.00000
     17     -30.0799      1.00000
     18     -30.0795      1.00000
     19     -30.0746      1.00000
     20     -30.0729      1.00000
     21     -30.0563      1.00000
     22     -30.0530      1.00000
     23     -30.0354      1.00000
     24     -29.9059      1.00000
     25     -29.9056      1.00000
     26     -29.8707      1.00000
     27     -29.8707      1.00000
     28     -29.8130      1.00000
     29     -29.8126      1.00000
     30     -28.8565      1.00000
     31     -28.1228      1.00000
     32     -27.9097      1.00000
     33     -21.5767      1.00000
     34     -21.5359      1.00000
     35     -21.5256      1.00000
     36     -21.5172      1.00000
     37     -21.4877      1.00000
     38     -21.4807      1.00000
     39     -21.2873      1.00000
     40     -21.2409      1.00000
     41     -13.4369      1.00000
     42     -13.3250      1.00000
     43     -13.3237      1.00000
     44     -13.2093      1.00000
     45     -13.1826      1.00000
     46     -13.0923      1.00000
     47     -13.0329      1.00000
     48     -12.8849      1.00000
     49     -12.8394      1.00000
     50     -12.6869      1.00000
     51     -12.6683      1.00000
     52     -12.6482      1.00000
     53     -12.6476      1.00000
     54     -12.6253      1.00000
     55     -12.6017      1.00000
     56     -12.5909      1.00000
     57     -12.5480      1.00000
     58     -12.5456      1.00000
     59     -12.5249      1.00000
     60     -12.5185      1.00000
     61     -12.4939      1.00000
     62     -12.4742      1.00000
     63      -7.1351      1.00000
     64      -7.1113      1.00000
     65      -6.9647      1.00000
     66      -6.9463      1.00000
     67      -6.9094      1.00000
     68      -6.9075      1.00000
     69      -6.8920      1.00000
     70      -6.8568      1.00000
     71      -6.8344      1.00000
     72      -6.8219      1.00000
     73      -6.8212      1.00000
     74      -6.7938      1.00000
     75      -6.7616      1.00000
     76      -6.7432      1.00000
     77      -6.7033      1.00000
     78      -6.6889      1.00000
     79      -6.6076      1.00000
     80      -6.5645      1.00000
     81      -6.4898      1.00000
     82      -6.4546      1.00000
     83      -6.4544      1.00000
     84      -6.3818      1.00000
     85      -6.3668      1.00000
     86      -6.3597      1.00000
     87      -0.5063      1.00000
     88      -0.3804      1.00000
     89      -0.3246      1.00000
     90      -0.3085      1.00000
     91      -0.1645      1.00000
     92      -0.0666      1.00000
     93      -0.0639      1.00000
     94       0.1751      1.00000
     95       0.2070      1.00000
     96       0.2283      1.00000
     97       0.2548      1.00000
     98       0.2929      1.00000
     99       0.3103      1.00000
    100       0.3485      1.00000
    101       0.3897      1.00000
    102       0.4108      1.00000
    103       0.5506      1.00000
    104       0.5618      1.00000
    105       0.6036      1.00000
    106       0.6512      1.00000
    107       0.7600      1.00000
    108       0.7719      1.00000
    109       0.8000      1.00000
    110       0.8410      1.00000
    111       0.8426      1.00000
    112       0.8958      1.00000
    113       0.9181      1.00000
    114       0.9910      1.00000
    115       1.0151      1.00000
    116       1.0617      1.00000
    117       1.1164      1.00000
    118       1.1284      1.00000
    119       1.2237      1.00000
    120       1.2444      1.00000
    121       1.2965      1.00000
    122       1.3523      1.00000
    123       1.3813      1.00000
    124       1.3938      1.00000
    125       1.4424      1.00000
    126       1.4804      1.00000
    127       1.6226      1.00000
    128       1.6876      1.00000
    129       1.7561      1.00000
    130       1.8452      1.00000
    131       1.9407      1.00000
    132       2.1102      1.00000
    133       2.1809      1.00000
    134       2.2995      1.00000
    135       2.4584      1.00000
    136       2.4793      1.00000
    137       2.5399      1.00000
    138       2.5626      1.00000
    139       2.5787      1.00000
    140       2.5931      1.00000
    141       2.6285      1.00000
    142       2.6436      1.00000
    143       2.6725      1.00000
    144       2.7100      1.00000
    145       2.7314      1.00000
    146       2.7419      1.00000
    147       2.7674      1.00000
    148       2.7979      1.00000
    149       2.9618      1.00000
    150       2.9713      1.00000
    151       3.0005      1.00000
    152       3.0926      1.00000
    153       3.1158      1.00000
    154       6.4284      0.00000
    155       6.4294      0.00000
    156       6.4680      0.00000
    157       6.5563      0.00000
    158       6.5770      0.00000
    159       6.6876      0.00000
    160       6.8753      0.00000
    161       6.9761      0.00000
    162       6.9934      0.00000
    163       7.0209      0.00000
    164       7.0376      0.00000
    165       7.0529      0.00000
    166       7.1401      0.00000
    167       7.1432      0.00000
    168       7.1739      0.00000
    169       7.1812      0.00000
    170       7.2929      0.00000
    171       7.3668      0.00000
    172       7.3988      0.00000
    173       7.4641      0.00000
    174       7.4826      0.00000
    175       7.5591      0.00000
    176       7.9362      0.00000
    177       8.1699      0.00000
    178       8.2461      0.00000
    179       8.3306      0.00000
    180       8.3668      0.00000
    181       8.4193      0.00000
    182       8.4581      0.00000
    183       8.5699      0.00000
    184       8.7197      0.00000
    185       8.7707      0.00000
    186       8.9247      0.00000
    187       9.1507      0.00000
    188       9.3479      0.00000
    189       9.3763      0.00000
    190       9.5912      0.00000
    191       9.6044      0.00000
    192       9.7870      0.00000
    193       9.9250      0.00000
    194      10.0184      0.00000
    195      10.0292      0.00000
    196      10.0949      0.00000
    197      10.1899      0.00000
    198      10.2569      0.00000
    199      10.4948      0.00000
    200      10.5788      0.00000
    201      10.6027      0.00000
    202      10.6174      0.00000
    203      10.6989      0.00000
    204      10.7080      0.00000
    205      10.7779      0.00000

 k-point    11 :      -0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9067      1.00000
      3     -53.9049      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1686      1.00000
     10     -30.1587      1.00000
     11     -30.1561      1.00000
     12     -30.1153      1.00000
     13     -30.1149      1.00000
     14     -30.0950      1.00000
     15     -30.0927      1.00000
     16     -30.0880      1.00000
     17     -30.0799      1.00000
     18     -30.0795      1.00000
     19     -30.0746      1.00000
     20     -30.0729      1.00000
     21     -30.0563      1.00000
     22     -30.0530      1.00000
     23     -30.0354      1.00000
     24     -29.9059      1.00000
     25     -29.9056      1.00000
     26     -29.8707      1.00000
     27     -29.8707      1.00000
     28     -29.8130      1.00000
     29     -29.8126      1.00000
     30     -28.8565      1.00000
     31     -28.1228      1.00000
     32     -27.9097      1.00000
     33     -21.5767      1.00000
     34     -21.5359      1.00000
     35     -21.5256      1.00000
     36     -21.5172      1.00000
     37     -21.4877      1.00000
     38     -21.4807      1.00000
     39     -21.2873      1.00000
     40     -21.2409      1.00000
     41     -13.4369      1.00000
     42     -13.3250      1.00000
     43     -13.3237      1.00000
     44     -13.2093      1.00000
     45     -13.1826      1.00000
     46     -13.0923      1.00000
     47     -13.0329      1.00000
     48     -12.8849      1.00000
     49     -12.8394      1.00000
     50     -12.6869      1.00000
     51     -12.6683      1.00000
     52     -12.6482      1.00000
     53     -12.6476      1.00000
     54     -12.6253      1.00000
     55     -12.6017      1.00000
     56     -12.5909      1.00000
     57     -12.5480      1.00000
     58     -12.5456      1.00000
     59     -12.5249      1.00000
     60     -12.5185      1.00000
     61     -12.4939      1.00000
     62     -12.4742      1.00000
     63      -7.1351      1.00000
     64      -7.1113      1.00000
     65      -6.9647      1.00000
     66      -6.9463      1.00000
     67      -6.9094      1.00000
     68      -6.9075      1.00000
     69      -6.8920      1.00000
     70      -6.8568      1.00000
     71      -6.8344      1.00000
     72      -6.8219      1.00000
     73      -6.8212      1.00000
     74      -6.7938      1.00000
     75      -6.7616      1.00000
     76      -6.7433      1.00000
     77      -6.7033      1.00000
     78      -6.6889      1.00000
     79      -6.6076      1.00000
     80      -6.5645      1.00000
     81      -6.4898      1.00000
     82      -6.4546      1.00000
     83      -6.4544      1.00000
     84      -6.3818      1.00000
     85      -6.3668      1.00000
     86      -6.3597      1.00000
     87      -0.5063      1.00000
     88      -0.3804      1.00000
     89      -0.3246      1.00000
     90      -0.3085      1.00000
     91      -0.1645      1.00000
     92      -0.0666      1.00000
     93      -0.0639      1.00000
     94       0.1751      1.00000
     95       0.2070      1.00000
     96       0.2283      1.00000
     97       0.2548      1.00000
     98       0.2929      1.00000
     99       0.3103      1.00000
    100       0.3485      1.00000
    101       0.3897      1.00000
    102       0.4108      1.00000
    103       0.5506      1.00000
    104       0.5618      1.00000
    105       0.6036      1.00000
    106       0.6512      1.00000
    107       0.7600      1.00000
    108       0.7719      1.00000
    109       0.8000      1.00000
    110       0.8410      1.00000
    111       0.8426      1.00000
    112       0.8958      1.00000
    113       0.9181      1.00000
    114       0.9910      1.00000
    115       1.0151      1.00000
    116       1.0617      1.00000
    117       1.1164      1.00000
    118       1.1284      1.00000
    119       1.2237      1.00000
    120       1.2444      1.00000
    121       1.2965      1.00000
    122       1.3523      1.00000
    123       1.3813      1.00000
    124       1.3938      1.00000
    125       1.4424      1.00000
    126       1.4805      1.00000
    127       1.6226      1.00000
    128       1.6876      1.00000
    129       1.7561      1.00000
    130       1.8452      1.00000
    131       1.9407      1.00000
    132       2.1102      1.00000
    133       2.1809      1.00000
    134       2.2994      1.00000
    135       2.4584      1.00000
    136       2.4793      1.00000
    137       2.5399      1.00000
    138       2.5626      1.00000
    139       2.5787      1.00000
    140       2.5931      1.00000
    141       2.6285      1.00000
    142       2.6436      1.00000
    143       2.6725      1.00000
    144       2.7100      1.00000
    145       2.7314      1.00000
    146       2.7419      1.00000
    147       2.7674      1.00000
    148       2.7979      1.00000
    149       2.9618      1.00000
    150       2.9713      1.00000
    151       3.0005      1.00000
    152       3.0926      1.00000
    153       3.1158      1.00000
    154       6.4284      0.00000
    155       6.4294      0.00000
    156       6.4680      0.00000
    157       6.5563      0.00000
    158       6.5770      0.00000
    159       6.6876      0.00000
    160       6.8753      0.00000
    161       6.9761      0.00000
    162       6.9934      0.00000
    163       7.0209      0.00000
    164       7.0376      0.00000
    165       7.0529      0.00000
    166       7.1401      0.00000
    167       7.1432      0.00000
    168       7.1739      0.00000
    169       7.1812      0.00000
    170       7.2929      0.00000
    171       7.3668      0.00000
    172       7.3988      0.00000
    173       7.4641      0.00000
    174       7.4826      0.00000
    175       7.5591      0.00000
    176       7.9362      0.00000
    177       8.1699      0.00000
    178       8.2461      0.00000
    179       8.3306      0.00000
    180       8.3668      0.00000
    181       8.4193      0.00000
    182       8.4581      0.00000
    183       8.5699      0.00000
    184       8.7197      0.00000
    185       8.7707      0.00000
    186       8.9247      0.00000
    187       9.1507      0.00000
    188       9.3479      0.00000
    189       9.3763      0.00000
    190       9.5912      0.00000
    191       9.6044      0.00000
    192       9.7870      0.00000
    193       9.9250      0.00000
    194      10.0184      0.00000
    195      10.0292      0.00000
    196      10.0949      0.00000
    197      10.1899      0.00000
    198      10.2569      0.00000
    199      10.4948      0.00000
    200      10.5790      0.00000
    201      10.6029      0.00000
    202      10.6176      0.00000
    203      10.7007      0.00000
    204      10.7098      0.00000
    205      10.7810      0.00000

 k-point    12 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9067      1.00000
      3     -53.9049      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1687      1.00000
     10     -30.1603      1.00000
     11     -30.1587      1.00000
     12     -30.1155      1.00000
     13     -30.1147      1.00000
     14     -30.0950      1.00000
     15     -30.0926      1.00000
     16     -30.0838      1.00000
     17     -30.0813      1.00000
     18     -30.0809      1.00000
     19     -30.0747      1.00000
     20     -30.0727      1.00000
     21     -30.0564      1.00000
     22     -30.0530      1.00000
     23     -30.0357      1.00000
     24     -29.9059      1.00000
     25     -29.9056      1.00000
     26     -29.8693      1.00000
     27     -29.8692      1.00000
     28     -29.8130      1.00000
     29     -29.8126      1.00000
     30     -28.8561      1.00000
     31     -28.1228      1.00000
     32     -27.9097      1.00000
     33     -21.5948      1.00000
     34     -21.5413      1.00000
     35     -21.5326      1.00000
     36     -21.5174      1.00000
     37     -21.4715      1.00000
     38     -21.4650      1.00000
     39     -21.3024      1.00000
     40     -21.2253      1.00000
     41     -13.4700      1.00000
     42     -13.3897      1.00000
     43     -13.3558      1.00000
     44     -13.2693      1.00000
     45     -13.2376      1.00000
     46     -13.0921      1.00000
     47     -13.0232      1.00000
     48     -12.8494      1.00000
     49     -12.7738      1.00000
     50     -12.6828      1.00000
     51     -12.6339      1.00000
     52     -12.6299      1.00000
     53     -12.6257      1.00000
     54     -12.6195      1.00000
     55     -12.6036      1.00000
     56     -12.5633      1.00000
     57     -12.5583      1.00000
     58     -12.5427      1.00000
     59     -12.5250      1.00000
     60     -12.5194      1.00000
     61     -12.4694      1.00000
     62     -12.4364      1.00000
     63      -7.1889      1.00000
     64      -7.1700      1.00000
     65      -7.0269      1.00000
     66      -7.0074      1.00000
     67      -6.9491      1.00000
     68      -6.8727      1.00000
     69      -6.8400      1.00000
     70      -6.8343      1.00000
     71      -6.7837      1.00000
     72      -6.7779      1.00000
     73      -6.7565      1.00000
     74      -6.7289      1.00000
     75      -6.7075      1.00000
     76      -6.6943      1.00000
     77      -6.6506      1.00000
     78      -6.6280      1.00000
     79      -6.6004      1.00000
     80      -6.5980      1.00000
     81      -6.5273      1.00000
     82      -6.4942      1.00000
     83      -6.4652      1.00000
     84      -6.4437      1.00000
     85      -6.4129      1.00000
     86      -6.3725      1.00000
     87      -0.7100      1.00000
     88      -0.5999      1.00000
     89      -0.5399      1.00000
     90      -0.4484      1.00000
     91      -0.2357      1.00000
     92      -0.0960      1.00000
     93       0.0265      1.00000
     94       0.0968      1.00000
     95       0.1219      1.00000
     96       0.1364      1.00000
     97       0.1684      1.00000
     98       0.2206      1.00000
     99       0.2474      1.00000
    100       0.2653      1.00000
    101       0.3238      1.00000
    102       0.4993      1.00000
    103       0.5337      1.00000
    104       0.5899      1.00000
    105       0.6094      1.00000
    106       0.6592      1.00000
    107       0.7180      1.00000
    108       0.7553      1.00000
    109       0.7732      1.00000
    110       0.8690      1.00000
    111       0.8967      1.00000
    112       0.9161      1.00000
    113       0.9601      1.00000
    114       1.0026      1.00000
    115       1.0971      1.00000
    116       1.1609      1.00000
    117       1.1611      1.00000
    118       1.2023      1.00000
    119       1.2431      1.00000
    120       1.2534      1.00000
    121       1.2925      1.00000
    122       1.3615      1.00000
    123       1.4854      1.00000
    124       1.5832      1.00000
    125       1.6112      1.00000
    126       1.7100      1.00000
    127       1.8657      1.00000
    128       1.8783      1.00000
    129       1.9929      1.00000
    130       2.0140      1.00000
    131       2.0378      1.00000
    132       2.1217      1.00000
    133       2.2100      1.00000
    134       2.2595      1.00000
    135       2.3166      1.00000
    136       2.3815      1.00000
    137       2.4198      1.00000
    138       2.4616      1.00000
    139       2.5175      1.00000
    140       2.5534      1.00000
    141       2.5904      1.00000
    142       2.6009      1.00000
    143       2.6393      1.00000
    144       2.6684      1.00000
    145       2.7356      1.00000
    146       2.8130      1.00000
    147       2.8328      1.00000
    148       2.9030      1.00000
    149       2.9166      1.00000
    150       3.0269      1.00000
    151       3.0326      1.00000
    152       3.1531      1.00000
    153       3.2111      1.00000
    154       6.1678      0.00004
    155       6.2163      0.00000
    156       6.4184      0.00000
    157       6.4497      0.00000
    158       6.4860      0.00000
    159       6.5316      0.00000
    160       6.8699      0.00000
    161       6.9045      0.00000
    162       6.9482      0.00000
    163       6.9906      0.00000
    164       7.0193      0.00000
    165       7.0982      0.00000
    166       7.1286      0.00000
    167       7.1418      0.00000
    168       7.3609      0.00000
    169       7.4138      0.00000
    170       7.4204      0.00000
    171       7.4623      0.00000
    172       7.6517      0.00000
    173       7.6653      0.00000
    174       7.6917      0.00000
    175       7.6961      0.00000
    176       7.7147      0.00000
    177       7.8159      0.00000
    178       7.9422      0.00000
    179       8.0235      0.00000
    180       8.3296      0.00000
    181       8.3423      0.00000
    182       8.4496      0.00000
    183       8.4541      0.00000
    184       8.5082      0.00000
    185       8.5586      0.00000
    186       8.8390      0.00000
    187       9.0056      0.00000
    188       9.0959      0.00000
    189       9.1913      0.00000
    190       9.3475      0.00000
    191       9.4954      0.00000
    192       9.7052      0.00000
    193       9.8581      0.00000
    194       9.9453      0.00000
    195      10.1534      0.00000
    196      10.1909      0.00000
    197      10.3037      0.00000
    198      10.3869      0.00000
    199      10.4250      0.00000
    200      10.5422      0.00000
    201      10.5438      0.00000
    202      10.6767      0.00000
    203      10.7579      0.00000
    204      10.7896      0.00000
    205      10.9609      0.00000

 k-point    13 :       0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9067      1.00000
      3     -53.9049      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1686      1.00000
     10     -30.1587      1.00000
     11     -30.1561      1.00000
     12     -30.1155      1.00000
     13     -30.1147      1.00000
     14     -30.0950      1.00000
     15     -30.0926      1.00000
     16     -30.0880      1.00000
     17     -30.0799      1.00000
     18     -30.0795      1.00000
     19     -30.0747      1.00000
     20     -30.0727      1.00000
     21     -30.0564      1.00000
     22     -30.0530      1.00000
     23     -30.0354      1.00000
     24     -29.9059      1.00000
     25     -29.9056      1.00000
     26     -29.8707      1.00000
     27     -29.8707      1.00000
     28     -29.8130      1.00000
     29     -29.8126      1.00000
     30     -28.8565      1.00000
     31     -28.1228      1.00000
     32     -27.9097      1.00000
     33     -21.5767      1.00000
     34     -21.5360      1.00000
     35     -21.5255      1.00000
     36     -21.5173      1.00000
     37     -21.4876      1.00000
     38     -21.4808      1.00000
     39     -21.2873      1.00000
     40     -21.2409      1.00000
     41     -13.4396      1.00000
     42     -13.3267      1.00000
     43     -13.3119      1.00000
     44     -13.2148      1.00000
     45     -13.1945      1.00000
     46     -13.0792      1.00000
     47     -13.0285      1.00000
     48     -12.9057      1.00000
     49     -12.8277      1.00000
     50     -12.6804      1.00000
     51     -12.6702      1.00000
     52     -12.6498      1.00000
     53     -12.6409      1.00000
     54     -12.6345      1.00000
     55     -12.6032      1.00000
     56     -12.5852      1.00000
     57     -12.5484      1.00000
     58     -12.5430      1.00000
     59     -12.5295      1.00000
     60     -12.5231      1.00000
     61     -12.4901      1.00000
     62     -12.4740      1.00000
     63      -7.1358      1.00000
     64      -7.1151      1.00000
     65      -6.9752      1.00000
     66      -6.9479      1.00000
     67      -6.9222      1.00000
     68      -6.8879      1.00000
     69      -6.8847      1.00000
     70      -6.8572      1.00000
     71      -6.8324      1.00000
     72      -6.8259      1.00000
     73      -6.8174      1.00000
     74      -6.7867      1.00000
     75      -6.7635      1.00000
     76      -6.7402      1.00000
     77      -6.7033      1.00000
     78      -6.6844      1.00000
     79      -6.6280      1.00000
     80      -6.5444      1.00000
     81      -6.5097      1.00000
     82      -6.4636      1.00000
     83      -6.4287      1.00000
     84      -6.3949      1.00000
     85      -6.3783      1.00000
     86      -6.3431      1.00000
     87      -0.4976      1.00000
     88      -0.4047      1.00000
     89      -0.3316      1.00000
     90      -0.2477      1.00000
     91      -0.2072      1.00000
     92      -0.1021      1.00000
     93      -0.0017      1.00000
     94       0.1499      1.00000
     95       0.2170      1.00000
     96       0.2313      1.00000
     97       0.2506      1.00000
     98       0.2724      1.00000
     99       0.3405      1.00000
    100       0.3623      1.00000
    101       0.3876      1.00000
    102       0.4108      1.00000
    103       0.5175      1.00000
    104       0.5647      1.00000
    105       0.6126      1.00000
    106       0.6313      1.00000
    107       0.7559      1.00000
    108       0.7677      1.00000
    109       0.7731      1.00000
    110       0.8164      1.00000
    111       0.8489      1.00000
    112       0.9012      1.00000
    113       0.9158      1.00000
    114       0.9643      1.00000
    115       1.0287      1.00000
    116       1.0545      1.00000
    117       1.1387      1.00000
    118       1.1632      1.00000
    119       1.2397      1.00000
    120       1.2521      1.00000
    121       1.2983      1.00000
    122       1.3564      1.00000
    123       1.3752      1.00000
    124       1.4097      1.00000
    125       1.4545      1.00000
    126       1.4679      1.00000
    127       1.6380      1.00000
    128       1.6610      1.00000
    129       1.7746      1.00000
    130       1.8126      1.00000
    131       1.9949      1.00000
    132       2.0657      1.00000
    133       2.2454      1.00000
    134       2.3446      1.00000
    135       2.3938      1.00000
    136       2.4457      1.00000
    137       2.5289      1.00000
    138       2.5504      1.00000
    139       2.5730      1.00000
    140       2.5828      1.00000
    141       2.6148      1.00000
    142       2.6265      1.00000
    143       2.6957      1.00000
    144       2.7125      1.00000
    145       2.7376      1.00000
    146       2.7699      1.00000
    147       2.7864      1.00000
    148       2.8281      1.00000
    149       2.8706      1.00000
    150       2.9688      1.00000
    151       3.0355      1.00000
    152       3.0885      1.00000
    153       3.1360      1.00000
    154       6.3991      0.00000
    155       6.4405      0.00000
    156       6.4705      0.00000
    157       6.5069      0.00000
    158       6.5896      0.00000
    159       6.6899      0.00000
    160       6.8849      0.00000
    161       6.9706      0.00000
    162       6.9904      0.00000
    163       7.0002      0.00000
    164       7.0535      0.00000
    165       7.0685      0.00000
    166       7.1320      0.00000
    167       7.1578      0.00000
    168       7.1680      0.00000
    169       7.1739      0.00000
    170       7.3303      0.00000
    171       7.3704      0.00000
    172       7.4185      0.00000
    173       7.4588      0.00000
    174       7.4886      0.00000
    175       7.6232      0.00000
    176       7.8251      0.00000
    177       8.1608      0.00000
    178       8.2678      0.00000
    179       8.3534      0.00000
    180       8.3914      0.00000
    181       8.4423      0.00000
    182       8.4700      0.00000
    183       8.5123      0.00000
    184       8.6630      0.00000
    185       8.8085      0.00000
    186       8.9448      0.00000
    187       9.1399      0.00000
    188       9.3590      0.00000
    189       9.4201      0.00000
    190       9.5520      0.00000
    191       9.5720      0.00000
    192       9.7441      0.00000
    193       9.9390      0.00000
    194       9.9788      0.00000
    195      10.0439      0.00000
    196      10.0809      0.00000
    197      10.2017      0.00000
    198      10.3475      0.00000
    199      10.4659      0.00000
    200      10.5785      0.00000
    201      10.6167      0.00000
    202      10.6386      0.00000
    203      10.7270      0.00000
    204      10.7582      0.00000
    205      10.8270      0.00000

 k-point    14 :      -0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -53.9879      1.00000
      2     -53.9067      1.00000
      3     -53.9049      1.00000
      4     -53.9045      1.00000
      5     -53.8775      1.00000
      6     -53.6372      1.00000
      7     -53.6371      1.00000
      8     -52.0340      1.00000
      9     -30.1686      1.00000
     10     -30.1587      1.00000
     11     -30.1561      1.00000
     12     -30.1155      1.00000
     13     -30.1147      1.00000
     14     -30.0950      1.00000
     15     -30.0926      1.00000
     16     -30.0880      1.00000
     17     -30.0799      1.00000
     18     -30.0795      1.00000
     19     -30.0747      1.00000
     20     -30.0727      1.00000
     21     -30.0564      1.00000
     22     -30.0530      1.00000
     23     -30.0354      1.00000
     24     -29.9059      1.00000
     25     -29.9056      1.00000
     26     -29.8707      1.00000
     27     -29.8707      1.00000
     28     -29.8130      1.00000
     29     -29.8126      1.00000
     30     -28.8565      1.00000
     31     -28.1228      1.00000
     32     -27.9097      1.00000
     33     -21.5767      1.00000
     34     -21.5360      1.00000
     35     -21.5255      1.00000
     36     -21.5173      1.00000
     37     -21.4876      1.00000
     38     -21.4808      1.00000
     39     -21.2873      1.00000
     40     -21.2409      1.00000
     41     -13.4396      1.00000
     42     -13.3267      1.00000
     43     -13.3119      1.00000
     44     -13.2148      1.00000
     45     -13.1945      1.00000
     46     -13.0792      1.00000
     47     -13.0285      1.00000
     48     -12.9057      1.00000
     49     -12.8277      1.00000
     50     -12.6804      1.00000
     51     -12.6702      1.00000
     52     -12.6498      1.00000
     53     -12.6409      1.00000
     54     -12.6345      1.00000
     55     -12.6032      1.00000
     56     -12.5852      1.00000
     57     -12.5484      1.00000
     58     -12.5430      1.00000
     59     -12.5295      1.00000
     60     -12.5231      1.00000
     61     -12.4901      1.00000
     62     -12.4740      1.00000
     63      -7.1358      1.00000
     64      -7.1151      1.00000
     65      -6.9752      1.00000
     66      -6.9479      1.00000
     67      -6.9222      1.00000
     68      -6.8879      1.00000
     69      -6.8847      1.00000
     70      -6.8572      1.00000
     71      -6.8324      1.00000
     72      -6.8259      1.00000
     73      -6.8174      1.00000
     74      -6.7867      1.00000
     75      -6.7635      1.00000
     76      -6.7402      1.00000
     77      -6.7033      1.00000
     78      -6.6844      1.00000
     79      -6.6280      1.00000
     80      -6.5444      1.00000
     81      -6.5097      1.00000
     82      -6.4636      1.00000
     83      -6.4287      1.00000
     84      -6.3949      1.00000
     85      -6.3783      1.00000
     86      -6.3431      1.00000
     87      -0.4976      1.00000
     88      -0.4047      1.00000
     89      -0.3316      1.00000
     90      -0.2477      1.00000
     91      -0.2072      1.00000
     92      -0.1021      1.00000
     93      -0.0017      1.00000
     94       0.1499      1.00000
     95       0.2170      1.00000
     96       0.2313      1.00000
     97       0.2506      1.00000
     98       0.2724      1.00000
     99       0.3405      1.00000
    100       0.3623      1.00000
    101       0.3876      1.00000
    102       0.4108      1.00000
    103       0.5175      1.00000
    104       0.5647      1.00000
    105       0.6126      1.00000
    106       0.6313      1.00000
    107       0.7559      1.00000
    108       0.7677      1.00000
    109       0.7731      1.00000
    110       0.8164      1.00000
    111       0.8489      1.00000
    112       0.9012      1.00000
    113       0.9158      1.00000
    114       0.9643      1.00000
    115       1.0287      1.00000
    116       1.0545      1.00000
    117       1.1387      1.00000
    118       1.1632      1.00000
    119       1.2397      1.00000
    120       1.2521      1.00000
    121       1.2983      1.00000
    122       1.3564      1.00000
    123       1.3752      1.00000
    124       1.4097      1.00000
    125       1.4545      1.00000
    126       1.4679      1.00000
    127       1.6380      1.00000
    128       1.6610      1.00000
    129       1.7746      1.00000
    130       1.8126      1.00000
    131       1.9949      1.00000
    132       2.0657      1.00000
    133       2.2454      1.00000
    134       2.3446      1.00000
    135       2.3938      1.00000
    136       2.4457      1.00000
    137       2.5289      1.00000
    138       2.5504      1.00000
    139       2.5730      1.00000
    140       2.5828      1.00000
    141       2.6148      1.00000
    142       2.6265      1.00000
    143       2.6957      1.00000
    144       2.7125      1.00000
    145       2.7376      1.00000
    146       2.7699      1.00000
    147       2.7864      1.00000
    148       2.8281      1.00000
    149       2.8706      1.00000
    150       2.9688      1.00000
    151       3.0355      1.00000
    152       3.0885      1.00000
    153       3.1360      1.00000
    154       6.3991      0.00000
    155       6.4405      0.00000
    156       6.4705      0.00000
    157       6.5069      0.00000
    158       6.5896      0.00000
    159       6.6899      0.00000
    160       6.8849      0.00000
    161       6.9706      0.00000
    162       6.9904      0.00000
    163       7.0002      0.00000
    164       7.0535      0.00000
    165       7.0685      0.00000
    166       7.1320      0.00000
    167       7.1578      0.00000
    168       7.1680      0.00000
    169       7.1739      0.00000
    170       7.3303      0.00000
    171       7.3704      0.00000
    172       7.4185      0.00000
    173       7.4588      0.00000
    174       7.4886      0.00000
    175       7.6232      0.00000
    176       7.8251      0.00000
    177       8.1608      0.00000
    178       8.2678      0.00000
    179       8.3534      0.00000
    180       8.3914      0.00000
    181       8.4423      0.00000
    182       8.4700      0.00000
    183       8.5122      0.00000
    184       8.6630      0.00000
    185       8.8085      0.00000
    186       8.9448      0.00000
    187       9.1399      0.00000
    188       9.3590      0.00000
    189       9.4201      0.00000
    190       9.5520      0.00000
    191       9.5720      0.00000
    192       9.7441      0.00000
    193       9.9390      0.00000
    194       9.9788      0.00000
    195      10.0439      0.00000
    196      10.0809      0.00000
    197      10.2017      0.00000
    198      10.3475      0.00000
    199      10.4659      0.00000
    200      10.5787      0.00000
    201      10.6177      0.00000
    202      10.6396      0.00000
    203      10.7290      0.00000
    204      10.7510      0.00000
    205      10.8073      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
  1.071  -4.910   0.002   0.002  -0.004  -0.000  -0.000   0.000
 -4.910   0.600  -0.001  -0.001   0.003   0.000   0.000  -0.001
  0.002  -0.001  -7.714  -0.000  -0.000   4.426  -0.001  -0.001
  0.002  -0.001  -0.000  -7.714  -0.000  -0.001   4.426  -0.001
 -0.004   0.003  -0.000  -0.000  -7.714  -0.001  -0.001   4.427
 -0.000   0.000   4.426  -0.001  -0.001   6.811   0.001   0.001
 -0.000   0.000  -0.001   4.426  -0.001   0.001   6.811   0.001
  0.000  -0.001  -0.001  -0.001   4.427   0.001   0.001   6.810
 -0.001   0.000  -0.001   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   0.001   0.001  -0.000   0.000   0.000
 -0.001   0.000   0.000  -0.001   0.001   0.000  -0.000   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
 -0.001   0.001   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   0.001   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
  1.071  -4.910   0.002   0.002  -0.004  -0.000  -0.000  -0.000
 -4.910   0.600  -0.001  -0.001   0.003   0.000   0.000  -0.001
  0.002  -0.001  -7.714  -0.000  -0.000   4.426  -0.001  -0.001
  0.002  -0.001  -0.000  -7.714  -0.000  -0.001   4.426  -0.001
 -0.004   0.003  -0.000  -0.000  -7.714  -0.001  -0.001   4.427
 -0.000   0.000   4.426  -0.001  -0.001   6.811   0.001   0.001
 -0.000   0.000  -0.001   4.426  -0.001   0.001   6.811   0.001
 -0.000  -0.001  -0.001  -0.001   4.427   0.001   0.001   6.810
 -0.001   0.000  -0.001   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   0.001   0.001  -0.000   0.000   0.000
 -0.001   0.000   0.000  -0.001   0.001   0.000  -0.000   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
 -0.001   0.001   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   0.001   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   0.392   0.008   0.008  -0.019  -0.002  -0.002   0.005  -0.007   0.009  -0.008  -0.007   0.015   0.005  -0.005   0.005
  0.000   0.008   2.020   0.000   0.000  -0.009  -0.000  -0.000  -0.026   0.013  -0.003  -0.000  -0.011   0.010  -0.005   0.001
  0.000   0.008   0.000   2.020   0.000  -0.000  -0.009  -0.000  -0.000   0.013   0.011  -0.026  -0.003   0.000  -0.005  -0.005
 -0.000  -0.019   0.000   0.000   2.020  -0.000  -0.000  -0.009   0.007  -0.001   0.010   0.007  -0.018  -0.002   0.000  -0.004
  0.000  -0.002  -0.009  -0.000  -0.000   0.010   0.000  -0.000   0.010  -0.007   0.000   0.001   0.004  -0.005   0.004   0.000
  0.000  -0.002  -0.000  -0.009  -0.000   0.000   0.010  -0.000   0.001  -0.007  -0.004   0.010   0.002  -0.001   0.004   0.002
 -0.001   0.005  -0.000  -0.000  -0.009  -0.000  -0.000   0.010  -0.003   0.002  -0.003  -0.003   0.006   0.002  -0.001   0.002
 -0.001  -0.007  -0.026  -0.000   0.007   0.010   0.001  -0.003   2.737  -0.011   0.034  -0.033  -0.007  -1.444   0.006  -0.021
 -0.000   0.009   0.013   0.013  -0.001  -0.007  -0.007   0.002  -0.011   2.552   0.038  -0.011  -0.065   0.006  -1.342  -0.020
 -0.000  -0.008  -0.003   0.011   0.010   0.000  -0.004  -0.003   0.034   0.038   1.693  -0.011   0.045  -0.021  -0.020  -0.888
 -0.001  -0.007  -0.000  -0.026   0.007   0.001   0.010  -0.003  -0.033  -0.011  -0.011   2.739  -0.032   0.018   0.006   0.008
  0.000   0.015  -0.011  -0.003  -0.018   0.004   0.002   0.006  -0.007  -0.065   0.045  -0.032   1.643   0.003   0.034  -0.024
 -0.000   0.005   0.010   0.000  -0.002  -0.005  -0.001   0.002  -1.444   0.006  -0.021   0.018   0.003   0.763  -0.003   0.013
 -0.000  -0.005  -0.005  -0.005   0.000   0.004   0.004  -0.001   0.006  -1.342  -0.020   0.006   0.034  -0.003   0.708   0.010
  0.000   0.005   0.001  -0.005  -0.004   0.000   0.002   0.002  -0.021  -0.020  -0.888   0.008  -0.024   0.013   0.010   0.467
 -0.000   0.005   0.000   0.010  -0.002  -0.001  -0.005   0.002   0.018   0.006   0.008  -1.444   0.020  -0.010  -0.003  -0.005
 -0.000  -0.008   0.005   0.002   0.007  -0.002  -0.001  -0.003   0.003   0.034  -0.024   0.020  -0.861  -0.002  -0.018   0.012
 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   0.000  -0.002  -0.000   0.000   0.001  -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  -0.001   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   0.006  -0.001  -0.001   0.001   0.001  -0.003   0.000   0.001
 -0.000  -0.002  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.001   0.015   0.002  -0.001  -0.004   0.000  -0.007  -0.001
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.002  -0.002  -0.000   0.000   0.001  -0.001   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.001  -0.000   0.006   0.002  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.004   0.000   0.002  -0.002  -0.001   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.003   0.000   0.001  -0.000  -0.001   0.002  -0.000  -0.000
  0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.007  -0.001   0.000   0.002  -0.000   0.003   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.001   0.001   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.003  -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   0.002  -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   5.643   0.306   7.953
    2        2.006   5.639   0.316   7.961
    3        2.005   5.643   0.306   7.953
    4        2.006   5.639   0.316   7.961
    5        2.009   5.644   0.336   7.988
    6        2.006   5.639   0.316   7.961
    7        2.006   5.639   0.316   7.961
    8        2.009   5.644   0.336   7.988
    9        2.200   6.241   1.552   9.993
   10        2.198   6.237   1.550   9.985
   11        2.217   6.250   1.667  10.134
   12        2.200   6.240   1.565  10.005
   13        2.217   6.250   1.667  10.134
   14        2.200   6.240   1.565  10.005
   15        2.202   6.246   1.581  10.029
   16        2.194   6.205   1.758  10.157
   17        1.561   3.456   0.000   5.018
   18        1.560   3.450   0.000   5.010
   19        1.569   3.482   0.000   5.051
   20        1.562   3.469   0.000   5.031
   21        1.562   3.457   0.000   5.019
   22        1.563   3.469   0.000   5.032
   23        1.562   3.460   0.000   5.022
   24        1.562   3.460   0.000   5.022
   25        1.561   3.456   0.000   5.018
   26        1.560   3.449   0.000   5.010
   27        1.562   3.469   0.000   5.031
   28        1.569   3.482   0.000   5.051
   29        1.562   3.465   0.000   5.027
   30        1.562   3.457   0.000   5.019
   31        1.562   3.466   0.000   5.028
   32        1.562   3.457   0.000   5.019
   33        1.563   3.469   0.000   5.032
   34        1.562   3.460   0.000   5.022
   35        1.562   3.460   0.000   5.022
   36        1.562   3.465   0.000   5.027
   37        1.562   3.457   0.000   5.019
   38        1.562   3.465   0.000   5.027
   39        0.568   0.007   0.000   0.576
--------------------------------------------------
tot         68.624 171.228  15.453 255.304
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.001   0.001
    2        0.001   0.003   0.014   0.018
    3        0.000  -0.000   0.001   0.001
    4        0.001   0.003   0.014   0.018
    5       -0.000   0.000   0.008   0.009
    6        0.001   0.003   0.014   0.018
    7        0.001   0.003   0.014   0.018
    8       -0.000   0.000   0.008   0.009
    9        0.001   0.001   0.118   0.120
   10        0.000   0.000   0.050   0.051
   11        0.005   0.011   0.183   0.198
   12        0.001   0.001   0.080   0.081
   13        0.005   0.011   0.183   0.199
   14        0.001   0.001   0.080   0.081
   15        0.000   0.000   0.014   0.014
   16        0.013   0.022   0.825   0.861
   17       -0.000  -0.008   0.000  -0.008
   18        0.000  -0.002   0.000  -0.002
   19        0.001  -0.016   0.000  -0.015
   20       -0.000  -0.003   0.000  -0.003
   21       -0.001  -0.019   0.000  -0.019
   22       -0.000  -0.002   0.000  -0.002
   23       -0.000  -0.006   0.000  -0.006
   24       -0.000  -0.006   0.000  -0.006
   25       -0.000  -0.008   0.000  -0.008
   26        0.000  -0.002   0.000  -0.002
   27       -0.000  -0.003   0.000  -0.003
   28        0.001  -0.016   0.000  -0.015
   29       -0.000  -0.005   0.000  -0.005
   30       -0.000   0.004   0.000   0.004
   31        0.000   0.000   0.000   0.001
   32       -0.001  -0.019   0.000  -0.019
   33       -0.000  -0.002   0.000  -0.002
   34       -0.000  -0.006   0.000  -0.006
   35       -0.000  -0.006   0.000  -0.006
   36       -0.000  -0.005   0.000  -0.005
   37       -0.000   0.004   0.000   0.004
   38        0.000   0.000   0.000   0.001
   39       -0.028   0.004   0.000  -0.024
--------------------------------------------------
tot          0.001  -0.059   1.606   1.548
 
    CHARGE:  cpu time    0.5592: real time    0.5620
    FORLOC:  cpu time    0.0099: real time    0.0099
    FORNL :  cpu time    6.2694: real time    6.2975
    STRESS:  cpu time    8.8378: real time    8.8834
    FORCOR:  cpu time    0.0771: real time    0.0774
    FORHAR:  cpu time    0.0143: real time    0.0143
    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  1879.93062  1879.93062  1879.93062
  Ewald   -6660.70336 -7187.96624 -7185.87770    -0.00192   -51.98359    -0.00343
  Hartree  2607.50817  2250.38221  2251.68018    -0.00107   -51.10820    -0.00234
  E(xc)   -1440.25920 -1440.84793 -1440.84298    -0.00000     0.09901    -0.00002
  Local   -1308.74817  -436.16617  -439.55548     0.00290   103.16939     0.00627
  n-local -1046.63545 -1049.13912 -1049.19432    -0.00016     0.97514     0.00006
  augment   558.40436   562.37932   562.39957     0.00002    -0.34575    -0.00028
  Kinetic  5412.80918  5423.33607  5423.44993     0.00016     0.57725    -0.00036
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.30615     1.90876     1.98981    -0.00007     1.38325    -0.00009
  in kB       6.86569     5.68261     5.92392    -0.00020     4.11810    -0.00027
  external pressure =        6.16 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
     8.086086802  0.000000257 -0.000020772     0.123669214 -0.000000004 -0.000000330
     0.000000259  8.158806312 -0.003050117    -0.000000004  0.122566966  0.000045083
     0.000021743 -0.003000447  8.157340157     0.000000315  0.000045829  0.122588996

  length of vectors
     8.086086802  8.158806882  8.157340709     0.123669214  0.122566974  0.122589004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.391E+02 -.248E+02 -.248E+02   -.385E+02 0.246E+02 0.246E+02   -.650E+00 0.273E+00 0.274E+00   0.442E-03 -.266E-03 -.245E-03
   0.906E+02 -.706E+02 0.286E+02   -.898E+02 0.704E+02 -.282E+02   -.825E+00 0.320E+00 -.546E+00   0.331E-03 -.162E-03 0.234E-03
   -.391E+02 -.248E+02 -.248E+02   0.385E+02 0.246E+02 0.246E+02   0.650E+00 0.273E+00 0.274E+00   -.449E-03 -.279E-03 -.259E-03
   0.907E+02 0.287E+02 -.707E+02   -.899E+02 -.282E+02 0.704E+02   -.825E+00 -.546E+00 0.321E+00   0.325E-03 0.246E-03 -.133E-03
   0.133E+03 0.701E+02 0.701E+02   -.133E+03 -.700E+02 -.700E+02   -.908E-02 -.140E+00 -.140E+00   0.303E-03 0.199E-03 0.177E-03
   -.906E+02 -.706E+02 0.286E+02   0.898E+02 0.704E+02 -.282E+02   0.825E+00 0.320E+00 -.546E+00   -.329E-03 -.169E-03 0.236E-03
   -.907E+02 0.287E+02 -.707E+02   0.899E+02 -.282E+02 0.704E+02   0.825E+00 -.546E+00 0.321E+00   -.340E-03 0.263E-03 -.157E-03
   -.133E+03 0.701E+02 0.701E+02   0.133E+03 -.700E+02 -.700E+02   0.896E-02 -.140E+00 -.140E+00   -.308E-03 0.207E-03 0.186E-03
   0.382E-02 -.572E+01 -.571E+01   -.373E-02 0.610E+01 0.609E+01   -.884E-04 -.392E+00 -.390E+00   -.370E-04 -.416E-05 0.145E-05
   -.297E-02 0.141E+02 0.141E+02   0.298E-02 -.143E+02 -.142E+02   -.159E-04 0.131E+00 0.133E+00   0.752E-05 0.472E-05 -.292E-05
   -.169E-02 0.230E+03 -.119E+02   0.177E-02 -.226E+03 0.122E+02   -.869E-04 -.392E+01 -.286E+00   0.127E-04 -.284E-03 -.512E-04
   0.244E-02 -.116E+02 0.113E+02   -.237E-02 0.116E+02 -.114E+02   -.439E-04 0.946E-01 0.638E-01   -.133E-04 -.381E-04 -.115E-04
   -.761E-03 -.119E+02 0.230E+03   0.847E-03 0.122E+02 -.226E+03   -.967E-04 -.289E+00 -.392E+01   0.169E-04 -.532E-04 -.311E-03
   0.273E-02 0.114E+02 -.116E+02   -.265E-02 -.115E+02 0.116E+02   -.513E-04 0.609E-01 0.955E-01   -.108E-04 -.462E-05 -.272E-04
   0.404E-03 0.122E+02 0.122E+02   -.394E-03 -.120E+02 -.120E+02   -.573E-05 -.191E+00 -.191E+00   -.409E-05 0.329E-04 0.177E-04
   -.363E-02 -.201E+03 -.201E+03   0.373E-02 0.201E+03 0.201E+03   -.120E-03 0.989E-01 0.102E+00   0.406E-04 0.980E-04 0.794E-04
   0.692E-03 -.477E+01 -.196E+02   -.672E-03 0.473E+01 0.202E+02   0.523E-05 0.361E-01 -.643E+00   -.124E-04 -.161E-04 -.311E-03
   -.142E-02 0.511E+02 -.318E+02   0.147E-02 -.517E+02 0.315E+02   -.544E-04 0.594E+00 0.274E+00   0.899E-05 -.134E-04 -.824E-04
   -.139E-02 -.363E+02 -.895E+02   0.143E-02 0.362E+02 0.948E+02   -.766E-04 0.155E+00 -.532E+01   0.362E-04 0.279E-04 -.119E-03
   0.415E-03 0.527E+01 -.137E+02   -.405E-03 -.525E+01 0.138E+02   0.478E-05 -.136E-01 -.156E+00   -.792E-05 0.556E-04 0.454E-05
   0.641E+02 -.386E+02 -.386E+02   -.637E+02 0.390E+02 0.389E+02   -.390E+00 -.361E+00 -.361E+00   0.206E-03 0.478E-04 0.198E-04
   0.246E+02 0.512E+01 0.510E+01   -.247E+02 -.506E+01 -.503E+01   0.143E+00 -.673E-01 -.681E-01   0.266E-03 0.186E-04 0.155E-04
   0.350E+02 0.538E+02 -.576E+01   -.340E+02 -.546E+02 0.575E+01   -.959E+00 0.812E+00 0.593E-02   0.340E-03 0.143E-05 -.361E-04
   0.350E+02 -.577E+01 0.538E+02   -.340E+02 0.576E+01 -.546E+02   -.959E+00 0.594E-02 0.812E+00   0.337E-03 -.371E-04 -.415E-05
   0.787E-03 -.197E+02 -.476E+01   -.774E-03 0.203E+02 0.472E+01   0.702E-05 -.648E+00 0.362E-01   -.997E-05 -.338E-03 -.103E-04
   -.117E-02 -.319E+02 0.511E+02   0.122E-02 0.316E+02 -.516E+02   -.541E-04 0.267E+00 0.592E+00   0.407E-05 -.105E-03 -.267E-04
   0.526E-03 -.137E+02 0.524E+01   -.521E-03 0.138E+02 -.523E+01   0.634E-05 -.157E+00 -.142E-01   -.481E-05 -.230E-04 0.516E-04
   -.125E-02 -.895E+02 -.363E+02   0.124E-02 0.949E+02 0.361E+02   0.130E-04 -.533E+01 0.155E+00   0.943E-05 -.146E-03 0.378E-04
   0.885E-03 -.393E+01 0.104E+02   -.889E-03 0.383E+01 -.102E+02   0.234E-04 0.957E-01 -.136E+00   -.897E-05 -.412E-04 0.308E-03
   -.123E-02 0.506E+02 0.242E+02   0.127E-02 -.516E+02 -.232E+02   -.342E-04 0.101E+01 -.849E+00   0.288E-05 -.577E-05 0.830E-04
   0.495E-03 0.226E+01 0.112E+02   -.477E-03 -.201E+01 -.111E+02   -.128E-04 -.251E+00 -.843E-01   -.423E-05 -.271E-04 0.186E-05
   -.641E+02 -.386E+02 -.386E+02   0.638E+02 0.390E+02 0.389E+02   0.390E+00 -.361E+00 -.361E+00   -.211E-03 0.347E-04 0.623E-04
   -.246E+02 0.512E+01 0.510E+01   0.247E+02 -.506E+01 -.503E+01   -.143E+00 -.673E-01 -.681E-01   -.266E-03 0.207E-04 0.138E-04
   -.350E+02 0.538E+02 -.576E+01   0.340E+02 -.546E+02 0.575E+01   0.959E+00 0.812E+00 0.590E-02   -.342E-03 0.770E-05 -.285E-04
   -.350E+02 -.577E+01 0.538E+02   0.340E+02 0.576E+01 -.546E+02   0.959E+00 0.595E-02 0.812E+00   -.338E-03 -.393E-04 -.576E-05
   0.834E-03 0.104E+02 -.392E+01   -.831E-03 -.102E+02 0.382E+01   0.216E-04 -.142E+00 0.958E-01   -.135E-04 0.335E-03 -.385E-04
   -.114E-02 0.241E+02 0.506E+02   0.119E-02 -.231E+02 -.516E+02   -.466E-04 -.856E+00 0.101E+01   0.637E-05 0.111E-03 -.134E-04
   0.315E-03 0.112E+02 0.223E+01   -.299E-03 -.111E+02 -.198E+01   0.136E-05 -.861E-01 -.251E+00   -.544E-05 0.297E-04 -.323E-04
   -.483E-03 -.184E+02 -.184E+02   0.530E-03 0.191E+02 0.191E+02   -.116E-04 -.693E+00 -.693E+00   -.279E-06 0.542E-04 0.532E-04
 -----------------------------------------------------------------------------------------------
   0.178E-02 0.983E+01 0.979E+01   -.118E-12 -.284E-13 0.448E-12   -.162E-02 -.983E+01 -.979E+01   -.180E-04 -.257E-03 -.324E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04989      8.11245      8.08954        -0.032301      0.062087      0.062303
      0.05916      8.11212      4.05899        -0.034298      0.060240     -0.060797
      4.02389      8.11245      8.08952         0.032306      0.062083      0.062297
      0.05910      4.08104      8.08935        -0.034277     -0.060601      0.060428
      0.09625      4.10168      4.07956        -0.041870     -0.063887     -0.064078
      4.01461      8.11212      4.05898         0.034295      0.060247     -0.060806
      4.01468      4.08104      8.08934         0.034264     -0.060595      0.060421
      3.97751      4.10168      4.07955         0.041741     -0.063875     -0.064062
      2.03687      2.03030      2.00855        -0.000040     -0.010449     -0.010343
      6.07992      6.08399      6.06146         0.000005     -0.000526     -0.000574
      6.07991      6.24566      2.00786         0.000002     -0.094000     -0.011016
      2.03689      2.01240      6.06741         0.000012      0.009560     -0.030355
      6.07993      2.02971      6.22299         0.000002     -0.010992     -0.093887
      2.03688      6.08994      1.99065         0.000010     -0.030380      0.009599
      2.03688      6.10911      6.08666        -0.000003     -0.000982     -0.000997
      6.07991      1.97651      1.95508         0.000017      0.007630      0.007732
      2.03689      2.00819      8.10351         0.000009     -0.002598     -0.051559
      6.07993      6.03275      8.12707        -0.000002      0.024374     -0.092104
      6.07992      2.00991      8.07615        -0.000012      0.006343      0.023033
      2.03689      6.09979      8.11850         0.000003      0.001753     -0.056763
      8.07864      2.05063      2.02906        -0.046866     -0.009921     -0.009941
      0.01284      6.10218      6.07977         0.049401     -0.000685     -0.000709
      8.06748      6.02719      1.98857         0.036271      0.039978     -0.002293
      8.06747      2.01031      6.00467         0.036608     -0.002281      0.039939
      2.03687      8.12622      1.98648         0.000007     -0.051109     -0.002597
      6.07992      8.14981      6.01035        -0.000003     -0.091989      0.024411
      2.03688      8.14130      6.07734         0.000003     -0.056363      0.001762
      6.07991      8.09887      1.98823         0.000011      0.023240      0.006333
      2.03687      2.00981      4.03016         0.000007     -0.001121      0.069113
      6.07992      6.05382      4.00489         0.000004      0.012613      0.093544
      2.03688      6.11953      4.03092        -0.000002     -0.006267      0.051953
      4.08118      2.05063      2.02907         0.046938     -0.009909     -0.009966
      4.06093      6.10218      6.07976        -0.049402     -0.000685     -0.000706
      4.09235      6.02719      1.98858        -0.036275      0.039972     -0.002302
      4.09238      2.01030      6.00468        -0.036617     -0.002275      0.039937
      2.03687      4.05216      1.98809         0.000007      0.068725     -0.001143
      6.07992      4.02690      6.03149         0.000008      0.093374      0.012626
      2.03688      4.05298      6.09715         0.000008      0.051573     -0.006260
      6.07991      3.23825      3.21659         0.000031      0.007700      0.007830
 -----------------------------------------------------------------------------------
    total drift:                                0.000147     -0.000084      0.000182


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -285.48970045 eV

  energy  without entropy=     -285.48417937  energy(sigma->0) =     -285.48693991
 


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


    POTLOK:  cpu time    0.6064: real time    0.6091


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


 stress matrix after NEB project (eV)
      2.30615     -0.00007     -0.00009
     -0.00007      1.90876      1.38328
     -0.00009      1.38325      1.98981
  FORCES: max atom, RMS     0.099703    0.067350
  FORCE total and by dimension    0.420598    0.094000
  Stress total and by dimension    4.092415    2.306148
 writing wavefunctions
     LOOP+:  cpu time  371.1789: real time  373.0283
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.005   5.643   0.306   7.953
    2        2.006   5.639   0.316   7.961
    3        2.005   5.643   0.306   7.953
    4        2.006   5.639   0.316   7.961
    5        2.009   5.644   0.336   7.988
    6        2.006   5.639   0.316   7.961
    7        2.006   5.639   0.316   7.961
    8        2.009   5.644   0.336   7.988
    9        2.200   6.241   1.552   9.993
   10        2.198   6.237   1.550   9.985
   11        2.217   6.250   1.667  10.134
   12        2.200   6.240   1.565  10.005
   13        2.217   6.250   1.667  10.134
   14        2.200   6.240   1.565  10.005
   15        2.202   6.246   1.581  10.029
   16        2.194   6.205   1.758  10.157
   17        1.561   3.456   0.000   5.018
   18        1.560   3.450   0.000   5.010
   19        1.569   3.482   0.000   5.051
   20        1.562   3.469   0.000   5.031
   21        1.562   3.457   0.000   5.019
   22        1.563   3.469   0.000   5.032
   23        1.562   3.460   0.000   5.022
   24        1.562   3.460   0.000   5.022
   25        1.561   3.456   0.000   5.018
   26        1.560   3.449   0.000   5.010
   27        1.562   3.469   0.000   5.031
   28        1.569   3.482   0.000   5.051
   29        1.562   3.465   0.000   5.027
   30        1.562   3.457   0.000   5.019
   31        1.562   3.466   0.000   5.028
   32        1.562   3.457   0.000   5.019
   33        1.563   3.469   0.000   5.032
   34        1.562   3.460   0.000   5.022
   35        1.562   3.460   0.000   5.022
   36        1.562   3.465   0.000   5.027
   37        1.562   3.457   0.000   5.019
   38        1.562   3.465   0.000   5.027
   39        0.568   0.007   0.000   0.576
--------------------------------------------------
tot         68.624 171.228  15.453 255.304
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.001   0.001
    2        0.001   0.003   0.014   0.018
    3        0.000  -0.000   0.001   0.001
    4        0.001   0.003   0.014   0.018
    5       -0.000   0.000   0.008   0.009
    6        0.001   0.003   0.014   0.018
    7        0.001   0.003   0.014   0.018
    8       -0.000   0.000   0.008   0.009
    9        0.001   0.001   0.118   0.120
   10        0.000   0.000   0.050   0.051
   11        0.005   0.011   0.183   0.198
   12        0.001   0.001   0.080   0.081
   13        0.005   0.011   0.183   0.199
   14        0.001   0.001   0.080   0.081
   15        0.000   0.000   0.014   0.014
   16        0.013   0.022   0.825   0.861
   17       -0.000  -0.008   0.000  -0.008
   18        0.000  -0.002   0.000  -0.002
   19        0.001  -0.016   0.000  -0.015
   20       -0.000  -0.003   0.000  -0.003
   21       -0.001  -0.019   0.000  -0.019
   22       -0.000  -0.002   0.000  -0.002
   23       -0.000  -0.006   0.000  -0.006
   24       -0.000  -0.006   0.000  -0.006
   25       -0.000  -0.008   0.000  -0.008
   26        0.000  -0.002   0.000  -0.002
   27       -0.000  -0.003   0.000  -0.003
   28        0.001  -0.016   0.000  -0.015
   29       -0.000  -0.005   0.000  -0.005
   30       -0.000   0.004   0.000   0.004
   31        0.000   0.000   0.000   0.001
   32       -0.001  -0.019   0.000  -0.019
   33       -0.000  -0.002   0.000  -0.002
   34       -0.000  -0.006   0.000  -0.006
   35       -0.000  -0.006   0.000  -0.006
   36       -0.000  -0.005   0.000  -0.005
   37       -0.000   0.004   0.000   0.004
   38        0.000   0.000   0.000   0.001
   39       -0.028   0.004   0.000  -0.024
--------------------------------------------------
tot          0.001  -0.059   1.606   1.548
 

 total amount of memory used by VASP MPI-rank0   147680. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7410. kBytes
   fftplans  :      16343. kBytes
   grid      :      12372. kBytes
   one-center:         93. kBytes
   wavefun   :      81462. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      383.050
                            User time (sec):      377.361
                          System time (sec):        5.689
                         Elapsed time (sec):      386.593
  
                   Maximum memory used (kb):      426984.
                   Average memory used (kb):           0.
  
                          Minor page faults:       178910
                          Major page faults:          147
                 Voluntary context switches:         2589
