 vasp.4.6.31 08Feb07 complex 
 executed on   ST-HPC (115815509) date 2011.04.05  07:38:55
 running on   16 nodes
 distr:  one band on    1 nodes,   16 groups


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


 INCAR:
 POTCAR:   PAW_PBE Rh 06Sep2000                   
 POTCAR:   PAW_PBE C 08Apr2002                    
 POTCAR:   PAW_PBE O 08Apr2002                    
 POTCAR:   PAW_PBE Rh 06Sep2000                   
   VRHFIN =Rh: s1 d8                                                            
   LEXCH  = PE                                                                  
   EATOM  =   616.5493 eV,   45.3151 Ry                                         
                                                                                
   TITEL  = PAW_PBE Rh 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.170    partial core radius                                     
   POMASS =  102.906; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  229.000; ENMIN  =  171.750 eV                                      
   RCLOC  =    1.827    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  374.513                                                            
   DEXC   =    -.066                                                            
   RMAX   =    3.047    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.536    radius for radial grids                                 
   QCUT   =   -4.103; QGAM   =    8.205    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.500                                                     
     2   .000     23  2.500                                                     
     0   .000     23  2.400                                                     
     0   .000     23  2.400                                                     
     1  -.200     23  2.500                                                     
     1   .000     23  2.500                                                     
     3   .000      7   .000                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges 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
  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  =           6
   number of lm-projection operators is LMMAX =          18

 POTCAR:   PAW_PBE C 08Apr2002                    
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =     .863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.266    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
   QCUT   =   -5.516; QGAM   =   11.032    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.200                                                     
     0   .000     23  1.200                                                     
     1   .000     23  1.500                                                     
     1  2.500     23  1.500                                                     
     2   .000      7  1.500                                                     
  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
  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 O 08Apr2002                    
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =     .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   =     .000                                                            
   RMAX   =    2.264    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   QCUT   =   -5.520; QGAM   =   11.041    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.200                                                     
     0  -.700     23  1.200                                                     
     1   .000     23  1.520                                                     
     1   .600     23  1.520                                                     
     2   .000      7  1.500                                                     
  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
  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


 ----------------------------------------------------------------------------- 
|                                                                             |
|  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 operators      |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: If you want to do an extremely accurate calculations keep the    |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 PAW_PBE Rh 06Sep2000                   :
 energy of atom  1       EATOM= -616.5493
 kinetic energy error for atom=    0.0030 (will be added to EATOM!!)
 PAW_PBE C 08Apr2002                    :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0076 (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!!)

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

 POSCAR:  {VASPAtoms:66Rh}                       
  positions in direct lattice
  velocities in cartesian coordinates

 VTST: version 2.03d, (02/18/09)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0



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


 ion  position               nearest neighbor table
   1  0.235  0.103  0.396-  19 2.64  53 2.68   5 2.69  25 2.69  49 2.70   3 2.70  59 2.71  41 2.71
                            55 2.72  37 2.72
   2  0.734  0.103  0.396-  20 2.66   4 2.66   6 2.67  54 2.67  50 2.67  26 2.68  42 2.72  38 2.72
                            56 2.73  60 2.75
   3  0.235  0.438  0.395-  51 2.64  21 2.65  49 2.68   5 2.68   1 2.70  27 2.71  39 2.71  37 2.72
                            55 2.73  57 2.74
   4  0.736  0.434  0.394-  68 2.06   2 2.66  22 2.69  50 2.69  38 2.70  52 2.70  28 2.71   6 2.74
                            40 2.74  56 2.77  58 2.79
   5  0.235  0.770  0.392-  23 2.62  51 2.63  53 2.65   3 2.68   1 2.69  39 2.74  41 2.74  29 2.75
                            59 2.76  57 2.79
   6  0.736  0.773  0.394-  68 2.06   2 2.67  24 2.68  54 2.69  42 2.69  52 2.70  30 2.71  40 2.73
                             4 2.74  60 2.79  58 2.79
   7  0.402  0.105  0.534-   9 2.68  55 2.68  37 2.68  41 2.69  11 2.70  59 2.70  65 2.70  31 2.71
                            44 2.71  48 2.72  26 2.72  61 2.83
   8  0.903  0.103  0.534-  56 2.66  60 2.66  38 2.68  66 2.68  42 2.69  10 2.69  12 2.69  43 2.69
                            62 2.70  47 2.71  25 2.71  32 2.75
   9  0.402  0.436  0.534-  37 2.67  55 2.67   7 2.68  39 2.68  11 2.70  57 2.70  63 2.70  44 2.71
                            33 2.71  46 2.72  28 2.72  61 2.84
  10  0.902  0.437  0.533-  38 2.66  56 2.66  58 2.67  40 2.68   8 2.69  12 2.69  64 2.70  27 2.70
                            43 2.70  62 2.71  34 2.71  45 2.72
  11  0.402  0.770  0.533-  41 2.66  39 2.66  59 2.67  57 2.67  35 2.68  63 2.70   9 2.70   7 2.70
                            65 2.70  30 2.72  48 2.72  46 2.72
  12  0.902  0.770  0.534-  60 2.67  58 2.67  42 2.67  40 2.68   8 2.69  36 2.69  10 2.69  66 2.70
                            64 2.71  29 2.71  45 2.72  47 2.72
  13  0.067  0.099  0.670-  69 2.45  66 2.62  17 2.65  47 2.67  31 2.68  62 2.69  43 2.70  15 2.76

  14  0.568  0.103  0.668-  32 2.62  65 2.63  61 2.63  48 2.65  44 2.65  18 2.69  16 2.69
  15  0.067  0.441  0.670-  69 2.45  64 2.60  17 2.66  62 2.68  45 2.69  33 2.69  43 2.71  13 2.76

  16  0.569  0.437  0.668-  63 2.63  61 2.64  44 2.65  46 2.65  34 2.65  18 2.69  14 2.69
  17  0.069  0.770  0.667-  64 2.64  47 2.64  45 2.64  66 2.65  13 2.65  15 2.66  35 2.66
  18  0.571  0.770  0.668-  63 2.64  36 2.64  65 2.64  46 2.65  48 2.65  16 2.69  14 2.69
  19  0.403  0.104  0.332-  50 2.64   1 2.64  54 2.64  37 2.65  41 2.65  21 2.69  23 2.69
  20  0.904  0.104  0.333-  49 2.64  42 2.64  38 2.64  53 2.65  24 2.65  22 2.66   2 2.66
  21  0.405  0.437  0.332-  50 2.64  52 2.64  39 2.65  37 2.65   3 2.65  19 2.69  23 2.69
  22  0.907  0.433  0.330-  70 2.45  49 2.60  20 2.66  51 2.68  38 2.69   4 2.69  40 2.71  24 2.76

  23  0.405  0.771  0.332-   5 2.62  54 2.63  52 2.63  41 2.65  39 2.65  19 2.69  21 2.69
  24  0.906  0.775  0.330-  70 2.46  53 2.62  20 2.65  42 2.67   6 2.68  51 2.69  40 2.70  22 2.76

  25  0.072  0.103  0.466-  55 2.67  59 2.67  47 2.67  43 2.68  29 2.69   1 2.69  27 2.69  53 2.70
                            49 2.71   8 2.71  38 2.72  42 2.72
  26  0.572  0.104  0.467-  48 2.66  44 2.66  60 2.67  56 2.67   2 2.68  50 2.69  28 2.70  30 2.70
                            54 2.70   7 2.72  41 2.72  37 2.72
  27  0.071  0.437  0.467-  45 2.66  57 2.66  55 2.67  43 2.68  29 2.69  25 2.69  49 2.70  10 2.70
                            40 2.70  51 2.70   3 2.71  38 2.72
  28  0.572  0.438  0.466-  46 2.67  58 2.67  30 2.68  44 2.68  26 2.70  56 2.70  50 2.70  39 2.71
                             4 2.71  37 2.72   9 2.72  52 2.84
  29  0.071  0.770  0.466-  57 2.66  59 2.66  45 2.68  53 2.68  47 2.69  27 2.69  25 2.69  40 2.69
                            51 2.70  42 2.71  12 2.71   5 2.75
  30  0.572  0.769  0.466-  28 2.68  58 2.68  46 2.68  48 2.69  26 2.70  60 2.70  54 2.70   6 2.71
                            39 2.71  41 2.72  11 2.72  52 2.83
  31  0.237  0.100  0.606-  67 2.06  35 2.66  13 2.68  65 2.69  47 2.69  61 2.70   7 2.71  43 2.73
                            33 2.74  59 2.79  55 2.79
  32  0.738  0.104  0.608-  14 2.62  62 2.63  66 2.65  34 2.68  36 2.69  44 2.74  48 2.74   8 2.75
                            60 2.77  56 2.79
  33  0.238  0.440  0.606-  67 2.06  35 2.66  15 2.69  63 2.69  45 2.70  61 2.70   9 2.71  31 2.74
                            43 2.74  57 2.77  55 2.79
  34  0.738  0.436  0.605-  62 2.64  16 2.65  64 2.68  32 2.68  36 2.70  10 2.71  44 2.71  46 2.72
                            58 2.73  56 2.74
  35  0.239  0.770  0.604-  17 2.66  33 2.66  31 2.66  65 2.67  63 2.67  11 2.68  47 2.72  45 2.72
                            57 2.73  59 2.75
  36  0.738  0.771  0.604-  18 2.64  66 2.68  32 2.69  12 2.69  64 2.70  34 2.70  60 2.71  48 2.71
                            58 2.72  46 2.72
  37  0.402  0.271  0.432-  21 2.65  19 2.65  55 2.66   9 2.67  50 2.67   7 2.68  39 2.68  41 2.70
                            28 2.72   1 2.72   3 2.72  26 2.72
  38  0.902  0.271  0.433-  20 2.64  10 2.66  56 2.66   8 2.68  22 2.69  49 2.69  40 2.69   4 2.70
                            42 2.70  27 2.72  25 2.72   2 2.72
  39  0.402  0.603  0.432-  21 2.65  23 2.65  11 2.66  57 2.68   9 2.68  37 2.68  41 2.69  30 2.71
                            28 2.71   3 2.71   5 2.74  52 2.83
  40  0.904  0.604  0.432-  10 2.68  12 2.68  42 2.68  38 2.69  29 2.69  51 2.70  58 2.70  24 2.70
                            27 2.70  22 2.71   6 2.73   4 2.74
  41  0.402  0.937  0.432-  23 2.65  59 2.65  19 2.65  11 2.66  54 2.68   7 2.69  39 2.69  37 2.70
                             1 2.71  30 2.72  26 2.72   5 2.74
  42  0.902  0.936  0.432-  20 2.64  24 2.67  12 2.67  40 2.68   8 2.69  60 2.69  53 2.69   6 2.69
                            38 2.70  29 2.71   2 2.72  25 2.72
  43  0.070  0.270  0.568-  27 2.68  25 2.68  47 2.68  45 2.69   8 2.69  62 2.70  55 2.70  13 2.70
                            10 2.70  15 2.71  31 2.73  33 2.74
  44  0.571  0.271  0.568-  16 2.65  14 2.65  26 2.66  56 2.68  28 2.68  46 2.68  48 2.69   9 2.71
                             7 2.71  34 2.71  32 2.74  61 2.83
  45  0.071  0.603  0.567-  17 2.64  27 2.66  57 2.66  29 2.68  15 2.69  64 2.69  43 2.69  33 2.70
                            47 2.70  10 2.72  12 2.72  35 2.72
  46  0.571  0.603  0.568-  16 2.65  18 2.65  58 2.66  28 2.67  63 2.67  30 2.68  44 2.68  48 2.70
                             9 2.72  36 2.72  34 2.72  11 2.72
  47  0.071  0.938  0.568-  17 2.64  13 2.67  25 2.67  43 2.68  29 2.69  59 2.69  66 2.69  31 2.69
                            45 2.70   8 2.71  35 2.72  12 2.72
  48  0.571  0.937  0.568-  14 2.65  60 2.65  18 2.65  26 2.66  65 2.68  30 2.69  44 2.69  46 2.70
                            36 2.71   7 2.72  11 2.72  32 2.74
  49  0.067  0.272  0.364-  22 2.60  20 2.64  51 2.67   3 2.68  38 2.69   1 2.70  27 2.70  25 2.71
                            53 2.71
  50  0.567  0.267  0.364-  21 2.64  19 2.64  54 2.64   2 2.67  37 2.67   4 2.69  26 2.69  28 2.70
                            52 2.72
  51  0.071  0.603  0.363-   5 2.63   3 2.64  49 2.67  22 2.68  24 2.69  53 2.69  29 2.70  40 2.70
                            27 2.70
  52  0.572  0.604  0.356-  68 2.03  23 2.63  21 2.64   4 2.70   6 2.70  54 2.72  50 2.72  30 2.83
                            39 2.83  28 2.84
  53  0.068  0.936  0.364-  24 2.62  20 2.65   5 2.65   1 2.68  29 2.68  42 2.69  51 2.69  25 2.70
                            49 2.71
  54  0.567  0.940  0.363-  23 2.63  19 2.64  50 2.64   2 2.67  41 2.68   6 2.69  26 2.70  30 2.70
                            52 2.72
  55  0.237  0.271  0.499-  37 2.66  27 2.67  25 2.67   9 2.67   7 2.68  43 2.70  57 2.71  59 2.71
                             1 2.72   3 2.73  31 2.79  33 2.79
  56  0.738  0.268  0.501-  60 2.65   8 2.66  38 2.66  10 2.66  26 2.67  44 2.68  28 2.70  58 2.71
                             2 2.73  34 2.74   4 2.77  32 2.79
  57  0.236  0.606  0.499-  59 2.65  29 2.66  45 2.66  27 2.66  11 2.67  39 2.68   9 2.70  55 2.71
                            35 2.73   3 2.74  33 2.77   5 2.79
  58  0.737  0.603  0.501-  46 2.66  10 2.67  12 2.67  28 2.67  30 2.68  40 2.70  56 2.71  60 2.71
                            36 2.72  34 2.73   6 2.79   4 2.79
  59  0.236  0.934  0.498-  57 2.65  41 2.65  29 2.66  25 2.67  11 2.67  47 2.69   7 2.70   1 2.71
                            55 2.71  35 2.75   5 2.76  31 2.79
  60  0.737  0.939  0.502-  56 2.65  48 2.65   8 2.66  12 2.67  26 2.67  42 2.69  30 2.70  36 2.71
                            58 2.71   2 2.75  32 2.77   6 2.79
  61  0.401  0.270  0.644-  67 2.03  14 2.63  16 2.64  33 2.70  31 2.70  65 2.72  63 2.72   7 2.83
                            44 2.83   9 2.84
  62  0.903  0.271  0.637-  32 2.63  34 2.64  64 2.67  15 2.68  13 2.69  66 2.69   8 2.70  43 2.70
                            10 2.71
  63  0.407  0.606  0.636-  16 2.63  18 2.64  65 2.64  35 2.67  46 2.67  33 2.69  11 2.70   9 2.70
                            61 2.72
  64  0.906  0.602  0.636-  15 2.60  17 2.64  62 2.67  34 2.68  45 2.69  36 2.70  10 2.70  12 2.71
                            66 2.71
  65  0.406  0.934  0.637-  14 2.63  18 2.64  63 2.64  35 2.67  48 2.68  31 2.69  11 2.70   7 2.70
                            61 2.72
  66  0.905  0.937  0.636-  13 2.62  17 2.65  32 2.65  36 2.68   8 2.68  47 2.69  62 2.69  12 2.70
                            64 2.71
  67  0.256  0.270  0.673-  69 1.26  61 2.03  33 2.06  31 2.06
  68  0.718  0.603  0.327-  70 1.26  52 2.03   4 2.06   6 2.06
  69  0.198  0.270  0.717-  67 1.26  15 2.45  13 2.45
  70  0.775  0.603  0.283-  68 1.26  22 2.45  24 2.46

  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     8.0704000000
 B/A-ratio  =     1.6329797800
 C/A-ratio  =     2.8208886800
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -8.0704000000,   0.0000000000)
 A2 = ( -13.1788000165,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -22.7657000031)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1 .


 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      5 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
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.204126  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.204126  0.333333  0.000000      2.000000
 -0.204126  0.333333  0.000000      2.000000
 


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




 Dimension of arrays:
   k-Points           NKPTS =      5   number of bands    NBANDS=    368
   number of dos      NEDOS =    301   number of ions     NIONS =     70
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 435456
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   8480
   dimension x,y,z NGX =    72 NGY =   48 NGZ =  126
   dimension x,y,z NGXF=   140 NGYF=   84 NGZF=  240
   support grid    NGXF=   140 NGYF=   84 NGZF=  240
   ions per type =              66   2   2
 NGX,Y,Z   is equivalent  to a cutoff of   9.08,  9.89,  9.20 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  17.66, 17.30, 17.53 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    72 NGY =   44 NGZ =  125
 SYSTEM =  Bulk Rhodium calculation                
 POSCAR =   {VASPAtoms:66Rh}                       

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

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  24.03 14.71 41.51*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  = 1000.0 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-03   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  =   0.50    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=  -0.397E-26a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 102.91 12.01 16.00
  Ionic Valenz
   ZVAL   =   9.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
   NELECT =     614.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation
   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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.68E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.10     timestep for ELM

  volume/ion in A,a.u.               =      34.59       233.43
  Fermi-wavevector in a.u.,eV,Ry     =   1.036208 14.608945  1.073727

 Second variation
   LSECVAR=     F    do a second variation

 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      T    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   IDIPOL =      0    1-x, 2-y, 3-z
   LDIPOL =      F    correct potential



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


 conjugate gradient relaxation of ions
 charge density will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 performe 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           61
 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      500.00
  volume of cell :     2421.32
      direct lattice vectors                 reciprocal lattice vectors
    13.178800017  0.000000000  0.000000000     0.075879443  0.000000000  0.000000000
     0.000000000  8.070400000  0.000000000     0.000000000  0.123909596  0.000000000
     0.000000000  0.000000000 22.765700003     0.000000000  0.000000000  0.043925730

  length of vectors
    13.178800017  8.070400000 22.765700003     0.075879443  0.123909596  0.043925730



 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.111
   0.20412582  0.00000000  0.00000000       0.222
   0.00000000  0.33333333  0.00000000       0.222
   0.20412582  0.33333333  0.00000000       0.222
  -0.20412582  0.33333333  0.00000000       0.222

 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.111
   0.33333333  0.00000000  0.00000000       0.222
   0.00000000  0.33333333  0.00000000       0.222
   0.33333333  0.33333333  0.00000000       0.222
  -0.33333333  0.33333333  0.00000000       0.222

 position of ions in fractional coordinates (direct lattice) 
   0.23518020  0.10314032  0.39553845
   0.73422645  0.10346889  0.39567830
   0.23528656  0.43769867  0.39489922
   0.73589788  0.43350503  0.39407059
   0.23516031  0.77014824  0.39170453
   0.73620615  0.77327103  0.39429830
   0.40174019  0.10450700  0.53440289
   0.90264560  0.10342828  0.53418155
   0.40176182  0.43597750  0.53403226
   0.90211634  0.43664956  0.53347764
   0.40159944  0.77013458  0.53313099
   0.90182451  0.77014294  0.53369593
   0.06723088  0.09856376  0.67010161
   0.56814258  0.10308506  0.66776485
   0.06693720  0.44101698  0.67048941
   0.56857380  0.43697929  0.66790383
   0.06928342  0.76995619  0.66730155
   0.57082236  0.76972342  0.66800723
   0.40266975  0.10392344  0.33199535
   0.90420315  0.10366317  0.33270042
   0.40492203  0.43666732  0.33209581
   0.90656003  0.43256333  0.32951263
   0.40535273  0.77056403  0.33223483
   0.90626128  0.77500166  0.32990468
   0.07167198  0.10349912  0.46630198
   0.57189825  0.10351952  0.46687022
   0.07137947  0.43699161  0.46651773
   0.57173509  0.43767441  0.46596534
   0.07084812  0.77021267  0.46581340
   0.57175342  0.76914173  0.46559778
   0.23728847  0.10031366  0.60570626
   0.73833113  0.10350368  0.60829730
   0.23759593  0.44007556  0.60593020
   0.73820654  0.43594989  0.60509571
   0.23926497  0.77014342  0.60431886
   0.73831515  0.77051064  0.60446251
   0.40239203  0.27070655  0.43247260
   0.90201955  0.27074829  0.43255004
   0.40240628  0.60313935  0.43219756
   0.90368629  0.60381069  0.43194302
   0.40248876  0.93675055  0.43243159
   0.90208140  0.93601904  0.43225234
   0.06981025  0.26982181  0.56805411
   0.57108335  0.27052059  0.56780408
   0.07148110  0.60288409  0.56744859
   0.57110208  0.60295067  0.56752999
   0.07141270  0.93761436  0.56774305
   0.57100557  0.93691191  0.56757209
   0.06743538  0.27184879  0.36355656
   0.56691345  0.26741065  0.36377458
   0.07078612  0.60278513  0.36326059
   0.57220607  0.60383479  0.35588175
   0.06830795  0.93618579  0.36366255
   0.56747986  0.93976604  0.36339319
   0.23672562  0.27051898  0.49908968
   0.73783475  0.26788152  0.50066296
   0.23566253  0.60574311  0.49933572
   0.73677058  0.60312013  0.50090915
   0.23641758  0.93442598  0.49828178
   0.73707614  0.93920225  0.50171583
   0.40128214  0.26978617  0.64412375
   0.90270425  0.27084520  0.63674362
   0.40657721  0.60619403  0.63622370
   0.90605823  0.60176917  0.63644297
   0.40601816  0.93383827  0.63660536
   0.90517400  0.93744913  0.63633602
   0.25556388  0.27008258  0.67271596
   0.71793552  0.60348505  0.32727804
   0.19797756  0.27037801  0.71685677
   0.77545226  0.60319060  0.28315494

 position of ions in cartesian coordinates  (Angst):
   3.09939287  0.83238360  9.00470976
   9.67622355  0.83503532  9.00789337
   3.10079456  3.53240337  8.99015718
   9.69825104  3.49855902  8.97129283
   3.09913066  6.21540439  8.91742778
   9.70231357  6.24060650  8.97647682
   5.29445361  0.84341333 12.16605579
  11.89578586  0.83470761 12.16101696
   5.29473865  3.51851280 12.15761817
  11.88881082  3.52393660 12.14499184
   5.29259866  6.21529409 12.13710017
  11.88496488  6.21536161 12.14996145
   0.88602235  0.79544900 15.25533217
   7.48743741  0.83193766 15.20213423
   0.88215204  3.55918346 15.26416083
   7.49312035  3.52659762 15.20529819
   0.91307229  6.21385445 15.19158690
   7.52275371  6.21197589 15.20765223
   5.30670412  0.83870372  7.55810664
  11.91631246  0.83660323  7.57415798
   5.33638650  3.52407990  7.56039367
  11.94737339  3.49095907  7.50158565
   5.34206260  6.21875994  7.56355853
  11.94343619  6.25457337  7.51051104
   0.94455068  0.83527933 10.61569106
   7.53693272  0.83544396 10.62862726
   0.94069581  3.52669707 10.62060263
   7.53478237  3.53220758 10.60802724
   0.93369326  6.21592437 10.60456822
   7.53502401  6.20728143 10.59965946
   3.12717726  0.80957135 13.78932703
   9.73031837  0.83531608 13.84831375
   3.13122921  3.55158578 13.79442518
   9.72867640  3.51828995 13.77542747
   3.15322519  6.21536547 13.75774189
   9.73010771  6.21832908 13.76101209
   5.30304415  2.18471015  9.84554139
  11.88753520  2.18504696  9.84730441
   5.30323195  4.86757585  9.83928009
  11.90950093  4.87299379  9.83348520
   5.30431893  7.55995167  9.84460776
  11.88835040  7.55404807  9.84052711
   0.92001533  2.17756991 12.93214951
   7.52619329  2.18320935 12.92645742
   0.94203511  4.86551576 12.91836430
   7.52644005  4.86605310 12.92021743
   0.94113375  7.56692295 12.92506788
   7.52516819  7.56125387 12.92117592
   0.88871738  2.19392850  8.27661954
   7.47123901  2.15811091  8.28158297
   0.93287616  4.86471714  8.26988162
   7.54098932  4.87318828  8.10189720
   0.90021681  7.55539382  8.27903244
   7.47870353  7.58428789  8.27290043
   3.11975966  2.18319636 11.36212591
   9.72377668  2.16191099 11.39794268
   3.10574935  4.88858917 11.36772727
   9.70975216  4.86742068 11.40354732
   3.11570000  7.54119144 11.34373355
   9.71377908  7.57973785 11.42191196
   5.28841705  2.17728227 14.66392809
  11.89655873  2.18582914 14.49591418
   5.35819972  4.89222829 14.48407792
  11.94076026  4.85651788 14.48906963
   5.35083213  7.53644839 14.49276657
  11.92910709  7.56558943 14.48663482
   3.36802530  2.17967447 15.31484969
   9.46152864  4.87036571  7.45071360
   2.60910672  2.18205865 16.31974628
  10.21953026  4.86798943  6.44622053



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


 k-point  1 :  0.00000.00000.0000  plane waves:  61419
 k-point  2 :  0.33330.00000.0000  plane waves:  61480
 k-point  3 :  0.00000.33330.0000  plane waves:  61498
 k-point  4 :  0.33330.33330.0000  plane waves:  61464
 k-point  5 :  -.33330.33330.0000  plane waves:  61464

 maximum and minimum number of plane-waves per node :  61498 61419

 maximum number of plane-waves:  61498
 maximal index in each direction: 
   IXMAX= 24   IYMAX= 14   IZMAX= 41
   IXMIN=-24   IYMIN=-15   IZMIN=-41

 WARNING: wrap around error must be expected set NGX to  98
 WARNING: wrap around error must be expected set NGY to  60
 WARNING: wrap around error must be expected set NGZ to 166

 parallel 3dFFT wavefunction:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3dFFT charge:
    minimum data exchange during FFTs selected (reduces bandwidth)

 For storing wavefunctions 1809.53 MBYTES are necessary
 For predicting wavefunctions  744.54 MBYTES are necessary
Broyden mixing: mesh for mixing (old mesh)
   NGX = 49   NGY = 29   NGZ = 83
  (NGX  =140   NGY  = 84   NGZ  =240)
 gives a total of 117943 points
 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron  614.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          573 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.132
 Maximum number of real-space cells 3x 4x 2
 Maximum number of reciprocal cells 3x 2x 4

    FEWALD:  VPU time    0.05: CPU time    0.05


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


    POTLOK:  VPU time    0.70: CPU time    0.70
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  673.39: CPU time  673.50
    DOS   :  VPU time   -0.00: CPU time   -0.00
    ------------------------------------------
      LOOP:  VPU time  674.17: CPU time  674.28

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.5552766E+04  (-0.2574197E+05)
 number of electron  614.0000000 magnetization 
 augmentation part   614.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225663.33638786
  -V(xc)+E(xc)   XCENC  =     -1051.24910887
  PAW double counting   =     33705.15623056   -30927.95703667
  entropy T*S    EENTRO =         0.01962926
  eigenvalues    EBANDS =      3857.94351352
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      5552.76566608 eV

  energy without entropy =     5552.74603682  energy(sigma->0) =     5552.75912300


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




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


    EDDAV :  VPU time  730.38: CPU time  730.50
    DOS   :  VPU time   -0.00: CPU time   -0.00
    ------------------------------------------
      LOOP:  VPU time  730.42: CPU time  730.54

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.5564781E+04  (-0.5270059E+04)
 number of electron  614.0000000 magnetization 
 augmentation part   614.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225663.33638786
  -V(xc)+E(xc)   XCENC  =     -1051.24910887
  PAW double counting   =     33705.15623056   -30927.95703667
  entropy T*S    EENTRO =        -0.02749000
  eigenvalues    EBANDS =     -1706.79056184
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =       -12.01552853 eV

  energy without entropy =      -11.98803853  energy(sigma->0) =      -12.00636520


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




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


    EDDAV :  VPU time  933.09: CPU time  933.25
    DOS   :  VPU time    0.00: CPU time   -0.00
    ------------------------------------------
      LOOP:  VPU time  933.12: CPU time  933.27

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) :-0.4598718E+03  (-0.4201771E+03)
 number of electron  614.0000000 magnetization 
 augmentation part   614.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225663.33638786
  -V(xc)+E(xc)   XCENC  =     -1051.24910887
  PAW double counting   =     33705.15623056   -30927.95703667
  entropy T*S    EENTRO =        -0.01440228
  eigenvalues    EBANDS =     -2166.67544181
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -471.88732078 eV

  energy without entropy =     -471.87291851  energy(sigma->0) =     -471.88252002


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




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


    EDDAV :  VPU time 1021.55: CPU time 1021.72
    DOS   :  VPU time    0.00: CPU time   -0.00
    ------------------------------------------
      LOOP:  VPU time 1021.58: CPU time 1021.75

 eigenvalue-minimisations  :  5408
 total energy-change (2. order) :-0.4011889E+02  (-0.3693394E+02)
 number of electron  614.0000000 magnetization 
 augmentation part   614.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225663.33638786
  -V(xc)+E(xc)   XCENC  =     -1051.24910887
  PAW double counting   =     33705.15623056   -30927.95703667
  entropy T*S    EENTRO =        -0.03474492
  eigenvalues    EBANDS =     -2206.77399127
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -512.00621289 eV

  energy without entropy =     -511.97146797  energy(sigma->0) =     -511.99463125


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




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


    EDDAV :  VPU time 1023.62: CPU time 1023.79
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.21: CPU time    5.21
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time 1028.87: CPU time 1029.04

 eigenvalue-minimisations  :  5584
 total energy-change (2. order) :-0.1984108E+01  (-0.1887667E+01)
 number of electron  613.9999884 magnetization 
 augmentation part   223.6285725 magnetization 

 Broyden mixing:
  rms(total) = 0.34961E+01    rms(broyden)= 0.34959E+01
  rms(prec ) = 0.37915E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225663.33638786
  -V(xc)+E(xc)   XCENC  =     -1051.24910887
  PAW double counting   =     33705.15623056   -30927.95703667
  entropy T*S    EENTRO =        -0.04344469
  eigenvalues    EBANDS =     -2208.74939935
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -513.99032073 eV

  energy without entropy =     -513.94687605  energy(sigma->0) =     -513.97583917


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




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


    POTLOK:  VPU time    0.66: CPU time    0.66
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1105.33: CPU time 1105.52
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.21: CPU time    5.21
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time 1111.31: CPU time 1111.49

 eigenvalue-minimisations  :  6032
 total energy-change (2. order) : 0.2341029E+02  (-0.1435751E+02)
 number of electron  613.9999878 magnetization 
 augmentation part   236.7218784 magnetization 

 Broyden mixing:
  rms(total) = 0.25912E+01    rms(broyden)= 0.25910E+01
  rms(prec ) = 0.32098E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7023
  0.7023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225489.55582479
  -V(xc)+E(xc)   XCENC  =     -1061.98875801
  PAW double counting   =     34133.42820214   -31424.67594338
  entropy T*S    EENTRO =        -0.03641545
  eigenvalues    EBANDS =     -2279.94012107
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -490.58003443 eV

  energy without entropy =     -490.54361898  energy(sigma->0) =     -490.56789594


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




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


    POTLOK:  VPU time    0.66: CPU time    0.66
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1126.69: CPU time 1126.88
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.22: CPU time    5.22
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time 1132.66: CPU time 1132.85

 eigenvalue-minimisations  :  6592
 total energy-change (2. order) :-0.4863844E+02  (-0.1180452E+02)
 number of electron  613.9999851 magnetization 
 augmentation part   241.1745900 magnetization 

 Broyden mixing:
  rms(total) = 0.65329E+01    rms(broyden)= 0.65328E+01
  rms(prec ) = 0.90711E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5982
  0.1629  1.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225250.99735515
  -V(xc)+E(xc)   XCENC  =     -1062.38997866
  PAW double counting   =     34568.15347319   -31876.40870169
  entropy T*S    EENTRO =         0.07666530
  eigenvalues    EBANDS =     -2549.84140518
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -539.21847604 eV

  energy without entropy =     -539.29514134  energy(sigma->0) =     -539.24403114


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




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


    POTLOK:  VPU time    0.75: CPU time    0.75
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1244.34: CPU time 1244.54
    DOS   :  VPU time   -0.00: CPU time   -0.00
    CHARGE:  VPU time    5.23: CPU time    5.23
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time 1250.40: CPU time 1250.61

 eigenvalue-minimisations  :  6896
 total energy-change (2. order) : 0.5057000E+02  (-0.7089593E+01)
 number of electron  613.9999878 magnetization 
 augmentation part   237.6692109 magnetization 

 Broyden mixing:
  rms(total) = 0.24086E+01    rms(broyden)= 0.24086E+01
  rms(prec ) = 0.30597E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4870
  1.0892  0.1217  0.2502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225578.74230843
  -V(xc)+E(xc)   XCENC  =     -1063.77068075
  PAW double counting   =     35005.32553633   -32329.48036875
  entropy T*S    EENTRO =         0.03336779
  eigenvalues    EBANDS =     -2154.20285118
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -488.64847884 eV

  energy without entropy =     -488.68184663  energy(sigma->0) =     -488.65960144


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




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


    POTLOK:  VPU time    0.64: CPU time    0.64
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1176.15: CPU time 1176.34
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.23: CPU time    5.23
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time 1182.10: CPU time 1182.30

 eigenvalue-minimisations  :  6496
 total energy-change (2. order) : 0.5255405E+01  (-0.2190479E+01)
 number of electron  613.9999877 magnetization 
 augmentation part   237.3000249 magnetization 

 Broyden mixing:
  rms(total) = 0.11994E+01    rms(broyden)= 0.11993E+01
  rms(prec ) = 0.16709E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4778
  1.1848  0.4352  0.1457  0.1457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225597.11802526
  -V(xc)+E(xc)   XCENC  =     -1063.90294981
  PAW double counting   =     35134.83131848   -32463.92232077
  entropy T*S    EENTRO =         0.03621180
  eigenvalues    EBANDS =     -2125.50613477
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -483.39307419 eV

  energy without entropy =     -483.42928599  energy(sigma->0) =     -483.40514479


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




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


    POTLOK:  VPU time    0.63: CPU time    0.63
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1180.25: CPU time 1180.45
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.72: CPU time    5.72
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time 1186.69: CPU time 1186.88

 eigenvalue-minimisations  :  6496
 total energy-change (2. order) :-0.7125395E+00  (-0.9802900E+00)
 number of electron  613.9999877 magnetization 
 augmentation part   237.7334057 magnetization 

 Broyden mixing:
  rms(total) = 0.14955E+01    rms(broyden)= 0.14954E+01
  rms(prec ) = 0.23541E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4955
  1.3797  0.6524  0.1976  0.1449  0.1027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225577.15402713
  -V(xc)+E(xc)   XCENC  =     -1063.89506096
  PAW double counting   =     35302.60793854   -32638.11084589
  entropy T*S    EENTRO =         0.00259377
  eigenvalues    EBANDS =     -2139.74503813
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -484.10561366 eV

  energy without entropy =     -484.10820743  energy(sigma->0) =     -484.10647825


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




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


    POTLOK:  VPU time    0.71: CPU time    0.71
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1194.08: CPU time 1194.27
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.58: CPU time    5.58
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time 1200.46: CPU time 1200.66

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) : 0.3700787E+00  (-0.6453249E+00)
 number of electron  613.9999874 magnetization 
 augmentation part   237.9764337 magnetization 

 Broyden mixing:
  rms(total) = 0.14464E+01    rms(broyden)= 0.14464E+01
  rms(prec ) = 0.25000E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4509
  1.4528  0.6860  0.2249  0.1326  0.1326  0.0766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225587.50956334
  -V(xc)+E(xc)   XCENC  =     -1063.93915228
  PAW double counting   =     35516.01998566   -32859.53706873
  entropy T*S    EENTRO =        -0.01552814
  eigenvalues    EBANDS =     -2120.94303422
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -483.73553491 eV

  energy without entropy =     -483.72000677  energy(sigma->0) =     -483.73035886


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




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


    POTLOK:  VPU time    0.72: CPU time    0.72
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1128.56: CPU time 1128.75
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.31: CPU time    5.31
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time 1134.68: CPU time 1135.21

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) : 0.1833255E+01  (-0.3433003E+00)
 number of electron  613.9999874 magnetization 
 augmentation part   237.9731620 magnetization 

 Broyden mixing:
  rms(total) = 0.61519E+00    rms(broyden)= 0.61517E+00
  rms(prec ) = 0.89654E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4402
  1.5458  0.6968  0.3542  0.1599  0.1599  0.1021  0.0630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225594.76876943
  -V(xc)+E(xc)   XCENC  =     -1063.95340134
  PAW double counting   =     35591.31954304   -32937.56097422
  entropy T*S    EENTRO =        -0.00744170
  eigenvalues    EBANDS =     -2109.12006191
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.90227941 eV

  energy without entropy =     -481.89483771  energy(sigma->0) =     -481.89979885


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




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


    POTLOK:  VPU time    0.71: CPU time    0.71
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1170.77: CPU time 1170.97
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.75: CPU time    5.75
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time 1177.31: CPU time 1177.54

 eigenvalue-minimisations  :  6512
 total energy-change (2. order) : 0.3619303E+00  (-0.9850307E-01)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1097737 magnetization 

 Broyden mixing:
  rms(total) = 0.30557E+00    rms(broyden)= 0.30557E+00
  rms(prec ) = 0.36656E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5150
  1.8230  0.7958  0.7958  0.2213  0.1776  0.1429  0.1015  0.0624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225598.34947928
  -V(xc)+E(xc)   XCENC  =     -1063.95086561
  PAW double counting   =     35680.65659327   -33029.94976821
  entropy T*S    EENTRO =        -0.02078612
  eigenvalues    EBANDS =     -2102.11486932
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.54034912 eV

  energy without entropy =     -481.51956300  energy(sigma->0) =     -481.53342041


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




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


    POTLOK:  VPU time    0.71: CPU time    0.72
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1145.42: CPU time 1145.62
    DOS   :  VPU time   -0.00: CPU time   -0.00
    CHARGE:  VPU time    5.76: CPU time    5.76
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time 1151.99: CPU time 1152.19

 eigenvalue-minimisations  :  6304
 total energy-change (2. order) :-0.5140707E-01  (-0.5921387E-01)
 number of electron  613.9999875 magnetization 
 augmentation part   238.2338881 magnetization 

 Broyden mixing:
  rms(total) = 0.41972E+00    rms(broyden)= 0.41972E+00
  rms(prec ) = 0.54670E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5566
  2.2562  1.0787  0.7613  0.2685  0.1853  0.1480  0.1480  0.1013  0.0623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225622.24696232
  -V(xc)+E(xc)   XCENC  =     -1063.94020964
  PAW double counting   =     35857.81357390   -33212.70952881
  entropy T*S    EENTRO =        -0.01434220
  eigenvalues    EBANDS =     -2072.68311327
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.59175619 eV

  energy without entropy =     -481.57741400  energy(sigma->0) =     -481.58697546


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




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


    POTLOK:  VPU time    0.72: CPU time    0.72
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1162.07: CPU time 1162.27
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.77: CPU time    5.77
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time 1168.65: CPU time 1168.85

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.1408406E+00  (-0.5795999E-01)
 number of electron  613.9999875 magnetization 
 augmentation part   238.3255422 magnetization 

 Broyden mixing:
  rms(total) = 0.26017E+00    rms(broyden)= 0.26017E+00
  rms(prec ) = 0.36412E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5612
  2.4122  1.1722  0.7472  0.4396  0.2209  0.1778  0.1464  0.1327  0.1012  0.0623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225642.43280242
  -V(xc)+E(xc)   XCENC  =     -1063.85612355
  PAW double counting   =     36017.95223995   -33377.68982647
  entropy T*S    EENTRO =        -0.02313737
  eigenvalues    EBANDS =     -2047.59009190
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.45091560 eV

  energy without entropy =     -481.42777823  energy(sigma->0) =     -481.44320315


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




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


    POTLOK:  VPU time    0.72: CPU time    0.72
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1179.78: CPU time 1179.98
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.62: CPU time    5.63
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time 1186.22: CPU time 1186.44

 eigenvalue-minimisations  :  6496
 total energy-change (2. order) :-0.1276427E-01  (-0.4174718E-01)
 number of electron  613.9999875 magnetization 
 augmentation part   238.3356752 magnetization 

 Broyden mixing:
  rms(total) = 0.28875E+00    rms(broyden)= 0.28875E+00
  rms(prec ) = 0.41010E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5585
  2.4162  1.3008  0.7156  0.7156  0.2373  0.1880  0.0623  0.1472  0.1472  0.1014
  0.1118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225655.45843148
  -V(xc)+E(xc)   XCENC  =     -1063.76281963
  PAW double counting   =     36072.64410121   -33433.77287068
  entropy T*S    EENTRO =        -0.02836910
  eigenvalues    EBANDS =     -2033.27411634
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.46367987 eV

  energy without entropy =     -481.43531078  energy(sigma->0) =     -481.45422351


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




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


    POTLOK:  VPU time    0.71: CPU time    0.71
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1082.11: CPU time 1082.29
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.24: CPU time    5.24
    MIXING:  VPU time    0.03: CPU time    0.03
    ------------------------------------------
      LOOP:  VPU time 1088.16: CPU time 1088.34

 eigenvalue-minimisations  :  6352
 total energy-change (2. order) : 0.6179133E-01  (-0.2474257E-01)
 number of electron  613.9999875 magnetization 
 augmentation part   238.2805940 magnetization 

 Broyden mixing:
  rms(total) = 0.15959E+00    rms(broyden)= 0.15958E+00
  rms(prec ) = 0.20486E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5402
  2.3399  1.4015  0.7978  0.7282  0.2529  0.2325  0.0623  0.1672  0.1538  0.1403
  0.1009  0.1048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225671.40338576
  -V(xc)+E(xc)   XCENC  =     -1063.64654971
  PAW double counting   =     36099.34761971   -33460.85150098
  entropy T*S    EENTRO =        -0.02416498
  eigenvalues    EBANDS =     -2017.01273298
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.40188855 eV

  energy without entropy =     -481.37772357  energy(sigma->0) =     -481.39383355


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




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


    POTLOK:  VPU time    0.67: CPU time    0.67
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1165.52: CPU time 1165.72
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.80: CPU time    5.80
    MIXING:  VPU time    0.03: CPU time    0.03
    ------------------------------------------
      LOOP:  VPU time 1172.08: CPU time 1172.28

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) : 0.2788540E-01  (-0.7195586E-02)
 number of electron  613.9999875 magnetization 
 augmentation part   238.2400037 magnetization 

 Broyden mixing:
  rms(total) = 0.65212E-01    rms(broyden)= 0.65210E-01
  rms(prec ) = 0.85035E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5252
  2.3185  1.4261  0.8196  0.7126  0.3804  0.2514  0.1844  0.1844  0.0623  0.1412
  0.1412  0.1037  0.1014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225678.74696357
  -V(xc)+E(xc)   XCENC  =     -1063.57971846
  PAW double counting   =     36101.07713193   -33462.39908112
  entropy T*S    EENTRO =        -0.02289294
  eigenvalues    EBANDS =     -2009.89130513
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37400315 eV

  energy without entropy =     -481.35111021  energy(sigma->0) =     -481.36637217


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




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


    POTLOK:  VPU time    0.71: CPU time    0.71
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1112.12: CPU time 1112.31
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.66: CPU time    5.66
    MIXING:  VPU time    0.03: CPU time    0.03
    ------------------------------------------
      LOOP:  VPU time 1118.58: CPU time 1118.79

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) : 0.1939101E-02  (-0.2217512E-02)
 number of electron  613.9999875 magnetization 
 augmentation part   238.2136259 magnetization 

 Broyden mixing:
  rms(total) = 0.51416E-01    rms(broyden)= 0.51416E-01
  rms(prec ) = 0.68286E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5513
  2.2910  1.4960  1.0401  0.7568  0.7568  0.2633  0.2249  0.0623  0.1810  0.1557
  0.1459  0.1395  0.1012  0.1037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225684.05259779
  -V(xc)+E(xc)   XCENC  =     -1063.54409873
  PAW double counting   =     36101.17524683   -33462.40364354
  entropy T*S    EENTRO =        -0.02246653
  eigenvalues    EBANDS =     -2004.71333043
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37206405 eV

  energy without entropy =     -481.34959751  energy(sigma->0) =     -481.36457520


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




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


    POTLOK:  VPU time    0.72: CPU time    0.72
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1098.29: CPU time 1098.48
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.61: CPU time    5.61
    MIXING:  VPU time    0.04: CPU time    0.04
    ------------------------------------------
      LOOP:  VPU time 1104.73: CPU time 1104.91

 eigenvalue-minimisations  :  6016
 total energy-change (2. order) :-0.2459815E-02  (-0.1936438E-02)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1894914 magnetization 

 Broyden mixing:
  rms(total) = 0.73973E-01    rms(broyden)= 0.73972E-01
  rms(prec ) = 0.10023E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5527
  2.2451  1.7037  1.2800  0.7574  0.7574  0.2669  0.2420  0.0623  0.1788  0.1788
  0.1013  0.1034  0.1431  0.1431  0.1271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225696.49790963
  -V(xc)+E(xc)   XCENC  =     -1063.47383447
  PAW double counting   =     36103.12299003   -33464.25954021
  entropy T*S    EENTRO =        -0.02141139
  eigenvalues    EBANDS =     -1992.43364433
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37452386 eV

  energy without entropy =     -481.35311247  energy(sigma->0) =     -481.36738673


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




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


    POTLOK:  VPU time    0.71: CPU time    0.71
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1083.46: CPU time 1083.64
    DOS   :  VPU time   -0.00: CPU time   -0.00
    CHARGE:  VPU time    5.70: CPU time    5.70
    MIXING:  VPU time    0.03: CPU time    0.03
    ------------------------------------------
      LOOP:  VPU time 1089.96: CPU time 1090.33

 eigenvalue-minimisations  :  6032
 total energy-change (2. order) : 0.5014127E-02  (-0.1350026E-02)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1772040 magnetization 

 Broyden mixing:
  rms(total) = 0.28670E-01    rms(broyden)= 0.28669E-01
  rms(prec ) = 0.38711E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5543
  2.2775  1.8206  1.3505  0.7386  0.7386  0.4265  0.2773  0.2193  0.1895  0.0623
  0.1619  0.1427  0.1427  0.1012  0.1035  0.1167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225705.16042346
  -V(xc)+E(xc)   XCENC  =     -1063.42791151
  PAW double counting   =     36104.10125082   -33465.18483340
  entropy T*S    EENTRO =        -0.02142553
  eigenvalues    EBANDS =     -1983.86499281
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.36950973 eV

  energy without entropy =     -481.34808420  energy(sigma->0) =     -481.36236789


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




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


    POTLOK:  VPU time    0.72: CPU time    0.72
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1056.40: CPU time 1056.58
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.27: CPU time    5.27
    MIXING:  VPU time    0.03: CPU time    0.03
    ------------------------------------------
      LOOP:  VPU time 1062.48: CPU time 1062.94

 eigenvalue-minimisations  :  5872
 total energy-change (2. order) :-0.2324659E-03  (-0.5152932E-03)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1741144 magnetization 

 Broyden mixing:
  rms(total) = 0.30377E-01    rms(broyden)= 0.30377E-01
  rms(prec ) = 0.39409E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5858
  2.4398  2.0068  1.3898  0.8405  0.8405  0.7330  0.2775  0.2263  0.0623  0.2030
  0.1675  0.1675  0.1416  0.1416  0.1012  0.1035  0.1154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225711.51949673
  -V(xc)+E(xc)   XCENC  =     -1063.40279059
  PAW double counting   =     36105.31475985   -33466.42161113
  entropy T*S    EENTRO =        -0.02256859
  eigenvalues    EBANDS =     -1977.50686114
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.36974220 eV

  energy without entropy =     -481.34717361  energy(sigma->0) =     -481.36221933


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




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


    POTLOK:  VPU time    0.64: CPU time    0.64
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1004.92: CPU time 1005.09
    DOS   :  VPU time   -0.00: CPU time   -0.00
    CHARGE:  VPU time    5.25: CPU time    5.25
    MIXING:  VPU time    0.03: CPU time    0.03
    ------------------------------------------
      LOOP:  VPU time 1010.92: CPU time 1011.09

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) :-0.2289918E-04  (-0.3839091E-03)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1757931 magnetization 

 Broyden mixing:
  rms(total) = 0.25626E-01    rms(broyden)= 0.25625E-01
  rms(prec ) = 0.32545E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5865
  2.5658  2.0979  1.3903  0.9171  0.9171  0.7316  0.2827  0.2401  0.2401  0.0623
  0.1782  0.1782  0.1482  0.1482  0.1403  0.1012  0.1035  0.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225722.89094931
  -V(xc)+E(xc)   XCENC  =     -1063.36517904
  PAW double counting   =     36106.70845088   -33467.86907698
  entropy T*S    EENTRO =        -0.02244650
  eigenvalues    EBANDS =     -1966.11939029
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.36976510 eV

  energy without entropy =     -481.34731860  energy(sigma->0) =     -481.36228293


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




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


    POTLOK:  VPU time    0.64: CPU time    0.64
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1053.29: CPU time 1053.47
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.76: CPU time    5.76
    MIXING:  VPU time    0.04: CPU time    0.04
    ------------------------------------------
      LOOP:  VPU time 1059.79: CPU time 1059.97

 eigenvalue-minimisations  :  5664
 total energy-change (2. order) : 0.2730730E-03  (-0.2146973E-03)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1805653 magnetization 

 Broyden mixing:
  rms(total) = 0.11618E-01    rms(broyden)= 0.11618E-01
  rms(prec ) = 0.16155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6089
  2.5979  2.3354  1.3473  1.0033  1.0033  0.6934  0.6934  0.2786  0.2362  0.2150
  0.0623  0.1827  0.1674  0.1502  0.1414  0.1414  0.1012  0.1035  0.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225728.41662860
  -V(xc)+E(xc)   XCENC  =     -1063.34797569
  PAW double counting   =     36106.11999884   -33467.28013518
  entropy T*S    EENTRO =        -0.02223135
  eigenvalues    EBANDS =     -1960.61134619
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.36949203 eV

  energy without entropy =     -481.34726068  energy(sigma->0) =     -481.36208158


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




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


    POTLOK:  VPU time    0.72: CPU time    0.73
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1086.35: CPU time 1086.53
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.46: CPU time    5.46
    MIXING:  VPU time    0.04: CPU time    0.04
    ------------------------------------------
      LOOP:  VPU time 1092.65: CPU time 1092.85

 eigenvalue-minimisations  :  5600
 total energy-change (2. order) :-0.1038032E-02  (-0.1739255E-03)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1825432 magnetization 

 Broyden mixing:
  rms(total) = 0.18956E-01    rms(broyden)= 0.18956E-01
  rms(prec ) = 0.23581E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6573
  2.9471  2.7687  1.4135  1.4135  0.8447  0.8447  0.8173  0.2792  0.2404  0.2317
  0.0623  0.1847  0.1847  0.1633  0.1478  0.1414  0.1414  0.1012  0.1035  0.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225735.45354222
  -V(xc)+E(xc)   XCENC  =     -1063.32607760
  PAW double counting   =     36102.38055709   -33463.46525662
  entropy T*S    EENTRO =        -0.02222880
  eigenvalues    EBANDS =     -1953.67280804
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37053006 eV

  energy without entropy =     -481.34830125  energy(sigma->0) =     -481.36312046


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




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


    POTLOK:  VPU time    0.70: CPU time    0.70
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1004.63: CPU time 1004.80
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.91: CPU time    5.91
    MIXING:  VPU time    0.05: CPU time    0.05
    ------------------------------------------
      LOOP:  VPU time 1011.35: CPU time 1011.55

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.4818033E-03  (-0.1325278E-03)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1827394 magnetization 

 Broyden mixing:
  rms(total) = 0.85961E-02    rms(broyden)= 0.85959E-02
  rms(prec ) = 0.10850E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6512
  3.2248  2.6951  1.4457  1.4457  0.8600  0.8600  0.7875  0.2789  0.2789  0.2447
  0.2160  0.0623  0.1912  0.1683  0.1683  0.1432  0.1432  0.1426  0.1012  0.1035
  0.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225744.29598720
  -V(xc)+E(xc)   XCENC  =     -1063.29818741
  PAW double counting   =     36096.86229654   -33457.83237338
  entropy T*S    EENTRO =        -0.02236059
  eigenvalues    EBANDS =     -1944.97322596
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37101186 eV

  energy without entropy =     -481.34865127  energy(sigma->0) =     -481.36355833


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




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


    POTLOK:  VPU time    0.72: CPU time    0.72
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1061.56: CPU time 1061.74
    DOS   :  VPU time   -0.00: CPU time   -0.00
    CHARGE:  VPU time    5.91: CPU time    5.91
    MIXING:  VPU time    0.05: CPU time    0.05
    ------------------------------------------
      LOOP:  VPU time 1068.30: CPU time 1068.48

 eigenvalue-minimisations  :  5488
 total energy-change (2. order) :-0.1924960E-03  (-0.4124578E-04)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1831617 magnetization 

 Broyden mixing:
  rms(total) = 0.55650E-02    rms(broyden)= 0.55649E-02
  rms(prec ) = 0.73618E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6955
  3.8126  2.6266  1.5394  1.5394  0.9720  0.9720  0.7718  0.7718  0.2813  0.2510
  0.2269  0.0623  0.2078  0.1780  0.1780  0.1607  0.1463  0.1415  0.1415  0.1012
  0.1035  0.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225746.38443751
  -V(xc)+E(xc)   XCENC  =     -1063.29200985
  PAW double counting   =     36096.09321960   -33457.05886339
  entropy T*S    EENTRO =        -0.02237558
  eigenvalues    EBANDS =     -1942.89556377
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37120436 eV

  energy without entropy =     -481.34882877  energy(sigma->0) =     -481.36374583


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




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


    POTLOK:  VPU time    0.73: CPU time    0.73
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  967.17: CPU time  967.33
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.24: CPU time    5.24
    MIXING:  VPU time    0.04: CPU time    0.04
    ------------------------------------------
      LOOP:  VPU time  973.25: CPU time  973.44

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.6568915E-03  (-0.3007713E-04)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1781025 magnetization 

 Broyden mixing:
  rms(total) = 0.65959E-02    rms(broyden)= 0.65958E-02
  rms(prec ) = 0.81500E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7135
  4.3373  2.5756  1.9035  1.3238  1.0869  1.0869  0.7877  0.7877  0.2705  0.2705
  0.2301  0.2301  0.0623  0.1961  0.1820  0.1708  0.1603  0.1463  0.1416  0.1416
  0.1012  0.1035  0.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225751.23587512
  -V(xc)+E(xc)   XCENC  =     -1063.27931775
  PAW double counting   =     36095.44447173   -33456.44581932
  entropy T*S    EENTRO =        -0.02241753
  eigenvalues    EBANDS =     -1938.02172941
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37186125 eV

  energy without entropy =     -481.34944372  energy(sigma->0) =     -481.36438874


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




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


    POTLOK:  VPU time    0.68: CPU time    0.69
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  909.10: CPU time  909.25
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.83: CPU time    5.83
    MIXING:  VPU time    0.06: CPU time    0.06
    ------------------------------------------
      LOOP:  VPU time  915.74: CPU time  915.89

 eigenvalue-minimisations  :  4880
 total energy-change (2. order) :-0.1870671E-03  (-0.1580223E-04)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1758884 magnetization 

 Broyden mixing:
  rms(total) = 0.24049E-02    rms(broyden)= 0.24048E-02
  rms(prec ) = 0.34012E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7432
  4.7853  2.5934  2.1490  1.2514  1.2514  0.9887  0.8048  0.8048  0.7031  0.2846
  0.0623  0.2512  0.2355  0.2187  0.1012  0.1035  0.1905  0.1813  0.1712  0.1603
  0.1416  0.1416  0.1460  0.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225753.29035987
  -V(xc)+E(xc)   XCENC  =     -1063.27505846
  PAW double counting   =     36095.22043355   -33456.24323453
  entropy T*S    EENTRO =        -0.02252110
  eigenvalues    EBANDS =     -1935.95013405
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37204832 eV

  energy without entropy =     -481.34952722  energy(sigma->0) =     -481.36454128


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




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


    POTLOK:  VPU time    0.71: CPU time    0.71
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  688.28: CPU time  693.36
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.89: CPU time    5.94
    MIXING:  VPU time    0.06: CPU time    0.06
    ------------------------------------------
      LOOP:  VPU time  695.01: CPU time  700.55

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.3167179E-03  (-0.7835815E-05)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1754816 magnetization 

 Broyden mixing:
  rms(total) = 0.40482E-02    rms(broyden)= 0.40482E-02
  rms(prec ) = 0.50838E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  5.3014  2.7046  2.3376  1.3793  1.3793  0.9642  0.9642  0.7854  0.7854  0.2834
  0.0623  0.2556  0.2313  0.2313  0.1012  0.1035  0.1997  0.1148  0.1886  0.1729
  0.1729  0.1416  0.1416  0.1463  0.1596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225754.90437341
  -V(xc)+E(xc)   XCENC  =     -1063.27551625
  PAW double counting   =     36094.87383064   -33455.91822499
  entropy T*S    EENTRO =        -0.02241481
  eigenvalues    EBANDS =     -1934.31449236
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37236503 eV

  energy without entropy =     -481.34995022  energy(sigma->0) =     -481.36489343


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




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


    POTLOK:  VPU time    0.72: CPU time    0.73
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  642.11: CPU time  646.82
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.94: CPU time    5.99
    MIXING:  VPU time    0.07: CPU time    0.07
    ------------------------------------------
      LOOP:  VPU time  648.91: CPU time  653.67

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.2109925E-03  (-0.5856126E-05)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1757451 magnetization 

 Broyden mixing:
  rms(total) = 0.18084E-02    rms(broyden)= 0.18084E-02
  rms(prec ) = 0.25427E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  5.3908  2.7570  2.3637  1.4096  1.4096  0.9738  0.9738  0.7835  0.7835  0.3300
  0.2860  0.0623  0.2482  0.2482  0.2172  0.1012  0.1035  0.2002  0.1148  0.1788
  0.1788  0.1417  0.1417  0.1458  0.1621  0.1621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225756.10668363
  -V(xc)+E(xc)   XCENC  =     -1063.27660222
  PAW double counting   =     36094.61271217   -33455.67251712
  entropy T*S    EENTRO =        -0.02239902
  eigenvalues    EBANDS =     -1933.09591236
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37257603 eV

  energy without entropy =     -481.35017701  energy(sigma->0) =     -481.36510969


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




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


    POTLOK:  VPU time    0.71: CPU time    0.72
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  468.16: CPU time  471.52
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.94: CPU time    5.99
    MIXING:  VPU time    0.07: CPU time    0.07
    ------------------------------------------
      LOOP:  VPU time  474.96: CPU time  478.37

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.1086172E-03  (-0.1860076E-05)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1760964 magnetization 

 Broyden mixing:
  rms(total) = 0.18387E-02    rms(broyden)= 0.18387E-02
  rms(prec ) = 0.25229E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  5.4196  2.9754  2.3712  1.4902  1.4902  1.0591  1.0591  0.8214  0.8214  0.7896
  0.2843  0.0623  0.2552  0.2446  0.2230  0.1012  0.1035  0.2115  0.1148  0.1846
  0.1846  0.1416  0.1416  0.1461  0.1701  0.1611  0.1586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225756.53794599
  -V(xc)+E(xc)   XCENC  =     -1063.27709251
  PAW double counting   =     36094.68832092   -33455.75383782
  entropy T*S    EENTRO =        -0.02240496
  eigenvalues    EBANDS =     -1932.65855044
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37268464 eV

  energy without entropy =     -481.35027968  energy(sigma->0) =     -481.36521632


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




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


    POTLOK:  VPU time    0.71: CPU time    0.72
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  635.51: CPU time  640.18
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.95: CPU time    6.00
    MIXING:  VPU time    0.08: CPU time    0.08
    ------------------------------------------
      LOOP:  VPU time  642.32: CPU time  647.05

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.2522207E-03  (-0.4062239E-05)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1767648 magnetization 

 Broyden mixing:
  rms(total) = 0.19117E-02    rms(broyden)= 0.19117E-02
  rms(prec ) = 0.24717E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  5.4276  3.1353  2.3678  1.7399  1.1878  1.1567  1.1567  0.8956  0.8168  0.8168
  0.2850  0.0623  0.2509  0.2509  0.2223  0.2223  0.1012  0.1035  0.1997  0.1925
  0.1148  0.1775  0.1729  0.1602  0.1416  0.1416  0.1461  0.1526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225757.53593238
  -V(xc)+E(xc)   XCENC  =     -1063.27810250
  PAW double counting   =     36095.06297593   -33456.13956517
  entropy T*S    EENTRO =        -0.02243764
  eigenvalues    EBANDS =     -1931.64870126
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37293686 eV

  energy without entropy =     -481.35049922  energy(sigma->0) =     -481.36545765


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




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


    POTLOK:  VPU time    0.71: CPU time    0.72
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  489.62: CPU time  493.14
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.14: CPU time    5.17
    MIXING:  VPU time    0.07: CPU time    0.07
    ------------------------------------------
      LOOP:  VPU time  495.61: CPU time  499.16

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.7875649E-04  (-0.1246248E-05)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1769165 magnetization 

 Broyden mixing:
  rms(total) = 0.97415E-03    rms(broyden)= 0.97414E-03
  rms(prec ) = 0.14195E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  5.4968  3.2880  2.3759  1.9724  1.2815  1.2815  0.9529  0.9529  0.8049  0.8049
  0.6090  0.2834  0.0623  0.2632  0.2429  0.2322  0.2154  0.1012  0.1035  0.1148
  0.1949  0.1785  0.1785  0.1693  0.1600  0.1416  0.1416  0.1460  0.1513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225757.91056426
  -V(xc)+E(xc)   XCENC  =     -1063.27832401
  PAW double counting   =     36095.22268239   -33456.30164621
  entropy T*S    EENTRO =        -0.02241622
  eigenvalues    EBANDS =     -1931.27157345
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37301562 eV

  energy without entropy =     -481.35059940  energy(sigma->0) =     -481.36554355


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




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


    POTLOK:  VPU time    0.65: CPU time    0.65
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  520.17: CPU time  523.94
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.15: CPU time    5.19
    MIXING:  VPU time    0.08: CPU time    0.08
    ------------------------------------------
      LOOP:  VPU time  526.12: CPU time  529.93

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.1517335E-03  (-0.1455316E-05)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1769198 magnetization 

 Broyden mixing:
  rms(total) = 0.13822E-02    rms(broyden)= 0.13822E-02
  rms(prec ) = 0.17642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8254
  5.7287  3.7901  2.3787  2.3787  1.3714  1.3714  0.9872  0.9872  0.8467  0.8128
  0.8128  0.2839  0.0623  0.2613  0.2434  0.2293  0.2293  0.2116  0.1012  0.1035
  0.1148  0.1935  0.1778  0.1778  0.1661  0.1603  0.1416  0.1416  0.1461  0.1493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225758.46565252
  -V(xc)+E(xc)   XCENC  =     -1063.27813670
  PAW double counting   =     36095.45214249   -33456.52931069
  entropy T*S    EENTRO =        -0.02239736
  eigenvalues    EBANDS =     -1930.71863872
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37316735 eV

  energy without entropy =     -481.35077000  energy(sigma->0) =     -481.36570157


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




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


    POTLOK:  VPU time    0.67: CPU time    0.67
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  585.48: CPU time  589.66
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.92: CPU time    5.96
    MIXING:  VPU time    0.09: CPU time    0.10
    ------------------------------------------
      LOOP:  VPU time  592.22: CPU time  596.46

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.1229708E-03  (-0.2341925E-05)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1768445 magnetization 

 Broyden mixing:
  rms(total) = 0.63325E-03    rms(broyden)= 0.63324E-03
  rms(prec ) = 0.84643E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8216
  5.8267  3.9271  2.4497  2.3779  1.3863  1.3863  0.9913  0.9913  0.8410  0.8183
  0.8183  0.3639  0.0623  0.2833  0.2723  0.2521  0.2352  0.2212  0.1012  0.1035
  0.2020  0.1148  0.1834  0.1834  0.1713  0.1659  0.1602  0.1416  0.1416  0.1460
  0.1489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225759.14225127
  -V(xc)+E(xc)   XCENC  =     -1063.27782569
  PAW double counting   =     36095.65206053   -33456.72441705
  entropy T*S    EENTRO =        -0.02244272
  eigenvalues    EBANDS =     -1930.04724026
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37329032 eV

  energy without entropy =     -481.35084760  energy(sigma->0) =     -481.36580942


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




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


    POTLOK:  VPU time    0.70: CPU time    0.71
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  445.79: CPU time  449.04
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.14: CPU time    5.18
    MIXING:  VPU time    0.08: CPU time    0.08
    ------------------------------------------
      LOOP:  VPU time  451.78: CPU time  455.08

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.7148981E-04  (-0.3379272E-06)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1768250 magnetization 

 Broyden mixing:
  rms(total) = 0.60871E-03    rms(broyden)= 0.60870E-03
  rms(prec ) = 0.78357E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8589
  6.1713  4.2874  2.6478  2.3799  1.3991  1.3991  1.1840  1.0059  1.0059  0.9014
  0.7990  0.7990  0.2837  0.0623  0.2662  0.2515  0.2391  0.2270  0.2169  0.1012
  0.1035  0.1148  0.1982  0.1863  0.1792  0.1735  0.1640  0.1602  0.1416  0.1416
  0.1460  0.1486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225759.35003395
  -V(xc)+E(xc)   XCENC  =     -1063.27772760
  PAW double counting   =     36095.66148939   -33456.73157492
  entropy T*S    EENTRO =        -0.02245046
  eigenvalues    EBANDS =     -1929.84189042
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37336181 eV

  energy without entropy =     -481.35091136  energy(sigma->0) =     -481.36587833


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




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


    POTLOK:  VPU time    0.67: CPU time    0.67
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  454.41: CPU time  457.50
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.10: CPU time    5.13
    MIXING:  VPU time    0.09: CPU time    0.09
    ------------------------------------------
      LOOP:  VPU time  460.34: CPU time  463.46

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.1850041E-03  (-0.7008092E-06)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1768878 magnetization 

 Broyden mixing:
  rms(total) = 0.50341E-03    rms(broyden)= 0.50340E-03
  rms(prec ) = 0.62378E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8553
  6.2933  4.4300  2.6622  2.4133  1.4928  1.3290  1.3290  1.0131  1.0131  0.8633
  0.8062  0.8062  0.0623  0.2835  0.2749  0.2749  0.2544  0.2380  0.2255  0.1012
  0.1035  0.2094  0.1148  0.1913  0.1815  0.1787  0.1747  0.1654  0.1603  0.1416
  0.1416  0.1460  0.1489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225759.78534067
  -V(xc)+E(xc)   XCENC  =     -1063.27750364
  PAW double counting   =     36095.60957635   -33456.67420926
  entropy T*S    EENTRO =        -0.02244942
  eigenvalues    EBANDS =     -1929.41244633
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37354682 eV

  energy without entropy =     -481.35109740  energy(sigma->0) =     -481.36606368


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




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


    POTLOK:  VPU time    0.64: CPU time    0.65
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  429.98: CPU time  433.05
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.14: CPU time    5.17
    MIXING:  VPU time    0.11: CPU time    0.11
    ------------------------------------------
      LOOP:  VPU time  435.95: CPU time  439.06

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.5354181E-04  (-0.2437154E-06)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1769511 magnetization 

 Broyden mixing:
  rms(total) = 0.31986E-03    rms(broyden)= 0.31985E-03
  rms(prec ) = 0.41026E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8944
  6.6410  4.7956  2.7785  2.4976  1.8435  1.3620  1.3620  1.0183  1.0183  0.8946
  0.8946  0.7923  0.7923  0.0623  0.2837  0.2742  0.2545  0.2436  0.2286  0.2224
  0.1012  0.1035  0.2042  0.1148  0.1925  0.1801  0.1801  0.1720  0.1645  0.1602
  0.1416  0.1416  0.1460  0.1488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225759.88910105
  -V(xc)+E(xc)   XCENC  =     -1063.27746596
  PAW double counting   =     36095.56003303   -33456.62326194
  entropy T*S    EENTRO =        -0.02245570
  eigenvalues    EBANDS =     -1929.31017489
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37360036 eV

  energy without entropy =     -481.35114466  energy(sigma->0) =     -481.36611513


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




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


    POTLOK:  VPU time    0.65: CPU time    0.65
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  484.53: CPU time  487.94
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.19: CPU time    5.23
    MIXING:  VPU time    0.10: CPU time    0.10
    ------------------------------------------
      LOOP:  VPU time  490.60: CPU time  494.14

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.1210418E-03  (-0.8043685E-06)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1770152 magnetization 

 Broyden mixing:
  rms(total) = 0.39745E-03    rms(broyden)= 0.39745E-03
  rms(prec ) = 0.47543E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9079
  6.9720  5.1011  2.8544  2.5998  1.9791  1.3916  1.3916  1.0080  1.0080  0.9919
  0.9435  0.7967  0.7967  0.0623  0.2834  0.2616  0.2565  0.2565  0.2417  0.2270
  0.1012  0.1035  0.2139  0.1148  0.1957  0.1897  0.1802  0.1802  0.1724  0.1638
  0.1602  0.1416  0.1416  0.1460  0.1487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225760.07192405
  -V(xc)+E(xc)   XCENC  =     -1063.27728379
  PAW double counting   =     36095.45464850   -33456.51653867
  entropy T*S    EENTRO =        -0.02244892
  eigenvalues    EBANDS =     -1929.12900062
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37372140 eV

  energy without entropy =     -481.35127248  energy(sigma->0) =     -481.36623843


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




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


    POTLOK:  VPU time    0.73: CPU time    0.74
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  455.35: CPU time  455.54
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.13: CPU time    5.13
    MIXING:  VPU time    0.11: CPU time    0.11
    ------------------------------------------
      LOOP:  VPU time  461.39: CPU time  461.58

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.3854624E-04  (-0.2222535E-06)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1770274 magnetization 

 Broyden mixing:
  rms(total) = 0.17062E-03    rms(broyden)= 0.17061E-03
  rms(prec ) = 0.20940E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9345
  7.4748  5.3889  3.0121  2.6409  2.0921  1.4004  1.4004  1.1902  0.9889  0.9889
  0.8395  0.8067  0.8067  0.6908  0.0623  0.2842  0.2789  0.2582  0.2453  0.2328
  0.2224  0.1012  0.1035  0.2095  0.1148  0.1944  0.1873  0.1769  0.1769  0.1687
  0.1647  0.1602  0.1416  0.1416  0.1460  0.1488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225760.12469906
  -V(xc)+E(xc)   XCENC  =     -1063.27723282
  PAW double counting   =     36095.41125883   -33456.47289828
  entropy T*S    EENTRO =        -0.02244962
  eigenvalues    EBANDS =     -1929.07656514
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37375995 eV

  energy without entropy =     -481.35131033  energy(sigma->0) =     -481.36627674


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




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


    POTLOK:  VPU time    0.66: CPU time    0.66
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  443.73: CPU time  443.92
    DOS   :  VPU time   -0.00: CPU time   -0.00
    CHARGE:  VPU time    5.91: CPU time    5.91
    MIXING:  VPU time    0.13: CPU time    0.13
    ------------------------------------------
      LOOP:  VPU time  450.50: CPU time  450.69

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.3172929E-04  (-0.2364794E-06)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1769970 magnetization 

 Broyden mixing:
  rms(total) = 0.20455E-03    rms(broyden)= 0.20455E-03
  rms(prec ) = 0.23892E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9609
  8.1194  5.6461  3.0790  2.7857  2.1402  1.5751  1.3433  1.3433  1.0014  1.0014
  0.8909  0.8909  0.7961  0.7961  0.0623  0.2840  0.2753  0.2585  0.2441  0.2441
  0.1012  0.1035  0.2292  0.2213  0.1148  0.2066  0.1934  0.1416  0.1416  0.1460
  0.1488  0.1836  0.1787  0.1746  0.1601  0.1644  0.1671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225760.14833338
  -V(xc)+E(xc)   XCENC  =     -1063.27721424
  PAW double counting   =     36095.39260233   -33456.45513677
  entropy T*S    EENTRO =        -0.02244975
  eigenvalues    EBANDS =     -1929.05208601
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37379168 eV

  energy without entropy =     -481.35134193  energy(sigma->0) =     -481.36630843


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




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


    POTLOK:  VPU time    0.71: CPU time    0.71
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  434.96: CPU time  435.14
    DOS   :  VPU time   -0.00: CPU time   -0.00
    CHARGE:  VPU time    5.95: CPU time    5.95
    MIXING:  VPU time    0.14: CPU time    0.14
    ------------------------------------------
      LOOP:  VPU time  441.82: CPU time  442.01

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.1903595E-04  (-0.1462763E-06)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1769568 magnetization 

 Broyden mixing:
  rms(total) = 0.81364E-04    rms(broyden)= 0.81358E-04
  rms(prec ) = 0.10148E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9677
  8.4731  5.7229  3.2253  2.7511  2.1884  1.5880  1.3560  1.3560  1.0139  1.0139
  0.9083  0.9083  0.7889  0.7889  0.5576  0.0623  0.2830  0.2825  0.2605  0.2489
  0.1012  0.1035  0.2359  0.2272  0.1148  0.2170  0.2027  0.1909  0.1416  0.1416
  0.1460  0.1488  0.1831  0.1782  0.1745  0.1601  0.1646  0.1646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225760.15536849
  -V(xc)+E(xc)   XCENC  =     -1063.27723057
  PAW double counting   =     36095.37508394   -33456.43836604
  entropy T*S    EENTRO =        -0.02245286
  eigenvalues    EBANDS =     -1929.04430283
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37381071 eV

  energy without entropy =     -481.35135785  energy(sigma->0) =     -481.36632643


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




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


    POTLOK:  VPU time    0.70: CPU time    0.70
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  418.73: CPU time  418.88
    DOS   :  VPU time    0.00: CPU time   -0.00
    ------------------------------------------
      LOOP:  VPU time  419.50: CPU time  419.66

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.7174931E-05  (-0.8058096E-07)
 number of electron  613.9999875 magnetization 
 augmentation part   238.1769568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.54329552
  -1/2 Hartree   DENC   =   -225760.15600906
  -V(xc)+E(xc)   XCENC  =     -1063.27726167
  PAW double counting   =     36095.37961337   -33456.44346252
  entropy T*S    EENTRO =        -0.02245195
  eigenvalues    EBANDS =     -1929.04307220
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37381789 eV

  energy without entropy =     -481.35136593  energy(sigma->0) =     -481.36633390


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




 average (electrostatic) potential at core
  the test charge radii are     1.1806  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.2416       2 -55.2691       3 -55.2570       4 -55.3375       5 -55.1888
       6 -55.3519       7 -55.4606       8 -55.5126       9 -55.4741      10 -55.5479
      11 -55.5217      12 -55.5305      13 -54.9014      14 -54.8736      15 -54.9012
      16 -54.8372      17 -54.8694      18 -54.8293      19 -54.8294      20 -54.8695
      21 -54.8371      22 -54.9011      23 -54.8736      24 -54.9011      25 -55.5306
      26 -55.5217      27 -55.5480      28 -55.4739      29 -55.5126      30 -55.4606
      31 -55.3522      32 -55.1888      33 -55.3376      34 -55.2570      35 -55.2691
      36 -55.2415      37 -55.5287      38 -55.5446      39 -55.4223      40 -55.4620
      41 -55.5376      42 -55.5295      43 -55.4619      44 -55.4223      45 -55.5444
      46 -55.5287      47 -55.5295      48 -55.5376      49 -55.1444      50 -55.1430
      51 -55.1532      52 -55.1793      53 -55.1615      54 -55.1219      55 -55.5356
      56 -55.5010      57 -55.5011      58 -55.5355      59 -55.4981      60 -55.4981
      61 -55.1796      62 -55.1529      63 -55.1430      64 -55.1442      65 -55.1219
      66 -55.1613      67 -56.8745      68 -56.8760      69 -77.2537      70 -77.2579



 E-fermi :  -0.1194     XC(G=0):  -6.1260     alpha+bet : -5.6070
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3810      2.00000
      2     -22.3684      2.00000
      3     -10.5220      2.00000
      4     -10.5199      2.00000
      5      -7.5974      2.00000
      6      -7.4861      2.00000
      7      -7.1789      2.00000
      8      -6.8558      2.00000
      9      -6.8362      2.00000
     10      -6.7239      2.00000
     11      -6.7184      2.00000
     12      -6.4577      2.00000
     13      -6.3361      2.00000
     14      -6.0147      2.00000
     15      -5.9598      2.00000
     16      -5.9466      2.00000
     17      -5.6735      2.00000
     18      -5.6719      2.00000
     19      -5.6102      2.00000
     20      -5.5922      2.00000
     21      -5.5852      2.00000
     22      -5.5841      2.00000
     23      -5.5635      2.00000
     24      -5.5614      2.00000
     25      -5.5526      2.00000
     26      -5.5432      2.00000
     27      -5.5256      2.00000
     28      -5.5078      2.00000
     29      -5.4840      2.00000
     30      -5.4631      2.00000
     31      -5.4571      2.00000
     32      -5.4419      2.00000
     33      -5.4221      2.00000
     34      -5.3046      2.00000
     35      -5.2980      2.00000
     36      -5.2902      2.00000
     37      -5.2674      2.00000
     38      -5.2644      2.00000
     39      -5.2256      2.00000
     40      -5.2221      2.00000
     41      -5.2117      2.00000
     42      -5.1880      2.00000
     43      -5.1641      2.00000
     44      -5.1443      2.00000
     45      -5.1164      2.00000
     46      -5.1024      2.00000
     47      -5.0605      2.00000
     48      -5.0574      2.00000
     49      -5.0503      2.00000
     50      -5.0311      2.00000
     51      -4.9853      2.00000
     52      -4.9786      2.00000
     53      -4.9151      2.00000
     54      -4.8993      2.00000
     55      -4.8695      2.00000
     56      -4.8665      2.00000
     57      -4.8610      2.00000
     58      -4.8565      2.00000
     59      -4.8288      2.00000
     60      -4.8239      2.00000
     61      -4.8230      2.00000
     62      -4.8178      2.00000
     63      -4.8002      2.00000
     64      -4.7868      2.00000
     65      -4.7805      2.00000
     66      -4.7651      2.00000
     67      -4.7454      2.00000
     68      -4.7236      2.00000
     69      -4.7030      2.00000
     70      -4.6765      2.00000
     71      -4.6507      2.00000
     72      -4.6382      2.00000
     73      -4.6352      2.00000
     74      -4.6214      2.00000
     75      -4.5785      2.00000
     76      -4.5658      2.00000
     77      -4.5567      2.00000
     78      -4.5090      2.00000
     79      -4.5088      2.00000
     80      -4.4742      2.00000
     81      -4.4719      2.00000
     82      -4.3408      2.00000
     83      -4.3344      2.00000
     84      -4.3075      2.00000
     85      -4.2891      2.00000
     86      -4.2458      2.00000
     87      -4.2351      2.00000
     88      -4.2124      2.00000
     89      -4.1803      2.00000
     90      -4.1676      2.00000
     91      -4.1474      2.00000
     92      -4.1285      2.00000
     93      -4.1272      2.00000
     94      -4.0835      2.00000
     95      -4.0124      2.00000
     96      -4.0107      2.00000
     97      -3.9286      2.00000
     98      -3.9158      2.00000
     99      -3.9074      2.00000
    100      -3.8752      2.00000
    101      -3.8362      2.00000
    102      -3.7991      2.00000
    103      -3.7521      2.00000
    104      -3.7475      2.00000
    105      -3.7152      2.00000
    106      -3.6860      2.00000
    107      -3.6525      2.00000
    108      -3.6338      2.00000
    109      -3.5831      2.00000
    110      -3.5775      2.00000
    111      -3.5696      2.00000
    112      -3.5588      2.00000
    113      -3.5541      2.00000
    114      -3.5431      2.00000
    115      -3.5262      2.00000
    116      -3.4886      2.00000
    117      -3.4797      2.00000
    118      -3.4724      2.00000
    119      -3.4627      2.00000
    120      -3.4330      2.00000
    121      -3.3932      2.00000
    122      -3.3781      2.00000
    123      -3.3598      2.00000
    124      -3.3373      2.00000
    125      -3.3249      2.00000
    126      -3.3198      2.00000
    127      -3.3087      2.00000
    128      -3.2729      2.00000
    129      -3.2714      2.00000
    130      -3.2470      2.00000
    131      -3.2447      2.00000
    132      -3.2227      2.00000
    133      -3.1930      2.00000
    134      -3.1790      2.00000
    135      -3.1170      2.00000
    136      -3.1075      2.00000
    137      -3.0918      2.00000
    138      -3.0813      2.00000
    139      -3.0780      2.00000
    140      -3.0746      2.00000
    141      -3.0719      2.00000
    142      -3.0436      2.00000
    143      -3.0318      2.00000
    144      -3.0056      2.00000
    145      -3.0027      2.00000
    146      -2.9552      2.00000
    147      -2.9449      2.00000
    148      -2.9378      2.00000
    149      -2.9268      2.00000
    150      -2.9158      2.00000
    151      -2.9053      2.00000
    152      -2.8841      2.00000
    153      -2.8806      2.00000
    154      -2.8460      2.00000
    155      -2.8459      2.00000
    156      -2.8308      2.00000
    157      -2.8237      2.00000
    158      -2.8092      2.00000
    159      -2.8028      2.00000
    160      -2.7718      2.00000
    161      -2.7571      2.00000
    162      -2.7321      2.00000
    163      -2.6681      2.00000
    164      -2.6664      2.00000
    165      -2.6514      2.00000
    166      -2.6407      2.00000
    167      -2.6398      2.00000
    168      -2.6332      2.00000
    169      -2.6193      2.00000
    170      -2.5877      2.00000
    171      -2.5792      2.00000
    172      -2.5523      2.00000
    173      -2.5348      2.00000
    174      -2.5209      2.00000
    175      -2.5126      2.00000
    176      -2.5073      2.00000
    177      -2.4910      2.00000
    178      -2.4680      2.00000
    179      -2.4428      2.00000
    180      -2.4421      2.00000
    181      -2.4320      2.00000
    182      -2.4274      2.00000
    183      -2.4178      2.00000
    184      -2.3866      2.00000
    185      -2.3712      2.00000
    186      -2.3558      2.00000
    187      -2.3451      2.00000
    188      -2.3318      2.00000
    189      -2.2924      2.00000
    190      -2.2478      2.00000
    191      -2.2445      2.00000
    192      -2.2283      2.00000
    193      -2.2177      2.00000
    194      -2.2166      2.00000
    195      -2.2097      2.00000
    196      -2.1881      2.00000
    197      -2.1555      2.00000
    198      -2.1435      2.00000
    199      -2.1272      2.00000
    200      -2.1191      2.00000
    201      -2.0840      2.00000
    202      -2.0470      2.00000
    203      -2.0462      2.00000
    204      -2.0060      2.00000
    205      -1.9887      2.00000
    206      -1.9614      2.00000
    207      -1.9488      2.00000
    208      -1.9255      2.00000
    209      -1.9182      2.00000
    210      -1.8977      2.00000
    211      -1.8416      2.00000
    212      -1.8370      2.00000
    213      -1.8195      2.00000
    214      -1.7960      2.00000
    215      -1.7737      2.00000
    216      -1.7724      2.00000
    217      -1.7461      2.00000
    218      -1.7388      2.00000
    219      -1.6837      2.00000
    220      -1.6805      2.00000
    221      -1.6770      2.00000
    222      -1.6607      2.00000
    223      -1.6274      2.00000
    224      -1.6174      2.00000
    225      -1.5930      2.00000
    226      -1.5795      2.00000
    227      -1.5727      2.00000
    228      -1.5268      2.00000
    229      -1.5252      2.00000
    230      -1.5098      2.00000
    231      -1.5024      2.00000
    232      -1.4793      2.00000
    233      -1.4296      2.00000
    234      -1.4168      2.00000
    235      -1.3550      2.00000
    236      -1.3378      2.00000
    237      -1.3216      2.00000
    238      -1.2995      2.00000
    239      -1.2928      2.00000
    240      -1.2584      2.00000
    241      -1.2386      2.00000
    242      -1.2338      2.00000
    243      -1.2292      2.00000
    244      -1.2255      2.00000
    245      -1.2002      2.00000
    246      -1.1822      2.00000
    247      -1.1776      2.00000
    248      -1.1599      2.00000
    249      -1.1551      2.00000
    250      -1.1529      2.00000
    251      -1.1359      2.00000
    252      -1.0549      2.00000
    253      -1.0510      2.00000
    254      -1.0377      2.00000
    255      -0.9853      2.00000
    256      -0.9690      2.00000
    257      -0.9528      2.00000
    258      -0.9205      2.00000
    259      -0.9056      2.00000
    260      -0.8974      2.00000
    261      -0.8686      2.00000
    262      -0.8637      2.00000
    263      -0.8617      2.00000
    264      -0.8496      2.00000
    265      -0.8417      2.00000
    266      -0.8248      2.00001
    267      -0.7982      2.00002
    268      -0.7866      2.00003
    269      -0.7495      2.00008
    270      -0.7061      2.00027
    271      -0.6867      2.00045
    272      -0.6825      2.00051
    273      -0.6688      2.00072
    274      -0.6589      2.00092
    275      -0.5994      2.00359
    276      -0.5910      2.00427
    277      -0.5843      2.00489
    278      -0.5728      2.00616
    279      -0.5589      2.00803
    280      -0.5575      2.00825
    281      -0.5452      2.01031
    282      -0.5335      2.01265
    283      -0.5125      2.01785
    284      -0.4858      2.02649
    285      -0.4716      2.03198
    286      -0.4542      2.03940
    287      -0.4397      2.04602
    288      -0.4320      2.04959
    289      -0.4205      2.05484
    290      -0.4111      2.05892
    291      -0.3996      2.06349
    292      -0.3910      2.06639
    293      -0.3850      2.06807
    294      -0.3745      2.07019
    295      -0.3682      2.07081
    296      -0.3588      2.07067
    297      -0.3330      2.06159
    298      -0.3143      2.04449
    299      -0.2701      1.95408
    300      -0.2650      1.93851
    301      -0.2460      1.86816
    302      -0.2358      1.82337
    303      -0.2237      1.76316
    304      -0.1838      1.51472
    305      -0.1644      1.36997
    306      -0.1536      1.28426
    307      -0.1341      1.12357
    308      -0.1314      1.10121
    309      -0.1074      0.89840
    310      -0.1032      0.86273
    311      -0.0898      0.75187
    312      -0.0610      0.52774
    313      -0.0470      0.42901
    314      -0.0339      0.34418
    315      -0.0245      0.28845
    316      -0.0089      0.20446
    317       0.0168      0.09378
    318       0.0257      0.06293
    319       0.0306      0.04746
    320       0.0372      0.02873
    321       0.0572     -0.01685
    322       0.0718     -0.03999
    323       0.0792     -0.04885
    324       0.0807     -0.05046
    325       0.1116     -0.06928
    326       0.1125     -0.06949
    327       0.1435     -0.06871
    328       0.1528     -0.06617
    329       0.1806     -0.05530
    330       0.1885     -0.05171
    331       0.2128     -0.04052
    332       0.2261     -0.03471
    333       0.2532     -0.02424
    334       0.2564     -0.02316
    335       0.2713     -0.01851
    336       0.2922     -0.01318
    337       0.2940     -0.01278
    338       0.3020     -0.01113
    339       0.3083     -0.00995
    340       0.3465     -0.00479
    341       0.3751     -0.00261
    342       0.3829     -0.00220
    343       0.3857     -0.00206
    344       0.4061     -0.00128
    345       0.4081     -0.00122
    346       0.4367     -0.00060
    347       0.4417     -0.00053
    348       0.4464     -0.00047
    349       0.4535     -0.00039
    350       0.4735     -0.00023
    351       0.4821     -0.00018
    352       0.4826     -0.00018
    353       0.4879     -0.00015
    354       0.4928     -0.00013
    355       0.5293     -0.00004
    356       0.5470     -0.00003
    357       0.5635     -0.00002
    358       0.5994     -0.00000
    359       0.7095     -0.00000
    360       0.7431     -0.00000
    361       0.7470     -0.00000
    362       0.8064     -0.00000
    363       0.9272     -0.00000
    364       1.1720     -0.00000
    365       1.2395     -0.00000
    366       1.4525     -0.00000
    367       1.5786     -0.00000
    368       1.5962     -0.00000

 k-point   2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3810      2.00000
      2     -22.3684      2.00000
      3     -10.5218      2.00000
      4     -10.5200      2.00000
      5      -7.5594      2.00000
      6      -7.4969      2.00000
      7      -7.1219      2.00000
      8      -6.9231      2.00000
      9      -6.8283      2.00000
     10      -6.7727      2.00000
     11      -6.7240      2.00000
     12      -6.7186      2.00000
     13      -6.0058      2.00000
     14      -5.9436      2.00000
     15      -5.9108      2.00000
     16      -5.8984      2.00000
     17      -5.7576      2.00000
     18      -5.6773      2.00000
     19      -5.6268      2.00000
     20      -5.6219      2.00000
     21      -5.6127      2.00000
     22      -5.6024      2.00000
     23      -5.5699      2.00000
     24      -5.5562      2.00000
     25      -5.5517      2.00000
     26      -5.5366      2.00000
     27      -5.5289      2.00000
     28      -5.5117      2.00000
     29      -5.4753      2.00000
     30      -5.4732      2.00000
     31      -5.4300      2.00000
     32      -5.4244      2.00000
     33      -5.3843      2.00000
     34      -5.3465      2.00000
     35      -5.3448      2.00000
     36      -5.3027      2.00000
     37      -5.2738      2.00000
     38      -5.2600      2.00000
     39      -5.2332      2.00000
     40      -5.2285      2.00000
     41      -5.2119      2.00000
     42      -5.2085      2.00000
     43      -5.2045      2.00000
     44      -5.1300      2.00000
     45      -5.1109      2.00000
     46      -5.0925      2.00000
     47      -5.0752      2.00000
     48      -5.0728      2.00000
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    271      -0.6931      2.00038
    272      -0.6760      2.00060
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    274      -0.6670      2.00075
    275      -0.6597      2.00090
    276      -0.6346      2.00164
    277      -0.6172      2.00244
    278      -0.6041      2.00324
    279      -0.5618      2.00761
    280      -0.5474      2.00993
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    282      -0.5341      2.01254
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    288      -0.4289      2.05101
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    293      -0.3587      2.07066
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    304      -0.2141      1.71032
    305      -0.2050      1.65566
    306      -0.1936      1.58212
    307      -0.1719      1.42762
    308      -0.1625      1.35539
    309      -0.1355      1.13508
    310      -0.1242      1.03984
    311      -0.1232      1.03169
    312      -0.1072      0.89623
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    315      -0.0621      0.53611
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    327       0.1367     -0.07002
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    329       0.1488     -0.06735
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    254      -1.1036      2.00000
    255      -1.0873      2.00000
    256      -1.0609      2.00000
    257      -1.0352      2.00000
    258      -1.0279      2.00000
    259      -1.0080      2.00000
    260      -0.9963      2.00000
    261      -0.9764      2.00000
    262      -0.9721      2.00000
    263      -0.9454      2.00000
    264      -0.9318      2.00000
    265      -0.9213      2.00000
    266      -0.8854      2.00000
    267      -0.8552      2.00000
    268      -0.8343      2.00001
    269      -0.8182      2.00001
    270      -0.8110      2.00001
    271      -0.8008      2.00002
    272      -0.7818      2.00003
    273      -0.7512      2.00007
    274      -0.7386      2.00011
    275      -0.7322      2.00013
    276      -0.7289      2.00014
    277      -0.6980      2.00034
    278      -0.6841      2.00048
    279      -0.6669      2.00075
    280      -0.6443      2.00131
    281      -0.6248      2.00205
    282      -0.6085      2.00295
    283      -0.5931      2.00409
    284      -0.5798      2.00536
    285      -0.5392      2.01148
    286      -0.5053      2.01997
    287      -0.4697      2.03275
    288      -0.4575      2.03797
    289      -0.4268      2.05199
    290      -0.4210      2.05460
    291      -0.3969      2.06446
    292      -0.3609      2.07082
    293      -0.3364      2.06366
    294      -0.3204      2.05120
    295      -0.2850      1.99371
    296      -0.2720      1.95990
    297      -0.2566      1.90961
    298      -0.2164      1.72310
    299      -0.2119      1.69711
    300      -0.1932      1.57937
    301      -0.1776      1.46962
    302      -0.1774      1.46862
    303      -0.1557      1.30106
    304      -0.1462      1.22415
    305      -0.1211      1.01426
    306      -0.1157      0.96795
    307      -0.1042      0.87096
    308      -0.0713      0.60546
    309      -0.0519      0.46297
    310      -0.0455      0.41887
    311      -0.0113      0.21686
    312       0.0083      0.12670
    313       0.0212      0.07792
    314       0.0469      0.00462
    315       0.0520     -0.00664
    316       0.0789     -0.04846
    317       0.0991     -0.06452
    318       0.1250     -0.07091
    319       0.1324     -0.07057
    320       0.1355     -0.07019
    321       0.1438     -0.06866
    322       0.1523     -0.06633
    323       0.1649     -0.06188
    324       0.1905     -0.05077
    325       0.1962     -0.04814
    326       0.2051     -0.04406
    327       0.2256     -0.03492
    328       0.2396     -0.02923
    329       0.2470     -0.02646
    330       0.2587     -0.02238
    331       0.3167     -0.00854
    332       0.3225     -0.00767
    333       0.3344     -0.00610
    334       0.3483     -0.00462
    335       0.3732     -0.00272
    336       0.3819     -0.00225
    337       0.3907     -0.00184
    338       0.4233     -0.00085
    339       0.4358     -0.00062
    340       0.4542     -0.00038
    341       0.4573     -0.00035
    342       0.4726     -0.00023
    343       0.5067     -0.00009
    344       0.5188     -0.00006
    345       0.5369     -0.00004
    346       0.5696     -0.00001
    347       0.5785     -0.00001
    348       0.6093     -0.00000
    349       0.6325     -0.00000
    350       0.6836     -0.00000
    351       0.7055     -0.00000
    352       0.7231     -0.00000
    353       0.7436     -0.00000
    354       0.7832     -0.00000
    355       0.8161     -0.00000
    356       0.8923     -0.00000
    357       1.0069     -0.00000
    358       1.1042     -0.00000
    359       1.2167     -0.00000
    360       1.2966     -0.00000
    361       1.3786     -0.00000
    362       1.5286     -0.00000
    363       1.7694     -0.00000
    364       1.8010     -0.00000
    365       1.8314     -0.00000
    366       1.8919     -0.00000
    367       1.9314     -0.00000
    368       2.0462     -0.00000

 k-point   4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -22.3810      2.00000
      2     -22.3684      2.00000
      3     -10.5174      2.00000
      4     -10.5158      2.00000
      5      -7.4852      2.00000
      6      -7.4637      2.00000
      7      -6.9320      2.00000
      8      -6.8533      2.00000
      9      -6.8244      2.00000
     10      -6.7640      2.00000
     11      -6.6950      2.00000
     12      -6.5542      2.00000
     13      -6.1500      2.00000
     14      -5.9601      2.00000
     15      -5.8567      2.00000
     16      -5.7889      2.00000
     17      -5.7243      2.00000
     18      -5.6942      2.00000
     19      -5.6822      2.00000
     20      -5.6634      2.00000
     21      -5.6603      2.00000
     22      -5.6480      2.00000
     23      -5.5847      2.00000
     24      -5.5750      2.00000
     25      -5.5607      2.00000
     26      -5.5182      2.00000
     27      -5.4998      2.00000
     28      -5.4581      2.00000
     29      -5.4048      2.00000
     30      -5.3993      2.00000
     31      -5.3720      2.00000
     32      -5.3654      2.00000
     33      -5.3350      2.00000
     34      -5.3252      2.00000
     35      -5.2891      2.00000
     36      -5.2814      2.00000
     37      -5.2555      2.00000
     38      -5.2481      2.00000
     39      -5.2088      2.00000
     40      -5.1908      2.00000
     41      -5.1757      2.00000
     42      -5.1445      2.00000
     43      -5.1385      2.00000
     44      -5.1081      2.00000
     45      -5.0870      2.00000
     46      -5.0660      2.00000
     47      -5.0529      2.00000
     48      -5.0165      2.00000
     49      -4.9970      2.00000
     50      -4.9836      2.00000
     51      -4.9573      2.00000
     52      -4.9370      2.00000
     53      -4.9277      2.00000
     54      -4.9189      2.00000
     55      -4.8816      2.00000
     56      -4.8709      2.00000
     57      -4.8343      2.00000
     58      -4.8199      2.00000
     59      -4.8094      2.00000
     60      -4.7947      2.00000
     61      -4.7707      2.00000
     62      -4.7659      2.00000
     63      -4.7276      2.00000
     64      -4.7027      2.00000
     65      -4.6950      2.00000
     66      -4.6727      2.00000
     67      -4.6375      2.00000
     68      -4.6292      2.00000
     69      -4.6045      2.00000
     70      -4.5872      2.00000
     71      -4.5645      2.00000
     72      -4.5513      2.00000
     73      -4.5385      2.00000
     74      -4.4969      2.00000
     75      -4.4702      2.00000
     76      -4.4596      2.00000
     77      -4.4154      2.00000
     78      -4.3949      2.00000
     79      -4.3610      2.00000
     80      -4.3498      2.00000
     81      -4.3328      2.00000
     82      -4.3060      2.00000
     83      -4.2751      2.00000
     84      -4.2589      2.00000
     85      -4.2525      2.00000
     86      -4.2322      2.00000
     87      -4.1991      2.00000
     88      -4.1758      2.00000
     89      -4.1396      2.00000
     90      -4.1187      2.00000
     91      -4.1156      2.00000
     92      -4.1040      2.00000
     93      -4.0720      2.00000
     94      -4.0530      2.00000
     95      -4.0220      2.00000
     96      -4.0038      2.00000
     97      -4.0018      2.00000
     98      -3.9788      2.00000
     99      -3.9697      2.00000
    100      -3.9297      2.00000
    101      -3.9240      2.00000
    102      -3.9104      2.00000
    103      -3.8704      2.00000
    104      -3.8318      2.00000
    105      -3.8130      2.00000
    106      -3.7913      2.00000
    107      -3.7767      2.00000
    108      -3.7601      2.00000
    109      -3.7374      2.00000
    110      -3.7171      2.00000
    111      -3.7018      2.00000
    112      -3.6631      2.00000
    113      -3.6364      2.00000
    114      -3.6206      2.00000
    115      -3.5994      2.00000
    116      -3.5933      2.00000
    117      -3.5671      2.00000
    118      -3.5439      2.00000
    119      -3.5354      2.00000
    120      -3.4977      2.00000
    121      -3.4635      2.00000
    122      -3.4482      2.00000
    123      -3.4394      2.00000
    124      -3.4220      2.00000
    125      -3.4026      2.00000
    126      -3.3705      2.00000
    127      -3.3558      2.00000
    128      -3.3414      2.00000
    129      -3.3235      2.00000
    130      -3.2965      2.00000
    131      -3.2899      2.00000
    132      -3.2811      2.00000
    133      -3.2590      2.00000
    134      -3.2477      2.00000
    135      -3.2374      2.00000
    136      -3.2226      2.00000
    137      -3.2055      2.00000
    138      -3.1861      2.00000
    139      -3.1670      2.00000
    140      -3.1552      2.00000
    141      -3.1394      2.00000
    142      -3.1269      2.00000
    143      -3.1023      2.00000
    144      -3.0768      2.00000
    145      -3.0630      2.00000
    146      -3.0505      2.00000
    147      -3.0200      2.00000
    148      -3.0042      2.00000
    149      -2.9889      2.00000
    150      -2.9673      2.00000
    151      -2.9573      2.00000
    152      -2.9375      2.00000
    153      -2.9151      2.00000
    154      -2.9069      2.00000
    155      -2.8761      2.00000
    156      -2.8598      2.00000
    157      -2.8318      2.00000
    158      -2.8209      2.00000
    159      -2.8005      2.00000
    160      -2.7729      2.00000
    161      -2.7606      2.00000
    162      -2.7544      2.00000
    163      -2.7451      2.00000
    164      -2.7327      2.00000
    165      -2.7230      2.00000
    166      -2.7206      2.00000
    167      -2.6982      2.00000
    168      -2.6814      2.00000
    169      -2.6673      2.00000
    170      -2.6592      2.00000
    171      -2.6420      2.00000
    172      -2.6279      2.00000
    173      -2.6143      2.00000
    174      -2.5920      2.00000
    175      -2.5743      2.00000
    176      -2.5648      2.00000
    177      -2.5449      2.00000
    178      -2.5309      2.00000
    179      -2.5085      2.00000
    180      -2.4963      2.00000
    181      -2.4743      2.00000
    182      -2.4641      2.00000
    183      -2.4560      2.00000
    184      -2.4230      2.00000
    185      -2.4097      2.00000
    186      -2.3858      2.00000
    187      -2.3544      2.00000
    188      -2.3440      2.00000
    189      -2.3176      2.00000
    190      -2.3063      2.00000
    191      -2.2885      2.00000
    192      -2.2739      2.00000
    193      -2.2540      2.00000
    194      -2.2328      2.00000
    195      -2.2208      2.00000
    196      -2.2116      2.00000
    197      -2.1957      2.00000
    198      -2.1846      2.00000
    199      -2.1591      2.00000
    200      -2.1325      2.00000
    201      -2.0893      2.00000
    202      -2.0720      2.00000
    203      -2.0515      2.00000
    204      -2.0225      2.00000
    205      -2.0119      2.00000
    206      -2.0014      2.00000
    207      -1.9945      2.00000
    208      -1.9705      2.00000
    209      -1.9188      2.00000
    210      -1.9144      2.00000
    211      -1.8981      2.00000
    212      -1.8828      2.00000
    213      -1.8601      2.00000
    214      -1.8509      2.00000
    215      -1.8411      2.00000
    216      -1.8218      2.00000
    217      -1.8199      2.00000
    218      -1.7913      2.00000
    219      -1.7548      2.00000
    220      -1.7475      2.00000
    221      -1.7306      2.00000
    222      -1.7224      2.00000
    223      -1.7014      2.00000
    224      -1.6861      2.00000
    225      -1.6739      2.00000
    226      -1.6617      2.00000
    227      -1.6192      2.00000
    228      -1.6139      2.00000
    229      -1.5994      2.00000
    230      -1.5837      2.00000
    231      -1.5567      2.00000
    232      -1.5492      2.00000
    233      -1.5341      2.00000
    234      -1.4951      2.00000
    235      -1.4832      2.00000
    236      -1.4647      2.00000
    237      -1.4491      2.00000
    238      -1.4429      2.00000
    239      -1.4273      2.00000
    240      -1.3840      2.00000
    241      -1.3505      2.00000
    242      -1.3476      2.00000
    243      -1.3310      2.00000
    244      -1.3244      2.00000
    245      -1.3013      2.00000
    246      -1.2795      2.00000
    247      -1.2420      2.00000
    248      -1.2349      2.00000
    249      -1.2078      2.00000
    250      -1.1974      2.00000
    251      -1.1907      2.00000
    252      -1.1640      2.00000
    253      -1.1536      2.00000
    254      -1.1205      2.00000
    255      -1.0962      2.00000
    256      -1.0736      2.00000
    257      -1.0613      2.00000
    258      -1.0479      2.00000
    259      -1.0312      2.00000
    260      -0.9997      2.00000
    261      -0.9850      2.00000
    262      -0.9727      2.00000
    263      -0.9412      2.00000
    264      -0.9320      2.00000
    265      -0.9252      2.00000
    266      -0.9060      2.00000
    267      -0.8999      2.00000
    268      -0.8788      2.00000
    269      -0.8533      2.00000
    270      -0.8442      2.00000
    271      -0.8242      2.00001
    272      -0.8123      2.00001
    273      -0.7643      2.00005
    274      -0.7550      2.00007
    275      -0.7344      2.00012
    276      -0.7192      2.00019
    277      -0.7070      2.00026
    278      -0.6911      2.00040
    279      -0.6662      2.00077
    280      -0.6475      2.00121
    281      -0.6229      2.00214
    282      -0.5979      2.00370
    283      -0.5945      2.00397
    284      -0.5715      2.00631
    285      -0.5670      2.00689
    286      -0.5481      2.00980
    287      -0.5162      2.01686
    288      -0.4947      2.02334
    289      -0.4808      2.02833
    290      -0.4705      2.03243
    291      -0.4596      2.03701
    292      -0.4148      2.05733
    293      -0.3831      2.06855
    294      -0.3650      2.07091
    295      -0.3590      2.07068
    296      -0.3531      2.06984
    297      -0.3231      2.05385
    298      -0.2917      2.00814
    299      -0.2673      1.94558
    300      -0.2477      1.87523
    301      -0.2236      1.76252
    302      -0.2058      1.66041
    303      -0.1956      1.59579
    304      -0.1783      1.47528
    305      -0.1734      1.43875
    306      -0.1304      1.09267
    307      -0.1047      0.87587
    308      -0.0992      0.82978
    309      -0.0764      0.64459
    310      -0.0544      0.48027
    311      -0.0466      0.42644
    312      -0.0074      0.19728
    313       0.0025      0.15152
    314       0.0138      0.10512
    315       0.0273      0.05764
    316       0.0311      0.04604
    317       0.0597     -0.02134
    318       0.0737     -0.04233
    319       0.1288     -0.07083
    320       0.1362     -0.07009
    321       0.1524     -0.06630
    322       0.1599     -0.06378
    323       0.1741     -0.05815
    324       0.1910     -0.05056
    325       0.2022     -0.04539
    326       0.2243     -0.03549
    327       0.2324     -0.03210
    328       0.2536     -0.02410
    329       0.2644     -0.02057
    330       0.2874     -0.01430
    331       0.3184     -0.00828
    332       0.3217     -0.00778
    333       0.3369     -0.00581
    334       0.3543     -0.00408
    335       0.3634     -0.00337
    336       0.3976     -0.00157
    337       0.4138     -0.00107
    338       0.4168     -0.00099
    339       0.4339     -0.00065
    340       0.4416     -0.00053
    341       0.4727     -0.00023
    342       0.4855     -0.00016
    343       0.4932     -0.00013
    344       0.5227     -0.00005
    345       0.5776     -0.00001
    346       0.6024     -0.00000
    347       0.6128     -0.00000
    348       0.6345     -0.00000
    349       0.6515     -0.00000
    350       0.6821     -0.00000
    351       0.6900     -0.00000
    352       0.7654     -0.00000
    353       0.7849     -0.00000
    354       0.7886     -0.00000
    355       0.8115     -0.00000
    356       0.9024     -0.00000
    357       1.0288     -0.00000
    358       1.1168     -0.00000
    359       1.2501     -0.00000
    360       1.3492     -0.00000
    361       1.4458     -0.00000
    362       1.5246     -0.00000
    363       1.6756     -0.00000
    364       1.7378     -0.00000
    365       1.8642     -0.00000
    366       1.8870     -0.00000
    367       1.9767     -0.00000
    368       2.1034     -0.00000

 k-point   5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -22.3810      2.00000
      2     -22.3684      2.00000
      3     -10.5174      2.00000
      4     -10.5158      2.00000
      5      -7.4854      2.00000
      6      -7.4635      2.00000
      7      -6.9332      2.00000
      8      -6.8571      2.00000
      9      -6.8206      2.00000
     10      -6.7635      2.00000
     11      -6.6920      2.00000
     12      -6.5564      2.00000
     13      -6.1499      2.00000
     14      -5.9601      2.00000
     15      -5.8570      2.00000
     16      -5.7902      2.00000
     17      -5.7254      2.00000
     18      -5.6960      2.00000
     19      -5.6809      2.00000
     20      -5.6660      2.00000
     21      -5.6548      2.00000
     22      -5.6506      2.00000
     23      -5.5861      2.00000
     24      -5.5737      2.00000
     25      -5.5573      2.00000
     26      -5.5204      2.00000
     27      -5.4966      2.00000
     28      -5.4584      2.00000
     29      -5.4060      2.00000
     30      -5.3909      2.00000
     31      -5.3747      2.00000
     32      -5.3547      2.00000
     33      -5.3482      2.00000
     34      -5.3270      2.00000
     35      -5.2944      2.00000
     36      -5.2807      2.00000
     37      -5.2688      2.00000
     38      -5.2372      2.00000
     39      -5.2064      2.00000
     40      -5.1930      2.00000
     41      -5.1751      2.00000
     42      -5.1423      2.00000
     43      -5.1210      2.00000
     44      -5.0955      2.00000
     45      -5.0864      2.00000
     46      -5.0829      2.00000
     47      -5.0630      2.00000
     48      -5.0043      2.00000
     49      -4.9992      2.00000
     50      -4.9906      2.00000
     51      -4.9808      2.00000
     52      -4.9419      2.00000
     53      -4.9283      2.00000
     54      -4.9078      2.00000
     55      -4.8718      2.00000
     56      -4.8700      2.00000
     57      -4.8406      2.00000
     58      -4.8280      2.00000
     59      -4.8117      2.00000
     60      -4.7895      2.00000
     61      -4.7733      2.00000
     62      -4.7458      2.00000
     63      -4.7293      2.00000
     64      -4.7014      2.00000
     65      -4.6843      2.00000
     66      -4.6757      2.00000
     67      -4.6605      2.00000
     68      -4.6233      2.00000
     69      -4.6044      2.00000
     70      -4.5925      2.00000
     71      -4.5678      2.00000
     72      -4.5507      2.00000
     73      -4.5072      2.00000
     74      -4.5016      2.00000
     75      -4.4694      2.00000
     76      -4.4526      2.00000
     77      -4.4081      2.00000
     78      -4.3965      2.00000
     79      -4.3778      2.00000
     80      -4.3495      2.00000
     81      -4.3324      2.00000
     82      -4.2984      2.00000
     83      -4.2876      2.00000
     84      -4.2594      2.00000
     85      -4.2417      2.00000
     86      -4.2315      2.00000
     87      -4.2148      2.00000
     88      -4.1725      2.00000
     89      -4.1381      2.00000
     90      -4.1325      2.00000
     91      -4.1145      2.00000
     92      -4.1100      2.00000
     93      -4.0721      2.00000
     94      -4.0440      2.00000
     95      -4.0313      2.00000
     96      -4.0141      2.00000
     97      -4.0000      2.00000
     98      -3.9724      2.00000
     99      -3.9591      2.00000
    100      -3.9352      2.00000
    101      -3.9273      2.00000
    102      -3.9098      2.00000
    103      -3.8507      2.00000
    104      -3.8308      2.00000
    105      -3.8262      2.00000
    106      -3.7883      2.00000
    107      -3.7789      2.00000
    108      -3.7647      2.00000
    109      -3.7186      2.00000
    110      -3.7089      2.00000
    111      -3.6866      2.00000
    112      -3.6623      2.00000
    113      -3.6366      2.00000
    114      -3.6329      2.00000
    115      -3.6232      2.00000
    116      -3.5906      2.00000
    117      -3.5777      2.00000
    118      -3.5418      2.00000
    119      -3.5209      2.00000
    120      -3.5023      2.00000
    121      -3.4596      2.00000
    122      -3.4502      2.00000
    123      -3.4301      2.00000
    124      -3.4183      2.00000
    125      -3.4020      2.00000
    126      -3.3723      2.00000
    127      -3.3671      2.00000
    128      -3.3371      2.00000
    129      -3.3294      2.00000
    130      -3.3233      2.00000
    131      -3.2925      2.00000
    132      -3.2865      2.00000
    133      -3.2606      2.00000
    134      -3.2386      2.00000
    135      -3.2333      2.00000
    136      -3.2206      2.00000
    137      -3.1976      2.00000
    138      -3.1882      2.00000
    139      -3.1637      2.00000
    140      -3.1522      2.00000
    141      -3.1469      2.00000
    142      -3.1023      2.00000
    143      -3.0994      2.00000
    144      -3.0739      2.00000
    145      -3.0664      2.00000
    146      -3.0510      2.00000
    147      -3.0218      2.00000
    148      -3.0065      2.00000
    149      -3.0005      2.00000
    150      -2.9682      2.00000
    151      -2.9566      2.00000
    152      -2.9414      2.00000
    153      -2.9122      2.00000
    154      -2.8968      2.00000
    155      -2.8700      2.00000
    156      -2.8514      2.00000
    157      -2.8349      2.00000
    158      -2.8152      2.00000
    159      -2.8082      2.00000
    160      -2.7777      2.00000
    161      -2.7652      2.00000
    162      -2.7545      2.00000
    163      -2.7526      2.00000
    164      -2.7350      2.00000
    165      -2.7192      2.00000
    166      -2.7066      2.00000
    167      -2.6968      2.00000
    168      -2.6933      2.00000
    169      -2.6654      2.00000
    170      -2.6611      2.00000
    171      -2.6492      2.00000
    172      -2.6296      2.00000
    173      -2.6194      2.00000
    174      -2.5988      2.00000
    175      -2.5677      2.00000
    176      -2.5607      2.00000
    177      -2.5502      2.00000
    178      -2.5222      2.00000
    179      -2.5180      2.00000
    180      -2.4926      2.00000
    181      -2.4807      2.00000
    182      -2.4672      2.00000
    183      -2.4425      2.00000
    184      -2.4095      2.00000
    185      -2.3925      2.00000
    186      -2.3837      2.00000
    187      -2.3585      2.00000
    188      -2.3447      2.00000
    189      -2.3366      2.00000
    190      -2.3186      2.00000
    191      -2.2863      2.00000
    192      -2.2587      2.00000
    193      -2.2493      2.00000
    194      -2.2425      2.00000
    195      -2.2227      2.00000
    196      -2.2128      2.00000
    197      -2.1956      2.00000
    198      -2.1812      2.00000
    199      -2.1542      2.00000
    200      -2.1340      2.00000
    201      -2.0822      2.00000
    202      -2.0719      2.00000
    203      -2.0614      2.00000
    204      -2.0266      2.00000
    205      -2.0148      2.00000
    206      -2.0086      2.00000
    207      -1.9827      2.00000
    208      -1.9553      2.00000
    209      -1.9255      2.00000
    210      -1.9144      2.00000
    211      -1.9045      2.00000
    212      -1.8830      2.00000
    213      -1.8688      2.00000
    214      -1.8650      2.00000
    215      -1.8398      2.00000
    216      -1.8311      2.00000
    217      -1.8076      2.00000
    218      -1.7815      2.00000
    219      -1.7670      2.00000
    220      -1.7373      2.00000
    221      -1.7298      2.00000
    222      -1.7172      2.00000
    223      -1.6932      2.00000
    224      -1.6798      2.00000
    225      -1.6647      2.00000
    226      -1.6509      2.00000
    227      -1.6438      2.00000
    228      -1.6237      2.00000
    229      -1.6115      2.00000
    230      -1.5807      2.00000
    231      -1.5659      2.00000
    232      -1.5353      2.00000
    233      -1.5278      2.00000
    234      -1.5058      2.00000
    235      -1.4860      2.00000
    236      -1.4835      2.00000
    237      -1.4609      2.00000
    238      -1.4159      2.00000
    239      -1.4069      2.00000
    240      -1.3948      2.00000
    241      -1.3648      2.00000
    242      -1.3485      2.00000
    243      -1.3214      2.00000
    244      -1.3087      2.00000
    245      -1.2926      2.00000
    246      -1.2726      2.00000
    247      -1.2517      2.00000
    248      -1.2303      2.00000
    249      -1.2091      2.00000
    250      -1.2080      2.00000
    251      -1.1845      2.00000
    252      -1.1746      2.00000
    253      -1.1376      2.00000
    254      -1.1281      2.00000
    255      -1.0853      2.00000
    256      -1.0686      2.00000
    257      -1.0588      2.00000
    258      -1.0494      2.00000
    259      -1.0364      2.00000
    260      -1.0079      2.00000
    261      -0.9786      2.00000
    262      -0.9674      2.00000
    263      -0.9465      2.00000
    264      -0.9371      2.00000
    265      -0.9163      2.00000
    266      -0.9118      2.00000
    267      -0.9024      2.00000
    268      -0.8787      2.00000
    269      -0.8601      2.00000
    270      -0.8440      2.00000
    271      -0.8165      2.00001
    272      -0.8050      2.00001
    273      -0.7831      2.00003
    274      -0.7603      2.00006
    275      -0.7333      2.00013
    276      -0.7246      2.00016
    277      -0.7070      2.00026
    278      -0.6810      2.00053
    279      -0.6645      2.00080
    280      -0.6436      2.00133
    281      -0.6232      2.00213
    282      -0.6104      2.00283
    283      -0.6027      2.00334
    284      -0.5679      2.00677
    285      -0.5585      2.00810
    286      -0.5365      2.01201
    287      -0.5216      2.01543
    288      -0.5055      2.01989
    289      -0.4789      2.02909
    290      -0.4727      2.03150
    291      -0.4517      2.04051
    292      -0.4185      2.05572
    293      -0.4109      2.05902
    294      -0.3778      2.06966
    295      -0.3553      2.07023
    296      -0.3373      2.06414
    297      -0.3015      2.02627
    298      -0.2880      2.00035
    299      -0.2737      1.96466
    300      -0.2340      1.81467
    301      -0.2192      1.73878
    302      -0.2072      1.66912
    303      -0.1842      1.51775
    304      -0.1724      1.43128
    305      -0.1512      1.26498
    306      -0.1372      1.14960
    307      -0.1242      1.04025
    308      -0.1176      0.98452
    309      -0.1003      0.83909
    310      -0.0580      0.50642
    311      -0.0268      0.30146
    312      -0.0160      0.24133
    313       0.0071      0.13175
    314       0.0157      0.09769
    315       0.0197      0.08332
    316       0.0322      0.04290
    317       0.0484      0.00109
    318       0.0972     -0.06352
    319       0.1120     -0.06938
    320       0.1474     -0.06774
    321       0.1510     -0.06672
    322       0.1717     -0.05916
    323       0.1825     -0.05442
    324       0.1857     -0.05300
    325       0.2021     -0.04542
    326       0.2072     -0.04305
    327       0.2346     -0.03118
    328       0.2565     -0.02310
    329       0.2754     -0.01737
    330       0.2902     -0.01363
    331       0.3084     -0.00994
    332       0.3226     -0.00766
    333       0.3272     -0.00701
    334       0.3451     -0.00493
    335       0.3677     -0.00307
    336       0.3845     -0.00212
    337       0.4079     -0.00123
    338       0.4128     -0.00109
    339       0.4385     -0.00058
    340       0.4485     -0.00045
    341       0.4583     -0.00034
    342       0.4905     -0.00014
    343       0.5005     -0.00011
    344       0.5166     -0.00007
    345       0.5800     -0.00001
    346       0.6037     -0.00000
    347       0.6158     -0.00000
    348       0.6424     -0.00000
    349       0.6538     -0.00000
    350       0.6772     -0.00000
    351       0.7071     -0.00000
    352       0.7657     -0.00000
    353       0.7880     -0.00000
    354       0.8129     -0.00000
    355       0.8348     -0.00000
    356       0.8931     -0.00000
    357       0.9905     -0.00000
    358       1.1089     -0.00000
    359       1.3002     -0.00000
    360       1.3257     -0.00000
    361       1.4090     -0.00000
    362       1.5772     -0.00000
    363       1.6293     -0.00000
    364       1.7526     -0.00000
    365       1.8256     -0.00000
    366       1.8575     -0.00000
    367       2.0285     -0.00000
    368       2.1307     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 -9.615  -0.009   0.002  -0.000  -0.001   0.175   0.001  -0.000
 -0.009  -9.573   0.000  -0.002   0.001   0.001   0.167   0.000
  0.002   0.000  -9.567   0.018   0.020  -0.000   0.000   0.166
 -0.000  -0.002   0.018  -9.600   0.018   0.000   0.000  -0.003
 -0.001   0.001   0.020   0.018  -9.637   0.000  -0.000  -0.003
  0.175   0.001  -0.000   0.000   0.000   0.319  -0.000   0.000
  0.001   0.167   0.000   0.000  -0.000  -0.000   0.321  -0.000
 -0.000   0.000   0.166  -0.003  -0.003   0.000  -0.000   0.321
  0.000   0.000  -0.003   0.172  -0.003  -0.000  -0.000   0.000
  0.000  -0.000  -0.003  -0.003   0.178  -0.000   0.000   0.001
  0.001   0.000  -0.011  -0.004   0.007  -0.000  -0.000   0.001
 -0.000  -0.000   0.001   0.000  -0.001   0.000   0.000  -0.000
 -0.002  -0.003   0.000  -0.000   0.000   0.001   0.001  -0.000
 -0.000  -0.000  -0.003  -0.001  -0.001   0.000   0.000   0.001
 -0.000  -0.000   0.001  -0.004  -0.002   0.000   0.000  -0.000
  0.001   0.003  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.003   0.000   0.001  -0.000  -0.000  -0.001
  0.000   0.000  -0.001   0.005   0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.619  -0.050   0.001   0.001  -0.003   0.195   0.062  -0.000   0.000   0.003   0.002   0.002  -0.012  -0.002  -0.001   0.001
 -0.050   1.590  -0.001  -0.002   0.001   0.064   0.159  -0.002   0.001  -0.002  -0.003   0.000   0.003  -0.002  -0.001   0.001
  0.001  -0.001   1.641   0.045   0.032  -0.000  -0.002   0.149  -0.058  -0.005   0.002  -0.030  -0.000   0.038   0.015   0.000
  0.001  -0.002   0.045   1.604   0.041   0.000   0.001  -0.057   0.207  -0.040   0.009  -0.019  -0.001   0.002  -0.025  -0.000
 -0.003   0.001   0.032   0.041   1.538   0.003  -0.002  -0.005  -0.040   0.274   0.002   0.021   0.003  -0.021  -0.008  -0.000
  0.195   0.064  -0.000   0.000   0.003   0.201  -0.002  -0.001   0.000  -0.001   0.001  -0.000   0.006   0.000  -0.001  -0.000
  0.062   0.159  -0.002   0.001  -0.002  -0.002   0.151   0.000   0.000  -0.001   0.003  -0.000   0.047  -0.001   0.000  -0.001
 -0.000  -0.002   0.149  -0.057  -0.005  -0.001   0.000   0.177   0.001  -0.008  -0.105   0.024   0.001   0.064  -0.007  -0.000
  0.000   0.001  -0.058   0.207  -0.040   0.000   0.000   0.001   0.172  -0.004  -0.016   0.002  -0.000   0.003   0.024  -0.000
  0.003  -0.002  -0.005  -0.040   0.274  -0.001  -0.001  -0.008  -0.004   0.200   0.040  -0.006  -0.000  -0.008   0.007  -0.000
  0.002  -0.003   0.002   0.009   0.002   0.001   0.003  -0.105  -0.016   0.040   1.254  -0.297  -0.004   0.052  -0.009   0.000
  0.002   0.000  -0.030  -0.019   0.021  -0.000  -0.000   0.024   0.002  -0.006  -0.297   0.085   0.001  -0.032  -0.003  -0.000
 -0.012   0.003  -0.000  -0.001   0.003   0.006   0.047   0.001  -0.000  -0.000  -0.004   0.001   0.200   0.001   0.001  -0.006
 -0.002  -0.002   0.038   0.002  -0.021   0.000  -0.001   0.064   0.003  -0.008   0.052  -0.032   0.001   0.152  -0.002  -0.000
 -0.001  -0.001   0.015  -0.025  -0.008  -0.001   0.000  -0.007   0.024   0.007  -0.009  -0.003   0.001  -0.002   0.220  -0.000
  0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.006  -0.000  -0.000   0.000
 -0.000   0.000  -0.002   0.002  -0.001  -0.000   0.000  -0.002   0.000  -0.000  -0.001   0.001  -0.000  -0.004   0.000   0.000
 -0.000  -0.000  -0.001  -0.001   0.002   0.000  -0.000   0.000  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.006   0.000


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




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


    CHARGE:  VPU time    5.18: CPU time    5.18
    FORLOC:  VPU time    0.19: CPU time    0.19
    FORNL :  VPU time  260.57: CPU time  260.65
    STRESS:  VPU time  788.65: CPU time  788.89
    FORCOR:  VPU time    0.81: CPU time    0.81
    FORHAR:  VPU time    0.37: CPU time    0.37
    MIXING:  VPU time    0.15: CPU time    0.15


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.373818 eV

  energy  without entropy=     -481.351366  energy(sigma->0) =     -481.366334


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z   1982.58   1982.58   1982.58
  Ewald   211458.09 212263.97-241923.75     -0.47      1.71    266.74
  Hartree 221540.70 222206.14-217986.52     -1.03      0.77    203.12
  E(xc)    -2904.93  -2905.72  -2915.29      0.04      0.01      0.45
  Local  -440789.37-442296.57 452027.28      1.99     -2.29   -480.34
  n-local  -1937.32  -1931.41  -2005.14      0.34      0.16     13.58
  augment   2937.25   2943.46   2987.93     -0.34     -0.10     -6.92
  Kinetic   7707.88   7737.75   7832.13     -0.49     -0.23      3.71
  -------------------------------------------------------------------------------------
  Total       -5.12      0.19     -0.79      0.04      0.04      0.32
  in kB       -3.39      0.13     -0.52      0.02      0.02      0.21
  external pressure =       -1.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2421.32
      direct lattice vectors                 reciprocal lattice vectors
    13.178800017  0.000000000  0.000000000     0.075879443  0.000000000  0.000000000
     0.000000000  8.070400000  0.000000000     0.000000000  0.123909596  0.000000000
     0.000000000  0.000000000 22.765700003     0.000000000  0.000000000  0.043925730

  length of vectors
    13.178800017  8.070400000 22.765700003     0.075879443  0.123909596  0.043925730


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.168E+02 -.386E+01 0.164E+04   -.172E+02 0.381E+01 -.164E+04   0.414E+00 0.468E-01 0.194E+00   -.483E-03 -.619E-03 -.174E-02
   0.225E+02 0.108E+01 0.159E+04   -.228E+02 -.109E+01 -.159E+04   0.260E+00 0.574E-02 0.442E-01   0.506E-03 0.325E-03 -.121E-02
   0.105E+02 0.648E+01 0.164E+04   -.108E+02 -.645E+01 -.164E+04   0.327E+00 -.327E-01 0.196E+00   0.359E-03 -.119E-05 -.231E-02
   0.256E+02 0.921E+02 0.148E+04   -.258E+02 -.930E+02 -.148E+04   0.143E+00 0.881E+00 -.305E+00   -.272E-03 0.401E-03 -.169E-02
   0.103E+02 -.275E+01 0.168E+04   -.106E+02 0.276E+01 -.168E+04   0.356E+00 -.406E-02 0.305E+00   0.127E-03 0.598E-03 -.160E-02
   0.265E+02 -.925E+02 0.147E+04   -.267E+02 0.934E+02 -.147E+04   0.166E+00 -.895E+00 -.301E+00   0.207E-03 -.697E-03 -.152E-02
   -.145E+01 0.247E+00 -.499E+03   0.131E+01 -.205E+00 0.499E+03   0.139E+00 -.382E-01 0.107E+00   -.302E-03 -.749E-03 0.924E-03
   0.265E+02 0.336E+01 -.517E+03   -.267E+02 -.338E+01 0.517E+03   0.165E+00 0.232E-01 0.705E-01   -.560E-04 -.167E-03 -.546E-03
   -.228E+01 0.789E-01 -.495E+03   0.217E+01 -.891E-01 0.495E+03   0.115E+00 0.136E-01 0.158E+00   0.450E-03 -.349E-03 -.353E-04
   0.252E+02 -.289E+01 -.513E+03   -.253E+02 0.291E+01 0.513E+03   0.180E+00 -.142E-01 0.574E-01   -.114E-02 0.189E-04 0.911E-05
   0.747E+00 -.248E+00 -.483E+03   -.911E+00 0.208E+00 0.483E+03   0.163E+00 0.366E-01 0.983E-01   -.431E-03 0.108E-02 -.113E-03
   0.202E+02 -.483E+00 -.519E+03   -.204E+02 0.490E+00 0.519E+03   0.177E+00 -.696E-02 0.416E-02   -.567E-03 0.149E-03 -.543E-03
   0.559E+02 0.711E+02 -.227E+04   -.578E+02 -.723E+02 0.227E+04   0.190E+01 0.122E+01 0.323E+01   0.769E-03 0.257E-03 0.183E-02
   -.118E+03 0.732E+01 -.231E+04   0.117E+03 -.718E+01 0.231E+04   0.679E+00 -.133E+00 0.278E+01   -.109E-02 0.646E-04 0.103E-02
   0.551E+02 -.713E+02 -.227E+04   -.570E+02 0.725E+02 0.227E+04   0.188E+01 -.120E+01 0.322E+01   0.200E-03 -.847E-03 0.224E-02
   -.123E+03 -.791E+01 -.231E+04   0.122E+03 0.779E+01 0.231E+04   0.825E+00 0.123E+00 0.284E+01   0.135E-03 -.409E-03 0.114E-02
   -.456E+02 -.456E-01 -.230E+04   0.449E+02 0.469E-01 0.230E+04   0.752E+00 0.184E-03 0.269E+01   0.431E-03 0.663E-03 0.205E-02
   -.111E+03 0.556E+00 -.232E+04   0.110E+03 -.560E+00 0.232E+04   0.844E+00 0.497E-02 0.287E+01   -.270E-03 0.325E-03 0.130E-02
   0.111E+03 -.537E+00 0.232E+04   -.110E+03 0.540E+00 -.232E+04   -.844E+00 -.362E-02 -.287E+01   -.715E-03 0.298E-05 -.163E-02
   0.456E+02 0.154E+00 0.230E+04   -.449E+02 -.156E+00 -.230E+04   -.752E+00 0.134E-02 -.269E+01   0.273E-03 -.828E-04 -.150E-02
   0.123E+03 0.791E+01 0.231E+04   -.122E+03 -.779E+01 -.231E+04   -.825E+00 -.121E+00 -.284E+01   0.232E-03 0.625E-03 -.138E-02
   -.551E+02 0.712E+02 0.227E+04   0.570E+02 -.724E+02 -.227E+04   -.188E+01 0.120E+01 -.322E+01   -.420E-03 0.146E-03 -.179E-02
   0.118E+03 -.732E+01 0.231E+04   -.117E+03 0.719E+01 -.231E+04   -.679E+00 0.135E+00 -.278E+01   -.156E-03 -.640E-03 -.146E-02
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   -.202E+02 0.500E+00 0.519E+03   0.204E+02 -.506E+00 -.519E+03   -.177E+00 0.816E-02 -.415E-02   0.421E-03 -.105E-02 -.111E-02
   -.735E+00 0.266E+00 0.483E+03   0.898E+00 -.227E+00 -.483E+03   -.163E+00 -.354E-01 -.983E-01   0.581E-03 0.307E-03 0.472E-04
   -.252E+02 0.290E+01 0.513E+03   0.254E+02 -.291E+01 -.513E+03   -.179E+00 0.156E-01 -.570E-01   -.100E-03 -.202E-03 -.118E-02
   0.229E+01 -.733E-01 0.495E+03   -.218E+01 0.834E-01 -.495E+03   -.115E+00 -.123E-01 -.158E+00   0.937E-03 0.276E-03 -.110E-02
   -.265E+02 -.336E+01 0.517E+03   0.267E+02 0.338E+01 -.517E+03   -.164E+00 -.217E-01 -.706E-01   0.391E-03 0.125E-02 -.104E-02
   0.146E+01 -.261E+00 0.499E+03   -.132E+01 0.220E+00 -.499E+03   -.139E+00 0.397E-01 -.107E+00   0.511E-03 -.594E-03 -.749E-03
   -.265E+02 0.925E+02 -.147E+04   0.267E+02 -.934E+02 0.147E+04   -.166E+00 0.895E+00 0.299E+00   -.620E-04 -.649E-03 0.195E-02
   -.103E+02 0.275E+01 -.168E+04   0.107E+02 -.275E+01 0.168E+04   -.356E+00 0.534E-02 -.305E+00   -.327E-03 0.420E-03 0.589E-03
   -.256E+02 -.922E+02 -.148E+04   0.258E+02 0.930E+02 0.148E+04   -.143E+00 -.879E+00 0.304E+00   -.337E-03 -.696E-03 0.230E-02
   -.105E+02 -.648E+01 -.164E+04   0.108E+02 0.645E+01 0.164E+04   -.327E+00 0.339E-01 -.196E+00   -.674E-04 0.178E-03 0.625E-03
   -.225E+02 -.101E+01 -.159E+04   0.227E+02 0.101E+01 0.159E+04   -.260E+00 -.402E-02 -.439E-01   0.437E-04 0.140E-02 0.135E-02
   -.168E+02 0.388E+01 -.164E+04   0.172E+02 -.384E+01 0.164E+04   -.414E+00 -.455E-01 -.194E+00   -.772E-04 -.583E-03 0.541E-03
   0.308E+02 0.140E+01 0.985E+03   -.310E+02 -.134E+01 -.985E+03   0.145E+00 -.606E-01 0.296E-01   -.176E-03 0.828E-04 -.190E-02
   0.387E+01 0.123E+02 0.958E+03   -.414E+01 -.123E+02 -.958E+03   0.272E+00 -.713E-01 0.128E+00   -.572E-03 -.124E-03 -.142E-02
   0.264E+02 -.510E+00 0.990E+03   -.265E+02 0.520E+00 -.990E+03   0.109E+00 -.110E-01 0.135E+00   0.106E-03 0.299E-03 -.231E-02
   -.789E+01 0.927E+00 0.945E+03   0.783E+01 -.944E+00 -.945E+03   0.640E-01 0.150E-01 -.697E-01   -.848E-03 0.294E-03 -.150E-02
   0.309E+02 -.104E+01 0.985E+03   -.311E+02 0.969E+00 -.985E+03   0.156E+00 0.741E-01 0.737E-01   -.115E-02 -.383E-03 -.125E-02
   0.588E+01 -.134E+02 0.958E+03   -.613E+01 0.133E+02 -.958E+03   0.248E+00 0.623E-01 0.130E+00   0.497E-04 -.159E-03 -.127E-02
   0.791E+01 -.921E+00 -.945E+03   -.785E+01 0.939E+00 0.945E+03   -.640E-01 -.137E-01 0.704E-01   0.123E-03 -.102E-02 0.179E-02
   -.264E+02 0.508E+00 -.990E+03   0.265E+02 -.518E+00 0.990E+03   -.109E+00 0.124E-01 -.135E+00   0.291E-03 -.879E-04 0.661E-03
   -.387E+01 -.123E+02 -.958E+03   0.414E+01 0.122E+02 0.958E+03   -.272E+00 0.725E-01 -.127E+00   -.384E-04 0.341E-03 0.108E-02
   -.308E+02 -.140E+01 -.985E+03   0.310E+02 0.134E+01 0.985E+03   -.145E+00 0.620E-01 -.295E-01   0.988E-03 -.153E-03 0.374E-03
   -.586E+01 0.134E+02 -.957E+03   0.610E+01 -.133E+02 0.958E+03   -.248E+00 -.610E-01 -.129E+00   0.835E-03 0.690E-03 0.842E-03
   -.310E+02 0.105E+01 -.985E+03   0.311E+02 -.979E+00 0.985E+03   -.156E+00 -.729E-01 -.735E-01   -.286E-03 0.235E-03 0.641E-03
   -.150E+03 0.145E+02 0.202E+04   0.150E+03 -.144E+02 -.202E+04   0.322E+00 -.926E-01 -.785E+00   0.674E-04 -.572E-03 -.187E-02
   -.630E+02 0.243E+02 0.199E+04   0.626E+02 -.244E+02 -.199E+04   0.438E+00 0.139E+00 -.894E+00   0.141E-03 0.119E-02 -.181E-02
   -.145E+03 0.557E+00 0.202E+04   0.145E+03 -.574E+00 -.202E+04   0.198E+00 0.158E-01 -.804E+00   -.165E-03 0.380E-03 -.198E-02
   0.589E+02 0.104E+01 0.200E+04   -.594E+02 -.104E+01 -.200E+04   0.531E+00 0.185E-03 0.349E+00   -.732E-04 -.399E-03 -.178E-02
   -.144E+03 -.150E+02 0.202E+04   0.143E+03 0.149E+02 -.202E+04   0.309E+00 0.791E-01 -.780E+00   0.166E-03 0.198E-03 -.136E-02
   -.630E+02 -.257E+02 0.199E+04   0.625E+02 0.258E+02 -.199E+04   0.421E+00 -.141E+00 -.910E+00   -.222E-03 -.761E-03 -.189E-02
   -.657E+01 0.542E+00 0.401E+02   0.661E+01 -.542E+00 -.401E+02   -.369E-01 0.256E-02 -.419E-02   -.111E-03 -.126E-02 -.518E-03
   0.110E+02 -.505E+00 -.357E+02   -.109E+02 0.516E+00 0.357E+02   -.245E-01 -.126E-01 0.347E-01   -.168E-03 0.487E-03 -.529E-03
   -.109E+02 0.493E+00 0.357E+02   0.109E+02 -.506E+00 -.356E+02   0.245E-01 0.137E-01 -.352E-01   0.132E-03 0.120E-02 -.929E-03
   0.658E+01 -.525E+00 -.402E+02   -.662E+01 0.526E+00 0.402E+02   0.368E-01 -.120E-02 0.426E-02   -.182E-04 -.260E-03 -.541E-03
   -.680E+01 -.105E+01 0.457E+02   0.682E+01 0.106E+01 -.457E+02   -.222E-01 -.161E-01 -.198E-03   -.258E-03 0.112E-03 -.429E-03
   0.680E+01 0.104E+01 -.457E+02   -.683E+01 -.105E+01 0.457E+02   0.219E-01 0.168E-01 0.911E-04   0.188E-03 -.230E-03 -.667E-03
   -.589E+02 -.105E+01 -.200E+04   0.594E+02 0.106E+01 0.200E+04   -.530E+00 0.991E-03 -.350E+00   -.221E-03 -.118E-02 0.169E-02
   0.145E+03 -.565E+00 -.202E+04   -.145E+03 0.581E+00 0.202E+04   -.198E+00 -.145E-01 0.804E+00   0.934E-03 0.271E-03 0.183E-02
   0.631E+02 -.243E+02 -.199E+04   -.626E+02 0.244E+02 0.199E+04   -.438E+00 -.138E+00 0.894E+00   -.456E-04 0.383E-03 0.186E-02
   0.150E+03 -.145E+02 -.202E+04   -.150E+03 0.145E+02 0.202E+04   -.322E+00 0.942E-01 0.785E+00   0.417E-04 -.448E-03 0.156E-02
   0.630E+02 0.257E+02 -.199E+04   -.626E+02 -.258E+02 0.199E+04   -.421E+00 0.142E+00 0.910E+00   -.478E-03 0.908E-03 0.144E-02
   0.144E+03 0.150E+02 -.202E+04   -.143E+03 -.149E+02 0.202E+04   -.309E+00 -.779E-01 0.780E+00   0.115E-02 0.205E-03 0.161E-02
   -.103E+03 0.477E+00 -.942E+03   0.111E+03 -.478E+00 0.935E+03   -.751E+01 0.322E-02 0.682E+01   -.394E-03 -.435E-03 0.732E-03
   0.103E+03 -.483E+00 0.941E+03   -.111E+03 0.485E+00 -.935E+03   0.751E+01 -.208E-02 -.682E+01   -.253E-05 -.205E-03 -.479E-03
   0.119E+02 -.102E+00 -.174E+04   -.332E+02 0.139E+00 0.178E+04   0.213E+02 -.372E-01 -.421E+02   -.821E-03 -.413E-03 0.534E-03
   -.121E+02 0.910E-01 0.174E+04   0.334E+02 -.127E+00 -.178E+04   -.213E+02 0.371E-01 0.421E+02   0.283E-03 -.160E-03 -.391E-03
 -----------------------------------------------------------------------------------------------
   0.409E-01 0.104E-02 -.188E-01   0.512E-12 0.202E-12 -.136E-11   -.422E-01 0.409E-01 0.349E-01   -.882E-03 -.880E-03 -.160E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.09939      0.83238      9.00471        -0.001342      0.000744     -0.002927
      9.67622      0.83504      9.00789        -0.001282     -0.000332      0.001399
      3.10079      3.53240      8.99016        -0.001524     -0.002335     -0.002781
      9.69825      3.49856      8.97129        -0.002623      0.003960     -0.005883
      3.09913      6.21540      8.91743         0.001374      0.002382      0.001509
      9.70231      6.24061      8.97648         0.001068     -0.004279     -0.007225
      5.29445      0.84341     12.16606         0.003923      0.002432     -0.003024
     11.89579      0.83471     12.16102         0.007362      0.000305     -0.001599
      5.29474      3.51851     12.15762         0.001943      0.002431     -0.000737
     11.88881      3.52394     12.14499         0.003812     -0.002091      0.001758
      5.29260      6.21529     12.13710        -0.000177     -0.003428     -0.002886
     11.88496      6.21536     12.14996         0.008109      0.000013     -0.000568
      0.88602      0.79545     15.25533         0.001014      0.003283     -0.001180
      7.48744      0.83194     15.20213         0.002638      0.001440      0.005038
      0.88215      3.55918     15.26416         0.001199     -0.003622     -0.001841
      7.49312      3.52660     15.20530         0.000817     -0.001598      0.002515
      0.91307      6.21385     15.19159         0.003020      0.001579     -0.000672
      7.52275      6.21198     15.20765        -0.001805      0.001129     -0.000865
      5.30670      0.83870      7.55811         0.001945     -0.001254      0.000914
     11.91631      0.83660      7.57416        -0.003307     -0.001604     -0.000484
      5.33639      3.52408      7.56039        -0.000848      0.001586     -0.002398
     11.94737      3.49096      7.50159         0.000479      0.002540      0.002306
      5.34206      6.21876      7.56356        -0.002775     -0.001416     -0.004860
     11.94344      6.25457      7.51051         0.000925     -0.002166      0.001595
      0.94455      0.83528     10.61569        -0.007671     -0.000100      0.001198
      7.53693      0.83544     10.62863         0.000051      0.003287      0.002851
      0.94070      3.52670     10.62060        -0.003208      0.002190     -0.000703
      7.53478      3.53221     10.60803        -0.002110     -0.002499      0.000949
      0.93369      6.21592     10.60457        -0.006871     -0.000187      0.002319
      7.53502      6.20728     10.59966        -0.003933     -0.002202      0.003097
      3.12718      0.80957     13.78933        -0.001455      0.004396      0.007618
      9.73032      0.83532     13.84831        -0.000853     -0.002254     -0.001901
      3.13123      3.55159     13.79443         0.002142     -0.003853      0.006315
      9.72868      3.51829     13.77543         0.001964      0.002468      0.002621
      3.15323      6.21537     13.75774         0.001150      0.000256     -0.001242
      9.73011      6.21833     13.76101         0.000878     -0.000910      0.002305
      5.30304      2.18471      9.84554         0.001622     -0.000943      0.001623
     11.88754      2.18505      9.84730        -0.000830      0.002170      0.001410
      5.30323      4.86758      9.83928         0.001649     -0.001691      0.005204
     11.90950      4.87299      9.83349         0.000764     -0.002240     -0.001110
      5.30432      7.55995      9.84461         0.002280      0.001072      0.003884
     11.88835      7.55405      9.84053         0.001088      0.000686      0.000380
      0.92002      2.17757     12.93215        -0.001282      0.002550      0.001950
      7.52619      2.18321     12.92646        -0.001291      0.001798     -0.005435
      0.94204      4.86552     12.91836         0.000141     -0.002297     -0.000270
      7.52644      4.86605     12.92022        -0.001201      0.001158     -0.001959
      0.94113      7.56692     12.92507        -0.001532     -0.000783      0.000803
      7.52517      7.56125     12.92118        -0.001896     -0.001340     -0.004214
      0.88872      2.19393      8.27662        -0.000241     -0.000097      0.001596
      7.47124      2.15811      8.28158        -0.001980     -0.000292      0.007354
      0.93288      4.86472      8.26988        -0.003456     -0.001423     -0.004064
      7.54099      4.87319      8.10190        -0.004126     -0.002086      0.003406
      0.90022      7.55539      8.27903        -0.002887      0.000896     -0.000200
      7.47870      7.58429      8.27290        -0.001181      0.000597      0.002209
      3.11976      2.18320     11.36213         0.003837      0.000453      0.000912
      9.72378      2.16191     11.39794        -0.001511     -0.001112     -0.000386
      3.10575      4.88859     11.36773         0.001291      0.001312      0.000362
      9.70975      4.86742     11.40355        -0.004007     -0.000317     -0.000748
      3.11570      7.54119     11.34373         0.005347     -0.001404      0.000119
      9.71378      7.57974     11.42191        -0.005671      0.001153     -0.000198
      5.28842      2.17728     14.66393         0.004841      0.002005     -0.002983
     11.89656      2.18583     14.49591         0.004154      0.001465      0.003142
      5.35820      4.89223     14.48408         0.002078      0.000440     -0.007102
     11.94076      4.85652     14.48907         0.001369      0.000267     -0.002304
      5.35083      7.53645     14.49277         0.001198     -0.000608     -0.002028
     11.92911      7.56559     14.48663         0.004141     -0.000953     -0.000390
      3.36803      2.17967     15.31485        -0.012105      0.001089      0.021737
      9.46153      4.87037      7.45071        -0.012182     -0.001287      0.007166
      2.60911      2.18206     16.31975         0.023994     -0.001203     -0.012039
     10.21953      4.86799      6.44622        -0.006446      0.000672     -0.020359
 -----------------------------------------------------------------------------------
    total drift:                               -0.002176      0.041057      0.000106


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


  FORCES: max atom, RMS     0.026872    0.007041
  FORCE total and by dimension    0.058910    0.023994


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


    WAVPRE:  VPU time    0.23: CPU time    0.23
    FEWALD:  VPU time    0.05: CPU time    0.05
    ORTHCH:  VPU time  100.92: CPU time  101.73
     LOOP+:  VPU time39895.33: CPU time39946.77


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


    POTLOK:  VPU time    0.71: CPU time    0.72
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  663.81: CPU time  668.45
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.14: CPU time    5.17
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  669.74: CPU time  674.42

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.4813737E+03  (-0.3749771E-02)
 number of electron  613.9999873 magnetization 
 augmentation part   238.1770589 magnetization 

 Broyden mixing:
  rms(total) = 0.31863E-02    rms(broyden)= 0.31807E-02
  rms(prec ) = 0.33626E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181797.98554909
  -1/2 Hartree   DENC   =   -225759.53185235
  -V(xc)+E(xc)   XCENC  =     -1063.27515316
  PAW double counting   =     36095.38647125   -33456.45107250
  entropy T*S    EENTRO =        -0.02250454
  eigenvalues    EBANDS =     -1929.11066159
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37369319 eV

  energy without entropy =     -481.35118865  energy(sigma->0) =     -481.36619167


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




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


    POTLOK:  VPU time    0.67: CPU time    0.67
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  923.26: CPU time  930.01
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.93: CPU time    5.97
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  929.94: CPU time  936.74

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1600278E-03  (-0.1517820E-03)
 number of electron  613.9999873 magnetization 
 augmentation part   238.1785243 magnetization 

 Broyden mixing:
  rms(total) = 0.60407E-02    rms(broyden)= 0.60403E-02
  rms(prec ) = 0.77040E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2639
  0.2639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181797.98554909
  -1/2 Hartree   DENC   =   -225759.49594759
  -V(xc)+E(xc)   XCENC  =     -1063.27400587
  PAW double counting   =     36095.46733283   -33456.53102007
  entropy T*S    EENTRO =        -0.02245109
  eigenvalues    EBANDS =     -1929.14884114
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37385321 eV

  energy without entropy =     -481.35140212  energy(sigma->0) =     -481.36636952


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




----------------------------------------- Iteration    2(   3)  ---------------------------------------


    POTLOK:  VPU time    0.66: CPU time    0.66
    SETDIJ:  VPU time    0.04: CPU time    0.05
    EDDAV :  VPU time  842.75: CPU time  848.60
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.65: CPU time    5.69
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  849.14: CPU time  855.04

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) : 0.1465320E-04  (-0.1739278E-04)
 number of electron  613.9999873 magnetization 
 augmentation part   238.1778327 magnetization 

 Broyden mixing:
  rms(total) = 0.49690E-02    rms(broyden)= 0.49689E-02
  rms(prec ) = 0.73335E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2797
  0.1146  0.4447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181797.98554909
  -1/2 Hartree   DENC   =   -225759.56610940
  -V(xc)+E(xc)   XCENC  =     -1063.27403779
  PAW double counting   =     36095.49070660   -33456.55430983
  entropy T*S    EENTRO =        -0.02259290
  eigenvalues    EBANDS =     -1929.07857494
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37383856 eV

  energy without entropy =     -481.35124566  energy(sigma->0) =     -481.36630759


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




----------------------------------------- Iteration    2(   4)  ---------------------------------------


    POTLOK:  VPU time    0.68: CPU time    0.68
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  476.24: CPU time  479.64
    DOS   :  VPU time   -0.00: CPU time   -0.00
    ------------------------------------------
      LOOP:  VPU time  476.99: CPU time  480.39

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.4350506E-05  (-0.5986004E-05)
 number of electron  613.9999873 magnetization 
 augmentation part   238.1778327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181797.98554909
  -1/2 Hartree   DENC   =   -225759.56706387
  -V(xc)+E(xc)   XCENC  =     -1063.27392665
  PAW double counting   =     36095.51058503   -33456.57394535
  entropy T*S    EENTRO =        -0.02249527
  eigenvalues    EBANDS =     -1929.07806781
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37383421 eV

  energy without entropy =     -481.35133894  energy(sigma->0) =     -481.36633579


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




 average (electrostatic) potential at core
  the test charge radii are     1.1806  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.2418       2 -55.2694       3 -55.2573       4 -55.3384       5 -55.1887
       6 -55.3526       7 -55.4605       8 -55.5122       9 -55.4744      10 -55.5475
      11 -55.5221      12 -55.5300      13 -54.9014      14 -54.8735      15 -54.9011
      16 -54.8368      17 -54.8684      18 -54.8285      19 -54.8299      20 -54.8700
      21 -54.8382      22 -54.9017      23 -54.8749      24 -54.9019      25 -55.5306
      26 -55.5226      27 -55.5481      28 -55.4749      29 -55.5126      30 -55.4612
      31 -55.3509      32 -55.1876      33 -55.3366      34 -55.2562      35 -55.2681
      36 -55.2405      37 -55.5294      38 -55.5451      39 -55.4231      40 -55.4626
      41 -55.5383      42 -55.5299      43 -55.4619      44 -55.4223      45 -55.5441
      46 -55.5288      47 -55.5291      48 -55.5376      49 -55.1450      50 -55.1435
      51 -55.1537      52 -55.1807      53 -55.1618      54 -55.1224      55 -55.5350
      56 -55.5008      57 -55.5008      58 -55.5351      59 -55.4974      60 -55.4976
      61 -55.1779      62 -55.1523      63 -55.1421      64 -55.1432      65 -55.1210
      66 -55.1601      67 -56.8809      68 -56.8721      69 -77.2678      70 -77.2478



 E-fermi :  -0.1194     XC(G=0):  -6.1241     alpha+bet : -5.6070
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4049      2.00000
      2     -22.3597      2.00000
      3     -10.5230      2.00000
      4     -10.5159      2.00000
      5      -7.5987      2.00000
      6      -7.4873      2.00000
      7      -7.1796      2.00000
      8      -6.8589      2.00000
      9      -6.8373      2.00000
     10      -6.7326      2.00000
     11      -6.7150      2.00000
     12      -6.4582      2.00000
     13      -6.3359      2.00000
     14      -6.0148      2.00000
     15      -5.9599      2.00000
     16      -5.9467      2.00000
     17      -5.6735      2.00000
     18      -5.6716      2.00000
     19      -5.6105      2.00000
     20      -5.5922      2.00000
     21      -5.5853      2.00000
     22      -5.5844      2.00000
     23      -5.5635      2.00000
     24      -5.5614      2.00000
     25      -5.5526      2.00000
     26      -5.5432      2.00000
     27      -5.5257      2.00000
     28      -5.5080      2.00000
     29      -5.4840      2.00000
     30      -5.4632      2.00000
     31      -5.4567      2.00000
     32      -5.4418      2.00000
     33      -5.4222      2.00000
     34      -5.3044      2.00000
     35      -5.2980      2.00000
     36      -5.2903      2.00000
     37      -5.2673      2.00000
     38      -5.2644      2.00000
     39      -5.2258      2.00000
     40      -5.2219      2.00000
     41      -5.2120      2.00000
     42      -5.1881      2.00000
     43      -5.1643      2.00000
     44      -5.1442      2.00000
     45      -5.1164      2.00000
     46      -5.1027      2.00000
     47      -5.0605      2.00000
     48      -5.0574      2.00000
     49      -5.0504      2.00000
     50      -5.0313      2.00000
     51      -4.9854      2.00000
     52      -4.9787      2.00000
     53      -4.9149      2.00000
     54      -4.8991      2.00000
     55      -4.8695      2.00000
     56      -4.8665      2.00000
     57      -4.8610      2.00000
     58      -4.8567      2.00000
     59      -4.8287      2.00000
     60      -4.8235      2.00000
     61      -4.8230      2.00000
     62      -4.8178      2.00000
     63      -4.8001      2.00000
     64      -4.7866      2.00000
     65      -4.7804      2.00000
     66      -4.7649      2.00000
     67      -4.7454      2.00000
     68      -4.7237      2.00000
     69      -4.7032      2.00000
     70      -4.6766      2.00000
     71      -4.6507      2.00000
     72      -4.6383      2.00000
     73      -4.6353      2.00000
     74      -4.6212      2.00000
     75      -4.5783      2.00000
     76      -4.5656      2.00000
     77      -4.5564      2.00000
     78      -4.5090      2.00000
     79      -4.5085      2.00000
     80      -4.4742      2.00000
     81      -4.4720      2.00000
     82      -4.3407      2.00000
     83      -4.3344      2.00000
     84      -4.3072      2.00000
     85      -4.2890      2.00000
     86      -4.2456      2.00000
     87      -4.2350      2.00000
     88      -4.2124      2.00000
     89      -4.1802      2.00000
     90      -4.1676      2.00000
     91      -4.1473      2.00000
     92      -4.1286      2.00000
     93      -4.1272      2.00000
     94      -4.0835      2.00000
     95      -4.0124      2.00000
     96      -4.0107      2.00000
     97      -3.9285      2.00000
     98      -3.9159      2.00000
     99      -3.9073      2.00000
    100      -3.8750      2.00000
    101      -3.8362      2.00000
    102      -3.7991      2.00000
    103      -3.7521      2.00000
    104      -3.7474      2.00000
    105      -3.7154      2.00000
    106      -3.6858      2.00000
    107      -3.6524      2.00000
    108      -3.6338      2.00000
    109      -3.5831      2.00000
    110      -3.5776      2.00000
    111      -3.5697      2.00000
    112      -3.5589      2.00000
    113      -3.5538      2.00000
    114      -3.5428      2.00000
    115      -3.5260      2.00000
    116      -3.4883      2.00000
    117      -3.4795      2.00000
    118      -3.4723      2.00000
    119      -3.4625      2.00000
    120      -3.4331      2.00000
    121      -3.3931      2.00000
    122      -3.3779      2.00000
    123      -3.3599      2.00000
    124      -3.3373      2.00000
    125      -3.3250      2.00000
    126      -3.3198      2.00000
    127      -3.3088      2.00000
    128      -3.2731      2.00000
    129      -3.2716      2.00000
    130      -3.2469      2.00000
    131      -3.2448      2.00000
    132      -3.2227      2.00000
    133      -3.1931      2.00000
    134      -3.1789      2.00000
    135      -3.1171      2.00000
    136      -3.1074      2.00000
    137      -3.0917      2.00000
    138      -3.0812      2.00000
    139      -3.0779      2.00000
    140      -3.0746      2.00000
    141      -3.0720      2.00000
    142      -3.0433      2.00000
    143      -3.0315      2.00000
    144      -3.0054      2.00000
    145      -3.0028      2.00000
    146      -2.9549      2.00000
    147      -2.9447      2.00000
    148      -2.9377      2.00000
    149      -2.9267      2.00000
    150      -2.9159      2.00000
    151      -2.9052      2.00000
    152      -2.8840      2.00000
    153      -2.8806      2.00000
    154      -2.8460      2.00000
    155      -2.8458      2.00000
    156      -2.8310      2.00000
    157      -2.8238      2.00000
    158      -2.8093      2.00000
    159      -2.8031      2.00000
    160      -2.7719      2.00000
    161      -2.7570      2.00000
    162      -2.7320      2.00000
    163      -2.6680      2.00000
    164      -2.6665      2.00000
    165      -2.6513      2.00000
    166      -2.6407      2.00000
    167      -2.6403      2.00000
    168      -2.6330      2.00000
    169      -2.6193      2.00000
    170      -2.5876      2.00000
    171      -2.5791      2.00000
    172      -2.5522      2.00000
    173      -2.5349      2.00000
    174      -2.5208      2.00000
    175      -2.5126      2.00000
    176      -2.5072      2.00000
    177      -2.4910      2.00000
    178      -2.4681      2.00000
    179      -2.4429      2.00000
    180      -2.4419      2.00000
    181      -2.4321      2.00000
    182      -2.4271      2.00000
    183      -2.4174      2.00000
    184      -2.3866      2.00000
    185      -2.3712      2.00000
    186      -2.3555      2.00000
    187      -2.3452      2.00000
    188      -2.3318      2.00000
    189      -2.2925      2.00000
    190      -2.2481      2.00000
    191      -2.2444      2.00000
    192      -2.2281      2.00000
    193      -2.2180      2.00000
    194      -2.2165      2.00000
    195      -2.2096      2.00000
    196      -2.1881      2.00000
    197      -2.1556      2.00000
    198      -2.1434      2.00000
    199      -2.1271      2.00000
    200      -2.1191      2.00000
    201      -2.0840      2.00000
    202      -2.0468      2.00000
    203      -2.0461      2.00000
    204      -2.0061      2.00000
    205      -1.9886      2.00000
    206      -1.9613      2.00000
    207      -1.9488      2.00000
    208      -1.9256      2.00000
    209      -1.9181      2.00000
    210      -1.8976      2.00000
    211      -1.8415      2.00000
    212      -1.8368      2.00000
    213      -1.8193      2.00000
    214      -1.7959      2.00000
    215      -1.7737      2.00000
    216      -1.7724      2.00000
    217      -1.7461      2.00000
    218      -1.7388      2.00000
    219      -1.6837      2.00000
    220      -1.6805      2.00000
    221      -1.6770      2.00000
    222      -1.6607      2.00000
    223      -1.6273      2.00000
    224      -1.6173      2.00000
    225      -1.5930      2.00000
    226      -1.5794      2.00000
    227      -1.5727      2.00000
    228      -1.5268      2.00000
    229      -1.5253      2.00000
    230      -1.5099      2.00000
    231      -1.5024      2.00000
    232      -1.4792      2.00000
    233      -1.4296      2.00000
    234      -1.4166      2.00000
    235      -1.3549      2.00000
    236      -1.3379      2.00000
    237      -1.3214      2.00000
    238      -1.2994      2.00000
    239      -1.2927      2.00000
    240      -1.2585      2.00000
    241      -1.2387      2.00000
    242      -1.2338      2.00000
    243      -1.2292      2.00000
    244      -1.2255      2.00000
    245      -1.2002      2.00000
    246      -1.1822      2.00000
    247      -1.1776      2.00000
    248      -1.1600      2.00000
    249      -1.1550      2.00000
    250      -1.1529      2.00000
    251      -1.1357      2.00000
    252      -1.0550      2.00000
    253      -1.0509      2.00000
    254      -1.0376      2.00000
    255      -0.9852      2.00000
    256      -0.9688      2.00000
    257      -0.9528      2.00000
    258      -0.9205      2.00000
    259      -0.9054      2.00000
    260      -0.8974      2.00000
    261      -0.8685      2.00000
    262      -0.8635      2.00000
    263      -0.8617      2.00000
    264      -0.8495      2.00000
    265      -0.8417      2.00000
    266      -0.8249      2.00001
    267      -0.7983      2.00002
    268      -0.7867      2.00003
    269      -0.7493      2.00008
    270      -0.7063      2.00027
    271      -0.6865      2.00045
    272      -0.6823      2.00051
    273      -0.6688      2.00072
    274      -0.6590      2.00091
    275      -0.5996      2.00356
    276      -0.5909      2.00427
    277      -0.5844      2.00489
    278      -0.5726      2.00618
    279      -0.5589      2.00803
    280      -0.5574      2.00825
    281      -0.5452      2.01032
    282      -0.5335      2.01265
    283      -0.5125      2.01785
    284      -0.4856      2.02655
    285      -0.4716      2.03194
    286      -0.4542      2.03941
    287      -0.4397      2.04600
    288      -0.4320      2.04957
    289      -0.4206      2.05477
    290      -0.4112      2.05890
    291      -0.3996      2.06348
    292      -0.3910      2.06640
    293      -0.3851      2.06806
    294      -0.3744      2.07019
    295      -0.3682      2.07081
    296      -0.3589      2.07068
    297      -0.3330      2.06159
    298      -0.3143      2.04455
    299      -0.2703      1.95476
    300      -0.2650      1.93849
    301      -0.2460      1.86842
    302      -0.2358      1.82335
    303      -0.2237      1.76299
    304      -0.1837      1.51402
    305      -0.1645      1.37110
    306      -0.1537      1.28523
    307      -0.1340      1.12330
    308      -0.1314      1.10074
    309      -0.1074      0.89865
    310      -0.1031      0.86248
    311      -0.0897      0.75148
    312      -0.0612      0.52995
    313      -0.0469      0.42842
    314      -0.0339      0.34423
    315      -0.0246      0.28866
    316      -0.0089      0.20456
    317       0.0167      0.09416
    318       0.0258      0.06272
    319       0.0308      0.04718
    320       0.0372      0.02878
    321       0.0574     -0.01703
    322       0.0718     -0.03988
    323       0.0794     -0.04902
    324       0.0807     -0.05039
    325       0.1117     -0.06929
    326       0.1125     -0.06950
    327       0.1436     -0.06869
    328       0.1529     -0.06615
    329       0.1806     -0.05530
    330       0.1885     -0.05171
    331       0.2128     -0.04052
    332       0.2262     -0.03466
    333       0.2533     -0.02423
    334       0.2565     -0.02314
    335       0.2713     -0.01853
    336       0.2921     -0.01320
    337       0.2940     -0.01280
    338       0.3021     -0.01113
    339       0.3082     -0.00997
    340       0.3465     -0.00479
    341       0.3751     -0.00261
    342       0.3827     -0.00221
    343       0.3858     -0.00206
    344       0.4060     -0.00129
    345       0.4081     -0.00123
    346       0.4368     -0.00060
    347       0.4417     -0.00053
    348       0.4464     -0.00047
    349       0.4534     -0.00039
    350       0.4734     -0.00023
    351       0.4820     -0.00018
    352       0.4824     -0.00018
    353       0.4879     -0.00015
    354       0.4928     -0.00013
    355       0.5292     -0.00004
    356       0.5470     -0.00003
    357       0.5635     -0.00002
    358       0.5994     -0.00000
    359       0.7095     -0.00000
    360       0.7430     -0.00000
    361       0.7469     -0.00000
    362       0.8064     -0.00000
    363       0.9272     -0.00000
    364       1.1719     -0.00000
    365       1.2394     -0.00000
    366       1.4526     -0.00000
    367       1.5787     -0.00000
    368       1.5964     -0.00000

 k-point   2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4049      2.00000
      2     -22.3597      2.00000
      3     -10.5230      2.00000
      4     -10.5159      2.00000
      5      -7.5612      2.00000
      6      -7.4977      2.00000
      7      -7.1224      2.00000
      8      -6.9241      2.00000
      9      -6.8307      2.00000
     10      -6.7740      2.00000
     11      -6.7327      2.00000
     12      -6.7152      2.00000
     13      -6.0058      2.00000
     14      -5.9436      2.00000
     15      -5.9109      2.00000
     16      -5.8984      2.00000
     17      -5.7577      2.00000
     18      -5.6774      2.00000
     19      -5.6268      2.00000
     20      -5.6219      2.00000
     21      -5.6127      2.00000
     22      -5.6026      2.00000
     23      -5.5697      2.00000
     24      -5.5562      2.00000
     25      -5.5517      2.00000
     26      -5.5367      2.00000
     27      -5.5289      2.00000
     28      -5.5114      2.00000
     29      -5.4753      2.00000
     30      -5.4731      2.00000
     31      -5.4301      2.00000
     32      -5.4245      2.00000
     33      -5.3844      2.00000
     34      -5.3465      2.00000
     35      -5.3449      2.00000
     36      -5.3029      2.00000
     37      -5.2739      2.00000
     38      -5.2601      2.00000
     39      -5.2332      2.00000
     40      -5.2285      2.00000
     41      -5.2117      2.00000
     42      -5.2085      2.00000
     43      -5.2046      2.00000
     44      -5.1299      2.00000
     45      -5.1108      2.00000
     46      -5.0924      2.00000
     47      -5.0752      2.00000
     48      -5.0730      2.00000
     49      -5.0602      2.00000
     50      -5.0318      2.00000
     51      -5.0033      2.00000
     52      -5.0014      2.00000
     53      -4.9685      2.00000
     54      -4.9583      2.00000
     55      -4.9515      2.00000
     56      -4.9145      2.00000
     57      -4.9063      2.00000
     58      -4.8689      2.00000
     59      -4.8524      2.00000
     60      -4.8410      2.00000
     61      -4.8299      2.00000
     62      -4.8137      2.00000
     63      -4.7906      2.00000
     64      -4.7528      2.00000
     65      -4.7402      2.00000
     66      -4.7338      2.00000
     67      -4.6714      2.00000
     68      -4.6507      2.00000
     69      -4.6252      2.00000
     70      -4.5962      2.00000
     71      -4.5798      2.00000
     72      -4.5765      2.00000
     73      -4.5462      2.00000
     74      -4.5361      2.00000
     75      -4.5254      2.00000
     76      -4.5180      2.00000
     77      -4.4746      2.00000
     78      -4.4675      2.00000
     79      -4.4629      2.00000
     80      -4.4547      2.00000
     81      -4.4180      2.00000
     82      -4.3784      2.00000
     83      -4.3686      2.00000
     84      -4.3519      2.00000
     85      -4.3318      2.00000
     86      -4.2863      2.00000
     87      -4.2740      2.00000
     88      -4.2028      2.00000
     89      -4.1906      2.00000
     90      -4.1572      2.00000
     91      -4.1461      2.00000
     92      -4.1021      2.00000
     93      -4.0905      2.00000
     94      -4.0404      2.00000
     95      -4.0307      2.00000
     96      -3.9722      2.00000
     97      -3.9695      2.00000
     98      -3.9469      2.00000
     99      -3.9135      2.00000
    100      -3.8985      2.00000
    101      -3.8748      2.00000
    102      -3.8684      2.00000
    103      -3.8343      2.00000
    104      -3.8100      2.00000
    105      -3.7936      2.00000
    106      -3.7754      2.00000
    107      -3.7278      2.00000
    108      -3.6636      2.00000
    109      -3.6034      2.00000
    110      -3.5866      2.00000
    111      -3.5723      2.00000
    112      -3.5610      2.00000
    113      -3.5530      2.00000
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    269      -0.7181      2.00019
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    271      -0.6931      2.00038
    272      -0.6759      2.00060
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    274      -0.6670      2.00075
    275      -0.6597      2.00090
    276      -0.6345      2.00164
    277      -0.6171      2.00244
    278      -0.6042      2.00324
    279      -0.5617      2.00762
    280      -0.5475      2.00989
    281      -0.5433      2.01067
    282      -0.5341      2.01253
    283      -0.5217      2.01541
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    285      -0.4850      2.02678
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    287      -0.4577      2.03787
    288      -0.4291      2.05092
    289      -0.4115      2.05875
    290      -0.3804      2.06914
    291      -0.3695      2.07072
    292      -0.3610      2.07082
    293      -0.3588      2.07067
    294      -0.3446      2.06748
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    296      -0.3091      2.03778
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    299      -0.2800      1.98154
    300      -0.2675      1.94638
    301      -0.2629      1.93154
    302      -0.2524      1.89390
    303      -0.2349      1.81936
    304      -0.2142      1.71085
    305      -0.2049      1.65551
    306      -0.1935      1.58194
    307      -0.1720      1.42835
    308      -0.1626      1.35585
    309      -0.1355      1.13542
    310      -0.1241      1.03988
    311      -0.1233      1.03237
    312      -0.1072      0.89663
    313      -0.0822      0.69111
    314      -0.0679      0.57964
    315      -0.0621      0.53630
    316      -0.0433      0.40481
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    319      -0.0065      0.19289
    320       0.0105      0.11808
    321       0.0288      0.05312
    322       0.0322      0.04283
    323       0.0506     -0.00363
    324       0.0596     -0.02109
    325       0.0793     -0.04894
    326       0.1035     -0.06659
    327       0.1367     -0.07002
    328       0.1452     -0.06832
    329       0.1489     -0.06734
    330       0.1708     -0.05955
    331       0.1729     -0.05866
    332       0.2010     -0.04594
    333       0.2169     -0.03871
    334       0.2221     -0.03645
    335       0.2530     -0.02433
    336       0.2616     -0.02147
    337       0.2987     -0.01180
    338       0.3085     -0.00992
    339       0.3164     -0.00859
    340       0.3306     -0.00657
    341       0.3589     -0.00370
    342       0.3779     -0.00246
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    345       0.4347     -0.00064
    346       0.4544     -0.00038
    347       0.4621     -0.00031
    348       0.4956     -0.00012
    349       0.5110     -0.00008
    350       0.5287     -0.00005
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    352       0.5536     -0.00002
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 k-point   3 :       0.0000    0.3333    0.0000
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     21      -5.6928      2.00000
     22      -5.6671      2.00000
     23      -5.6159      2.00000
     24      -5.5763      2.00000
     25      -5.5604      2.00000
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     27      -5.4183      2.00000
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     29      -5.3573      2.00000
     30      -5.3486      2.00000
     31      -5.3165      2.00000
     32      -5.3036      2.00000
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     40      -5.1829      2.00000
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    271      -0.8008      2.00002
    272      -0.7817      2.00003
    273      -0.7511      2.00007
    274      -0.7387      2.00011
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    276      -0.7287      2.00014
    277      -0.6979      2.00034
    278      -0.6841      2.00048
    279      -0.6668      2.00075
    280      -0.6444      2.00130
    281      -0.6249      2.00205
    282      -0.6084      2.00295
    283      -0.5932      2.00407
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    285      -0.5393      2.01145
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    287      -0.4697      2.03274
    288      -0.4574      2.03799
    289      -0.4268      2.05199
    290      -0.4210      2.05458
    291      -0.3967      2.06451
    292      -0.3608      2.07081
    293      -0.3364      2.06368
    294      -0.3204      2.05128
    295      -0.2849      1.99349
    296      -0.2720      1.95983
    297      -0.2565      1.90919
    298      -0.2163      1.72259
    299      -0.2118      1.69701
    300      -0.1931      1.57884
    301      -0.1776      1.46961
    302      -0.1773      1.46770
    303      -0.1557      1.30124
    304      -0.1462      1.22460
    305      -0.1210      1.01347
    306      -0.1157      0.96878
    307      -0.1041      0.87058
    308      -0.0713      0.60552
    309      -0.0519      0.46307
    310      -0.0454      0.41865
    311      -0.0112      0.21609
    312       0.0083      0.12664
    313       0.0212      0.07791
    314       0.0470      0.00441
    315       0.0520     -0.00657
    316       0.0789     -0.04843
    317       0.0990     -0.06449
    318       0.1249     -0.07091
    319       0.1323     -0.07058
    320       0.1356     -0.07019
    321       0.1437     -0.06866
    322       0.1523     -0.06636
    323       0.1650     -0.06187
    324       0.1905     -0.05081
    325       0.1962     -0.04815
    326       0.2050     -0.04407
    327       0.2256     -0.03495
    328       0.2396     -0.02923
    329       0.2468     -0.02651
    330       0.2586     -0.02242
    331       0.3167     -0.00854
    332       0.3225     -0.00767
    333       0.3344     -0.00610
    334       0.3483     -0.00462
    335       0.3732     -0.00273
    336       0.3819     -0.00225
    337       0.3908     -0.00184
    338       0.4233     -0.00085
    339       0.4357     -0.00062
    340       0.4542     -0.00038
    341       0.4573     -0.00035
    342       0.4726     -0.00023
    343       0.5067     -0.00009
    344       0.5189     -0.00006
    345       0.5369     -0.00004
    346       0.5695     -0.00001
    347       0.5784     -0.00001
    348       0.6094     -0.00000
    349       0.6326     -0.00000
    350       0.6836     -0.00000
    351       0.7056     -0.00000
    352       0.7231     -0.00000
    353       0.7436     -0.00000
    354       0.7832     -0.00000
    355       0.8160     -0.00000
    356       0.8923     -0.00000
    357       1.0067     -0.00000
    358       1.1042     -0.00000
    359       1.2169     -0.00000
    360       1.2966     -0.00000
    361       1.3785     -0.00000
    362       1.5287     -0.00000
    363       1.7694     -0.00000
    364       1.8012     -0.00000
    365       1.8315     -0.00000
    366       1.8921     -0.00000
    367       1.9314     -0.00000
    368       2.0461     -0.00000

 k-point   4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -22.4049      2.00000
      2     -22.3597      2.00000
      3     -10.5186      2.00000
      4     -10.5116      2.00000
      5      -7.4890      2.00000
      6      -7.4630      2.00000
      7      -6.9328      2.00000
      8      -6.8560      2.00000
      9      -6.8258      2.00000
     10      -6.7668      2.00000
     11      -6.6964      2.00000
     12      -6.5547      2.00000
     13      -6.1502      2.00000
     14      -5.9603      2.00000
     15      -5.8566      2.00000
     16      -5.7890      2.00000
     17      -5.7243      2.00000
     18      -5.6942      2.00000
     19      -5.6822      2.00000
     20      -5.6634      2.00000
     21      -5.6604      2.00000
     22      -5.6480      2.00000
     23      -5.5849      2.00000
     24      -5.5751      2.00000
     25      -5.5609      2.00000
     26      -5.5183      2.00000
     27      -5.4999      2.00000
     28      -5.4581      2.00000
     29      -5.4048      2.00000
     30      -5.3993      2.00000
     31      -5.3719      2.00000
     32      -5.3657      2.00000
     33      -5.3350      2.00000
     34      -5.3253      2.00000
     35      -5.2891      2.00000
     36      -5.2814      2.00000
     37      -5.2556      2.00000
     38      -5.2481      2.00000
     39      -5.2087      2.00000
     40      -5.1907      2.00000
     41      -5.1757      2.00000
     42      -5.1444      2.00000
     43      -5.1385      2.00000
     44      -5.1080      2.00000
     45      -5.0870      2.00000
     46      -5.0661      2.00000
     47      -5.0531      2.00000
     48      -5.0164      2.00000
     49      -4.9970      2.00000
     50      -4.9835      2.00000
     51      -4.9571      2.00000
     52      -4.9370      2.00000
     53      -4.9276      2.00000
     54      -4.9189      2.00000
     55      -4.8814      2.00000
     56      -4.8707      2.00000
     57      -4.8343      2.00000
     58      -4.8201      2.00000
     59      -4.8093      2.00000
     60      -4.7946      2.00000
     61      -4.7705      2.00000
     62      -4.7658      2.00000
     63      -4.7276      2.00000
     64      -4.7025      2.00000
     65      -4.6951      2.00000
     66      -4.6727      2.00000
     67      -4.6377      2.00000
     68      -4.6292      2.00000
     69      -4.6045      2.00000
     70      -4.5871      2.00000
     71      -4.5645      2.00000
     72      -4.5513      2.00000
     73      -4.5387      2.00000
     74      -4.4969      2.00000
     75      -4.4702      2.00000
     76      -4.4596      2.00000
     77      -4.4153      2.00000
     78      -4.3948      2.00000
     79      -4.3609      2.00000
     80      -4.3497      2.00000
     81      -4.3329      2.00000
     82      -4.3060      2.00000
     83      -4.2751      2.00000
     84      -4.2590      2.00000
     85      -4.2524      2.00000
     86      -4.2322      2.00000
     87      -4.1990      2.00000
     88      -4.1756      2.00000
     89      -4.1395      2.00000
     90      -4.1186      2.00000
     91      -4.1156      2.00000
     92      -4.1039      2.00000
     93      -4.0719      2.00000
     94      -4.0529      2.00000
     95      -4.0219      2.00000
     96      -4.0037      2.00000
     97      -4.0016      2.00000
     98      -3.9788      2.00000
     99      -3.9697      2.00000
    100      -3.9294      2.00000
    101      -3.9238      2.00000
    102      -3.9104      2.00000
    103      -3.8702      2.00000
    104      -3.8317      2.00000
    105      -3.8130      2.00000
    106      -3.7912      2.00000
    107      -3.7767      2.00000
    108      -3.7602      2.00000
    109      -3.7372      2.00000
    110      -3.7171      2.00000
    111      -3.7017      2.00000
    112      -3.6630      2.00000
    113      -3.6364      2.00000
    114      -3.6205      2.00000
    115      -3.5994      2.00000
    116      -3.5932      2.00000
    117      -3.5670      2.00000
    118      -3.5439      2.00000
    119      -3.5354      2.00000
    120      -3.4976      2.00000
    121      -3.4634      2.00000
    122      -3.4482      2.00000
    123      -3.4394      2.00000
    124      -3.4218      2.00000
    125      -3.4024      2.00000
    126      -3.3705      2.00000
    127      -3.3559      2.00000
    128      -3.3413      2.00000
    129      -3.3234      2.00000
    130      -3.2966      2.00000
    131      -3.2899      2.00000
    132      -3.2811      2.00000
    133      -3.2590      2.00000
    134      -3.2477      2.00000
    135      -3.2374      2.00000
    136      -3.2227      2.00000
    137      -3.2053      2.00000
    138      -3.1858      2.00000
    139      -3.1669      2.00000
    140      -3.1551      2.00000
    141      -3.1393      2.00000
    142      -3.1268      2.00000
    143      -3.1022      2.00000
    144      -3.0766      2.00000
    145      -3.0629      2.00000
    146      -3.0504      2.00000
    147      -3.0199      2.00000
    148      -3.0041      2.00000
    149      -2.9889      2.00000
    150      -2.9672      2.00000
    151      -2.9572      2.00000
    152      -2.9376      2.00000
    153      -2.9151      2.00000
    154      -2.9070      2.00000
    155      -2.8760      2.00000
    156      -2.8599      2.00000
    157      -2.8317      2.00000
    158      -2.8209      2.00000
    159      -2.8003      2.00000
    160      -2.7729      2.00000
    161      -2.7607      2.00000
    162      -2.7543      2.00000
    163      -2.7451      2.00000
    164      -2.7326      2.00000
    165      -2.7230      2.00000
    166      -2.7206      2.00000
    167      -2.6982      2.00000
    168      -2.6814      2.00000
    169      -2.6674      2.00000
    170      -2.6591      2.00000
    171      -2.6419      2.00000
    172      -2.6278      2.00000
    173      -2.6144      2.00000
    174      -2.5920      2.00000
    175      -2.5744      2.00000
    176      -2.5647      2.00000
    177      -2.5450      2.00000
    178      -2.5307      2.00000
    179      -2.5083      2.00000
    180      -2.4963      2.00000
    181      -2.4742      2.00000
    182      -2.4641      2.00000
    183      -2.4560      2.00000
    184      -2.4228      2.00000
    185      -2.4095      2.00000
    186      -2.3858      2.00000
    187      -2.3544      2.00000
    188      -2.3439      2.00000
    189      -2.3176      2.00000
    190      -2.3063      2.00000
    191      -2.2884      2.00000
    192      -2.2741      2.00000
    193      -2.2540      2.00000
    194      -2.2330      2.00000
    195      -2.2207      2.00000
    196      -2.2116      2.00000
    197      -2.1960      2.00000
    198      -2.1847      2.00000
    199      -2.1592      2.00000
    200      -2.1325      2.00000
    201      -2.0891      2.00000
    202      -2.0719      2.00000
    203      -2.0515      2.00000
    204      -2.0224      2.00000
    205      -2.0119      2.00000
    206      -2.0013      2.00000
    207      -1.9947      2.00000
    208      -1.9706      2.00000
    209      -1.9187      2.00000
    210      -1.9143      2.00000
    211      -1.8981      2.00000
    212      -1.8828      2.00000
    213      -1.8601      2.00000
    214      -1.8508      2.00000
    215      -1.8412      2.00000
    216      -1.8217      2.00000
    217      -1.8199      2.00000
    218      -1.7912      2.00000
    219      -1.7548      2.00000
    220      -1.7474      2.00000
    221      -1.7308      2.00000
    222      -1.7225      2.00000
    223      -1.7014      2.00000
    224      -1.6861      2.00000
    225      -1.6742      2.00000
    226      -1.6617      2.00000
    227      -1.6192      2.00000
    228      -1.6140      2.00000
    229      -1.5994      2.00000
    230      -1.5836      2.00000
    231      -1.5567      2.00000
    232      -1.5491      2.00000
    233      -1.5341      2.00000
    234      -1.4951      2.00000
    235      -1.4831      2.00000
    236      -1.4646      2.00000
    237      -1.4492      2.00000
    238      -1.4428      2.00000
    239      -1.4274      2.00000
    240      -1.3841      2.00000
    241      -1.3505      2.00000
    242      -1.3476      2.00000
    243      -1.3310      2.00000
    244      -1.3243      2.00000
    245      -1.3014      2.00000
    246      -1.2794      2.00000
    247      -1.2419      2.00000
    248      -1.2349      2.00000
    249      -1.2077      2.00000
    250      -1.1974      2.00000
    251      -1.1907      2.00000
    252      -1.1642      2.00000
    253      -1.1536      2.00000
    254      -1.1205      2.00000
    255      -1.0964      2.00000
    256      -1.0737      2.00000
    257      -1.0611      2.00000
    258      -1.0479      2.00000
    259      -1.0313      2.00000
    260      -0.9995      2.00000
    261      -0.9850      2.00000
    262      -0.9726      2.00000
    263      -0.9412      2.00000
    264      -0.9320      2.00000
    265      -0.9251      2.00000
    266      -0.9059      2.00000
    267      -0.8999      2.00000
    268      -0.8788      2.00000
    269      -0.8534      2.00000
    270      -0.8443      2.00000
    271      -0.8244      2.00001
    272      -0.8124      2.00001
    273      -0.7643      2.00005
    274      -0.7550      2.00007
    275      -0.7344      2.00012
    276      -0.7190      2.00019
    277      -0.7070      2.00026
    278      -0.6910      2.00040
    279      -0.6662      2.00077
    280      -0.6475      2.00121
    281      -0.6229      2.00214
    282      -0.5978      2.00370
    283      -0.5946      2.00396
    284      -0.5715      2.00631
    285      -0.5669      2.00690
    286      -0.5481      2.00979
    287      -0.5161      2.01687
    288      -0.4947      2.02335
    289      -0.4808      2.02834
    290      -0.4705      2.03241
    291      -0.4597      2.03698
    292      -0.4148      2.05734
    293      -0.3830      2.06856
    294      -0.3649      2.07091
    295      -0.3590      2.07069
    296      -0.3529      2.06982
    297      -0.3230      2.05380
    298      -0.2916      2.00795
    299      -0.2672      1.94545
    300      -0.2477      1.87538
    301      -0.2235      1.76228
    302      -0.2058      1.66052
    303      -0.1956      1.59548
    304      -0.1783      1.47518
    305      -0.1734      1.43876
    306      -0.1304      1.09289
    307      -0.1048      0.87615
    308      -0.0992      0.82996
    309      -0.0763      0.64418
    310      -0.0543      0.48017
    311      -0.0467      0.42708
    312      -0.0074      0.19728
    313       0.0025      0.15138
    314       0.0138      0.10503
    315       0.0273      0.05778
    316       0.0311      0.04617
    317       0.0596     -0.02118
    318       0.0736     -0.04228
    319       0.1288     -0.07083
    320       0.1362     -0.07010
    321       0.1524     -0.06631
    322       0.1599     -0.06380
    323       0.1740     -0.05818
    324       0.1910     -0.05057
    325       0.2020     -0.04546
    326       0.2242     -0.03551
    327       0.2324     -0.03211
    328       0.2536     -0.02412
    329       0.2644     -0.02057
    330       0.2874     -0.01430
    331       0.3184     -0.00828
    332       0.3217     -0.00778
    333       0.3369     -0.00581
    334       0.3544     -0.00407
    335       0.3633     -0.00337
    336       0.3975     -0.00157
    337       0.4137     -0.00107
    338       0.4168     -0.00099
    339       0.4340     -0.00065
    340       0.4416     -0.00053
    341       0.4727     -0.00023
    342       0.4856     -0.00016
    343       0.4933     -0.00013
    344       0.5227     -0.00005
    345       0.5776     -0.00001
    346       0.6025     -0.00000
    347       0.6128     -0.00000
    348       0.6345     -0.00000
    349       0.6514     -0.00000
    350       0.6821     -0.00000
    351       0.6900     -0.00000
    352       0.7654     -0.00000
    353       0.7849     -0.00000
    354       0.7885     -0.00000
    355       0.8116     -0.00000
    356       0.9023     -0.00000
    357       1.0288     -0.00000
    358       1.1168     -0.00000
    359       1.2501     -0.00000
    360       1.3491     -0.00000
    361       1.4457     -0.00000
    362       1.5247     -0.00000
    363       1.6757     -0.00000
    364       1.7379     -0.00000
    365       1.8644     -0.00000
    366       1.8870     -0.00000
    367       1.9770     -0.00000
    368       2.1034     -0.00000

 k-point   5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -22.4049      2.00000
      2     -22.3597      2.00000
      3     -10.5186      2.00000
      4     -10.5116      2.00000
      5      -7.4891      2.00000
      6      -7.4627      2.00000
      7      -6.9339      2.00000
      8      -6.8597      2.00000
      9      -6.8221      2.00000
     10      -6.7663      2.00000
     11      -6.6935      2.00000
     12      -6.5569      2.00000
     13      -6.1501      2.00000
     14      -5.9603      2.00000
     15      -5.8570      2.00000
     16      -5.7903      2.00000
     17      -5.7255      2.00000
     18      -5.6960      2.00000
     19      -5.6810      2.00000
     20      -5.6660      2.00000
     21      -5.6549      2.00000
     22      -5.6507      2.00000
     23      -5.5862      2.00000
     24      -5.5738      2.00000
     25      -5.5575      2.00000
     26      -5.5205      2.00000
     27      -5.4967      2.00000
     28      -5.4585      2.00000
     29      -5.4059      2.00000
     30      -5.3910      2.00000
     31      -5.3745      2.00000
     32      -5.3550      2.00000
     33      -5.3483      2.00000
     34      -5.3271      2.00000
     35      -5.2944      2.00000
     36      -5.2806      2.00000
     37      -5.2688      2.00000
     38      -5.2371      2.00000
     39      -5.2064      2.00000
     40      -5.1929      2.00000
     41      -5.1751      2.00000
     42      -5.1423      2.00000
     43      -5.1209      2.00000
     44      -5.0955      2.00000
     45      -5.0866      2.00000
     46      -5.0828      2.00000
     47      -5.0631      2.00000
     48      -5.0042      2.00000
     49      -4.9991      2.00000
     50      -4.9905      2.00000
     51      -4.9807      2.00000
     52      -4.9418      2.00000
     53      -4.9282      2.00000
     54      -4.9076      2.00000
     55      -4.8717      2.00000
     56      -4.8698      2.00000
     57      -4.8407      2.00000
     58      -4.8279      2.00000
     59      -4.8115      2.00000
     60      -4.7895      2.00000
     61      -4.7732      2.00000
     62      -4.7458      2.00000
     63      -4.7293      2.00000
     64      -4.7013      2.00000
     65      -4.6844      2.00000
     66      -4.6757      2.00000
     67      -4.6607      2.00000
     68      -4.6233      2.00000
     69      -4.6042      2.00000
     70      -4.5924      2.00000
     71      -4.5678      2.00000
     72      -4.5507      2.00000
     73      -4.5074      2.00000
     74      -4.5016      2.00000
     75      -4.4694      2.00000
     76      -4.4526      2.00000
     77      -4.4081      2.00000
     78      -4.3964      2.00000
     79      -4.3778      2.00000
     80      -4.3494      2.00000
     81      -4.3323      2.00000
     82      -4.2985      2.00000
     83      -4.2875      2.00000
     84      -4.2594      2.00000
     85      -4.2418      2.00000
     86      -4.2314      2.00000
     87      -4.2147      2.00000
     88      -4.1723      2.00000
     89      -4.1380      2.00000
     90      -4.1323      2.00000
     91      -4.1146      2.00000
     92      -4.1099      2.00000
     93      -4.0719      2.00000
     94      -4.0440      2.00000
     95      -4.0312      2.00000
     96      -4.0140      2.00000
     97      -3.9999      2.00000
     98      -3.9723      2.00000
     99      -3.9591      2.00000
    100      -3.9350      2.00000
    101      -3.9271      2.00000
    102      -3.9097      2.00000
    103      -3.8506      2.00000
    104      -3.8307      2.00000
    105      -3.8261      2.00000
    106      -3.7882      2.00000
    107      -3.7790      2.00000
    108      -3.7647      2.00000
    109      -3.7184      2.00000
    110      -3.7087      2.00000
    111      -3.6866      2.00000
    112      -3.6623      2.00000
    113      -3.6365      2.00000
    114      -3.6328      2.00000
    115      -3.6231      2.00000
    116      -3.5904      2.00000
    117      -3.5774      2.00000
    118      -3.5419      2.00000
    119      -3.5210      2.00000
    120      -3.5024      2.00000
    121      -3.4595      2.00000
    122      -3.4502      2.00000
    123      -3.4299      2.00000
    124      -3.4183      2.00000
    125      -3.4019      2.00000
    126      -3.3721      2.00000
    127      -3.3671      2.00000
    128      -3.3370      2.00000
    129      -3.3295      2.00000
    130      -3.3234      2.00000
    131      -3.2927      2.00000
    132      -3.2864      2.00000
    133      -3.2606      2.00000
    134      -3.2386      2.00000
    135      -3.2332      2.00000
    136      -3.2206      2.00000
    137      -3.1975      2.00000
    138      -3.1880      2.00000
    139      -3.1636      2.00000
    140      -3.1522      2.00000
    141      -3.1468      2.00000
    142      -3.1022      2.00000
    143      -3.0992      2.00000
    144      -3.0738      2.00000
    145      -3.0663      2.00000
    146      -3.0507      2.00000
    147      -3.0217      2.00000
    148      -3.0065      2.00000
    149      -3.0003      2.00000
    150      -2.9682      2.00000
    151      -2.9565      2.00000
    152      -2.9413      2.00000
    153      -2.9122      2.00000
    154      -2.8968      2.00000
    155      -2.8700      2.00000
    156      -2.8514      2.00000
    157      -2.8350      2.00000
    158      -2.8153      2.00000
    159      -2.8082      2.00000
    160      -2.7776      2.00000
    161      -2.7653      2.00000
    162      -2.7544      2.00000
    163      -2.7523      2.00000
    164      -2.7350      2.00000
    165      -2.7192      2.00000
    166      -2.7066      2.00000
    167      -2.6967      2.00000
    168      -2.6932      2.00000
    169      -2.6655      2.00000
    170      -2.6610      2.00000
    171      -2.6493      2.00000
    172      -2.6294      2.00000
    173      -2.6193      2.00000
    174      -2.5989      2.00000
    175      -2.5677      2.00000
    176      -2.5607      2.00000
    177      -2.5503      2.00000
    178      -2.5221      2.00000
    179      -2.5179      2.00000
    180      -2.4924      2.00000
    181      -2.4806      2.00000
    182      -2.4671      2.00000
    183      -2.4423      2.00000
    184      -2.4095      2.00000
    185      -2.3924      2.00000
    186      -2.3836      2.00000
    187      -2.3586      2.00000
    188      -2.3447      2.00000
    189      -2.3366      2.00000
    190      -2.3187      2.00000
    191      -2.2862      2.00000
    192      -2.2587      2.00000
    193      -2.2494      2.00000
    194      -2.2426      2.00000
    195      -2.2229      2.00000
    196      -2.2127      2.00000
    197      -2.1957      2.00000
    198      -2.1814      2.00000
    199      -2.1544      2.00000
    200      -2.1340      2.00000
    201      -2.0820      2.00000
    202      -2.0721      2.00000
    203      -2.0613      2.00000
    204      -2.0267      2.00000
    205      -2.0149      2.00000
    206      -2.0086      2.00000
    207      -1.9827      2.00000
    208      -1.9554      2.00000
    209      -1.9254      2.00000
    210      -1.9142      2.00000
    211      -1.9044      2.00000
    212      -1.8830      2.00000
    213      -1.8689      2.00000
    214      -1.8650      2.00000
    215      -1.8398      2.00000
    216      -1.8312      2.00000
    217      -1.8075      2.00000
    218      -1.7815      2.00000
    219      -1.7671      2.00000
    220      -1.7372      2.00000
    221      -1.7298      2.00000
    222      -1.7171      2.00000
    223      -1.6934      2.00000
    224      -1.6798      2.00000
    225      -1.6647      2.00000
    226      -1.6510      2.00000
    227      -1.6439      2.00000
    228      -1.6237      2.00000
    229      -1.6115      2.00000
    230      -1.5808      2.00000
    231      -1.5657      2.00000
    232      -1.5352      2.00000
    233      -1.5277      2.00000
    234      -1.5058      2.00000
    235      -1.4860      2.00000
    236      -1.4832      2.00000
    237      -1.4609      2.00000
    238      -1.4159      2.00000
    239      -1.4070      2.00000
    240      -1.3947      2.00000
    241      -1.3649      2.00000
    242      -1.3485      2.00000
    243      -1.3213      2.00000
    244      -1.3088      2.00000
    245      -1.2925      2.00000
    246      -1.2725      2.00000
    247      -1.2516      2.00000
    248      -1.2303      2.00000
    249      -1.2092      2.00000
    250      -1.2081      2.00000
    251      -1.1845      2.00000
    252      -1.1746      2.00000
    253      -1.1374      2.00000
    254      -1.1281      2.00000
    255      -1.0853      2.00000
    256      -1.0685      2.00000
    257      -1.0589      2.00000
    258      -1.0494      2.00000
    259      -1.0364      2.00000
    260      -1.0078      2.00000
    261      -0.9784      2.00000
    262      -0.9673      2.00000
    263      -0.9465      2.00000
    264      -0.9370      2.00000
    265      -0.9162      2.00000
    266      -0.9117      2.00000
    267      -0.9025      2.00000
    268      -0.8788      2.00000
    269      -0.8602      2.00000
    270      -0.8441      2.00000
    271      -0.8166      2.00001
    272      -0.8050      2.00001
    273      -0.7832      2.00003
    274      -0.7604      2.00006
    275      -0.7332      2.00013
    276      -0.7244      2.00016
    277      -0.7070      2.00026
    278      -0.6810      2.00053
    279      -0.6644      2.00080
    280      -0.6436      2.00133
    281      -0.6231      2.00213
    282      -0.6104      2.00283
    283      -0.6027      2.00334
    284      -0.5679      2.00677
    285      -0.5586      2.00808
    286      -0.5366      2.01201
    287      -0.5216      2.01543
    288      -0.5055      2.01989
    289      -0.4788      2.02910
    290      -0.4727      2.03151
    291      -0.4518      2.04047
    292      -0.4185      2.05571
    293      -0.4109      2.05899
    294      -0.3776      2.06968
    295      -0.3552      2.07022
    296      -0.3372      2.06413
    297      -0.3015      2.02631
    298      -0.2879      2.00022
    299      -0.2736      1.96447
    300      -0.2339      1.81451
    301      -0.2191      1.73862
    302      -0.2071      1.66893
    303      -0.1842      1.51787
    304      -0.1723      1.43067
    305      -0.1513      1.26578
    306      -0.1371      1.14917
    307      -0.1243      1.04087
    308      -0.1176      0.98432
    309      -0.1003      0.83906
    310      -0.0580      0.50622
    311      -0.0268      0.30146
    312      -0.0159      0.24092
    313       0.0071      0.13174
    314       0.0157      0.09796
    315       0.0197      0.08334
    316       0.0322      0.04283
    317       0.0484      0.00130
    318       0.0971     -0.06340
    319       0.1120     -0.06937
    320       0.1473     -0.06777
    321       0.1511     -0.06672
    322       0.1717     -0.05916
    323       0.1824     -0.05446
    324       0.1856     -0.05301
    325       0.2021     -0.04544
    326       0.2072     -0.04309
    327       0.2345     -0.03125
    328       0.2565     -0.02313
    329       0.2753     -0.01739
    330       0.2903     -0.01363
    331       0.3084     -0.00994
    332       0.3227     -0.00765
    333       0.3272     -0.00702
    334       0.3451     -0.00493
    335       0.3677     -0.00307
    336       0.3845     -0.00212
    337       0.4079     -0.00123
    338       0.4128     -0.00109
    339       0.4386     -0.00058
    340       0.4486     -0.00044
    341       0.4584     -0.00034
    342       0.4905     -0.00014
    343       0.5005     -0.00011
    344       0.5167     -0.00007
    345       0.5801     -0.00001
    346       0.6037     -0.00000
    347       0.6159     -0.00000
    348       0.6424     -0.00000
    349       0.6538     -0.00000
    350       0.6772     -0.00000
    351       0.7071     -0.00000
    352       0.7657     -0.00000
    353       0.7879     -0.00000
    354       0.8131     -0.00000
    355       0.8346     -0.00000
    356       0.8930     -0.00000
    357       0.9904     -0.00000
    358       1.1090     -0.00000
    359       1.3002     -0.00000
    360       1.3258     -0.00000
    361       1.4088     -0.00000
    362       1.5773     -0.00000
    363       1.6295     -0.00000
    364       1.7526     -0.00000
    365       1.8258     -0.00000
    366       1.8577     -0.00000
    367       2.0285     -0.00000
    368       2.1307     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 -9.615  -0.009   0.002  -0.000  -0.001   0.175   0.001  -0.000
 -0.009  -9.573   0.000  -0.002   0.001   0.001   0.167   0.000
  0.002   0.000  -9.567   0.018   0.020  -0.000   0.000   0.166
 -0.000  -0.002   0.018  -9.600   0.018   0.000   0.000  -0.003
 -0.001   0.001   0.020   0.018  -9.637   0.000  -0.000  -0.003
  0.175   0.001  -0.000   0.000   0.000   0.319  -0.000   0.000
  0.001   0.167   0.000   0.000  -0.000  -0.000   0.321  -0.000
 -0.000   0.000   0.166  -0.003  -0.003   0.000  -0.000   0.321
  0.000   0.000  -0.003   0.172  -0.003  -0.000  -0.000   0.000
  0.000  -0.000  -0.003  -0.003   0.178  -0.000   0.000   0.001
  0.001   0.000  -0.011  -0.004   0.007  -0.000  -0.000   0.001
 -0.000  -0.000   0.001   0.000  -0.001   0.000   0.000  -0.000
 -0.002  -0.003   0.000  -0.000   0.000   0.001   0.001  -0.000
 -0.000  -0.000  -0.003  -0.001  -0.001   0.000   0.000   0.001
 -0.000  -0.000   0.001  -0.004  -0.002   0.000   0.000  -0.000
  0.001   0.003  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.003   0.000   0.001  -0.000  -0.000  -0.001
  0.000   0.000  -0.001   0.005   0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.619  -0.050   0.001   0.001  -0.003   0.194   0.062  -0.000   0.000   0.003   0.002   0.002  -0.012  -0.002  -0.001   0.001
 -0.050   1.590  -0.001  -0.002   0.001   0.064   0.159  -0.002   0.001  -0.002  -0.003   0.000   0.003  -0.002  -0.001   0.001
  0.001  -0.001   1.642   0.045   0.032  -0.000  -0.002   0.149  -0.058  -0.005   0.002  -0.030  -0.000   0.038   0.015   0.000
  0.001  -0.002   0.045   1.604   0.041   0.000   0.001  -0.057   0.207  -0.040   0.009  -0.019  -0.001   0.002  -0.025  -0.000
 -0.003   0.001   0.032   0.041   1.538   0.003  -0.002  -0.005  -0.040   0.274   0.002   0.021   0.003  -0.021  -0.008  -0.000
  0.194   0.064  -0.000   0.000   0.003   0.201  -0.002  -0.001   0.000  -0.001   0.001  -0.000   0.006   0.000  -0.001  -0.000
  0.062   0.159  -0.002   0.001  -0.002  -0.002   0.151   0.000   0.000  -0.001   0.003  -0.000   0.047  -0.001   0.000  -0.001
 -0.000  -0.002   0.149  -0.057  -0.005  -0.001   0.000   0.177   0.001  -0.008  -0.105   0.024   0.001   0.064  -0.007  -0.000
  0.000   0.001  -0.058   0.207  -0.040   0.000   0.000   0.001   0.171  -0.004  -0.016   0.002  -0.000   0.003   0.024  -0.000
  0.003  -0.002  -0.005  -0.040   0.274  -0.001  -0.001  -0.008  -0.004   0.200   0.040  -0.006  -0.000  -0.008   0.007  -0.000
  0.002  -0.003   0.002   0.009   0.002   0.001   0.003  -0.105  -0.016   0.040   1.253  -0.297  -0.004   0.052  -0.009   0.000
  0.002   0.000  -0.030  -0.019   0.021  -0.000  -0.000   0.024   0.002  -0.006  -0.297   0.085   0.001  -0.032  -0.003  -0.000
 -0.012   0.003  -0.000  -0.001   0.003   0.006   0.047   0.001  -0.000  -0.000  -0.004   0.001   0.200   0.001   0.001  -0.006
 -0.002  -0.002   0.038   0.002  -0.021   0.000  -0.001   0.064   0.003  -0.008   0.052  -0.032   0.001   0.152  -0.002  -0.000
 -0.001  -0.001   0.015  -0.025  -0.008  -0.001   0.000  -0.007   0.024   0.007  -0.009  -0.003   0.001  -0.002   0.220  -0.000
  0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.006  -0.000  -0.000   0.000
 -0.000   0.000  -0.002   0.002  -0.001  -0.000   0.000  -0.002   0.000  -0.000  -0.001   0.001  -0.000  -0.004   0.000   0.000
 -0.000  -0.000  -0.001  -0.001   0.002   0.000  -0.000   0.000  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.006   0.000


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




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


    CHARGE:  VPU time    5.49: CPU time    5.53
    FORLOC:  VPU time    0.21: CPU time    0.21
    FORNL :  VPU time  236.05: CPU time  237.73
    STRESS:  VPU time  805.30: CPU time  811.49
    FORCOR:  VPU time    0.81: CPU time    0.82
    FORHAR:  VPU time    0.38: CPU time    0.38
    MIXING:  VPU time    0.01: CPU time    0.01
 d Force =-0.7751190E-05[-0.183E-03, 0.167E-03]  d Energy = 0.1632049E-04-0.241E-04
 d Force = 0.5577440E+00[ 0.556E+00, 0.560E+00]  d Ewald  = 0.5577464E+00-0.240E-05


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.373834 eV

  energy  without entropy=     -481.351339  energy(sigma->0) =     -481.366336


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z   1982.58   1982.58   1982.58
  Ewald   211457.01 212262.68-241921.93     -0.40      1.60    266.64
  Hartree 221538.49 222203.94-217983.82     -1.00      0.71    203.07
  E(xc)    -2904.93  -2905.72  -2915.29      0.04      0.01      0.45
  Local  -440786.02-442293.08 452022.80      1.89     -2.13   -480.22
  n-local  -1937.35  -1931.44  -2005.18      0.34      0.16     13.58
  augment   2937.26   2943.47   2987.93     -0.34     -0.10     -6.92
  Kinetic   7707.93   7737.79   7832.13     -0.49     -0.22      3.70
  -------------------------------------------------------------------------------------
  Total       -5.04      0.21     -0.78      0.03      0.03      0.29
  in kB       -3.34      0.14     -0.51      0.02      0.02      0.19
  external pressure =       -1.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2421.32
      direct lattice vectors                 reciprocal lattice vectors
    13.178800017  0.000000000  0.000000000     0.075879443  0.000000000  0.000000000
     0.000000000  8.070400000  0.000000000     0.000000000  0.123909596  0.000000000
     0.000000000  0.000000000 22.765700003     0.000000000  0.000000000  0.043925730

  length of vectors
    13.178800017  8.070400000 22.765700003     0.075879443  0.123909596  0.043925730


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.169E+02 -.382E+01 0.164E+04   -.173E+02 0.379E+01 -.164E+04   0.415E+00 0.464E-01 0.194E+00   -.433E-01 -.120E-01 0.151E+00
   0.224E+02 0.111E+01 0.159E+04   -.227E+02 -.111E+01 -.159E+04   0.260E+00 0.598E-02 0.433E-01   0.235E-01 0.339E-03 0.159E+00
   0.105E+02 0.643E+01 0.164E+04   -.108E+02 -.639E+01 -.164E+04   0.328E+00 -.314E-01 0.196E+00   -.496E-01 -.479E-02 0.153E+00
   0.255E+02 0.922E+02 0.148E+04   -.257E+02 -.931E+02 -.148E+04   0.144E+00 0.877E+00 -.301E+00   0.252E-01 -.214E-02 0.140E+00
   0.104E+02 -.274E+01 0.168E+04   -.107E+02 0.273E+01 -.168E+04   0.355E+00 -.544E-02 0.304E+00   -.553E-01 0.182E-01 0.168E+00
   0.264E+02 -.927E+02 0.147E+04   -.266E+02 0.935E+02 -.147E+04   0.165E+00 -.891E+00 -.296E+00   0.426E-01 0.354E-03 0.142E+00
   -.128E+01 0.304E+00 -.500E+03   0.115E+01 -.254E+00 0.499E+03   0.137E+00 -.399E-01 0.109E+00   -.718E-02 -.783E-02 0.259E+00
   0.267E+02 0.341E+01 -.518E+03   -.269E+02 -.341E+01 0.517E+03   0.160E+00 0.228E-01 0.718E-01   0.175E-01 -.192E-01 0.253E+00
   -.214E+01 0.122E+00 -.495E+03   0.203E+01 -.155E+00 0.495E+03   0.114E+00 0.125E-01 0.158E+00   -.700E-02 0.209E-01 0.280E+00
   0.253E+02 -.293E+01 -.513E+03   -.255E+02 0.294E+01 0.513E+03   0.177E+00 -.128E-01 0.568E-01   0.128E-01 0.821E-02 0.266E+00
   0.851E+00 -.347E+00 -.483E+03   -.992E+00 0.319E+00 0.483E+03   0.164E+00 0.385E-01 0.100E+00   -.238E-01 -.102E-01 0.286E+00
   0.204E+02 -.490E+00 -.519E+03   -.206E+02 0.490E+00 0.519E+03   0.172E+00 -.704E-02 0.473E-02   0.299E-01 0.724E-02 0.272E+00
   0.560E+02 0.712E+02 -.227E+04   -.579E+02 -.724E+02 0.227E+04   0.190E+01 0.122E+01 0.324E+01   -.107E-01 -.134E-01 0.675E-02
   -.118E+03 0.737E+01 -.231E+04   0.117E+03 -.721E+01 0.231E+04   0.679E+00 -.134E+00 0.277E+01   -.936E-03 -.159E-01 0.261E-01
   0.551E+02 -.714E+02 -.227E+04   -.570E+02 0.726E+02 0.227E+04   0.188E+01 -.120E+01 0.323E+01   -.943E-02 0.118E-01 0.615E-02
   -.123E+03 -.797E+01 -.231E+04   0.122E+03 0.782E+01 0.231E+04   0.826E+00 0.124E+00 0.284E+01   -.140E-01 0.287E-01 0.201E-01
   -.456E+02 -.643E-02 -.230E+04   0.449E+02 0.476E-02 0.230E+04   0.752E+00 -.813E-03 0.269E+01   -.221E-01 0.340E-02 -.490E-02
   -.111E+03 0.566E+00 -.232E+04   0.110E+03 -.557E+00 0.232E+04   0.845E+00 0.437E-02 0.287E+01   -.167E-01 -.110E-01 0.824E-02
   0.111E+03 -.544E+00 0.232E+04   -.110E+03 0.542E+00 -.232E+04   -.845E+00 -.297E-02 -.286E+01   -.142E-01 0.527E-02 0.162E-01
   0.456E+02 0.120E+00 0.230E+04   -.449E+02 -.113E+00 -.230E+04   -.752E+00 0.233E-02 -.269E+01   -.687E-02 -.878E-02 0.335E-01
   0.123E+03 0.797E+01 0.231E+04   -.122E+03 -.782E+01 -.231E+04   -.824E+00 -.123E+00 -.284E+01   -.160E-01 -.207E-01 0.816E-02
   -.550E+02 0.713E+02 0.227E+04   0.569E+02 -.725E+02 -.227E+04   -.188E+01 0.120E+01 -.322E+01   0.296E-02 0.103E-01 0.326E-01
   0.118E+03 -.737E+01 0.231E+04   -.117E+03 0.722E+01 -.231E+04   -.678E+00 0.135E+00 -.277E+01   -.319E-01 0.134E-01 0.697E-02
   -.558E+02 -.711E+02 0.227E+04   0.577E+02 0.723E+02 -.227E+04   -.190E+01 -.121E+01 -.324E+01   0.882E-02 -.383E-02 0.369E-01
   -.204E+02 0.517E+00 0.519E+03   0.206E+02 -.502E+00 -.519E+03   -.173E+00 0.847E-02 -.467E-02   -.360E-01 -.222E-01 0.260E+00
   -.841E+00 0.363E+00 0.483E+03   0.979E+00 -.332E+00 -.483E+03   -.163E+00 -.372E-01 -.991E-01   0.254E-01 0.780E-02 0.272E+00
   -.253E+02 0.291E+01 0.512E+03   0.255E+02 -.294E+01 -.513E+03   -.178E+00 0.142E-01 -.561E-01   -.283E-01 0.169E-01 0.259E+00
   0.214E+01 -.119E+00 0.495E+03   -.205E+01 0.140E+00 -.495E+03   -.113E+00 -.109E-01 -.158E+00   0.191E-01 -.994E-02 0.271E+00
   -.267E+02 -.339E+01 0.517E+03   0.269E+02 0.340E+01 -.517E+03   -.160E+00 -.216E-01 -.713E-01   -.284E-01 0.921E-02 0.272E+00
   0.129E+01 -.314E+00 0.499E+03   -.117E+01 0.273E+00 -.499E+03   -.137E+00 0.411E-01 -.108E+00   0.169E-01 -.721E-03 0.288E+00
   -.266E+02 0.926E+02 -.147E+04   0.267E+02 -.935E+02 0.147E+04   -.165E+00 0.894E+00 0.299E+00   0.121E-02 -.573E-02 0.163E+00
   -.104E+02 0.274E+01 -.168E+04   0.107E+02 -.273E+01 0.168E+04   -.355E+00 0.653E-02 -.304E+00   0.410E-01 -.243E-01 0.118E+00
   -.257E+02 -.922E+02 -.148E+04   0.258E+02 0.931E+02 0.148E+04   -.144E+00 -.878E+00 0.304E+00   0.172E-01 0.103E-01 0.165E+00
   -.105E+02 -.644E+01 -.164E+04   0.108E+02 0.639E+01 0.164E+04   -.328E+00 0.326E-01 -.197E+00   0.393E-01 0.222E-01 0.144E+00
   -.225E+02 -.103E+01 -.159E+04   0.227E+02 0.104E+01 0.159E+04   -.260E+00 -.424E-02 -.436E-01   0.448E-02 -.307E-02 0.136E+00
   -.169E+02 0.384E+01 -.164E+04   0.173E+02 -.380E+01 0.164E+04   -.414E+00 -.449E-01 -.195E+00   0.386E-01 0.704E-03 0.151E+00
   0.310E+02 0.141E+01 0.985E+03   -.311E+02 -.133E+01 -.985E+03   0.144E+00 -.600E-01 0.294E-01   -.515E-02 -.147E-01 0.253E+00
   0.395E+01 0.124E+02 0.958E+03   -.423E+01 -.123E+02 -.958E+03   0.272E+00 -.725E-01 0.128E+00   0.916E-03 0.533E-03 0.233E+00
   0.265E+02 -.536E+00 0.989E+03   -.266E+02 0.546E+00 -.990E+03   0.108E+00 -.103E-01 0.133E+00   -.166E-01 -.395E-03 0.282E+00
   -.780E+01 0.882E+00 0.945E+03   0.772E+01 -.904E+00 -.945E+03   0.634E-01 0.164E-01 -.685E-01   0.120E-01 0.565E-02 0.224E+00
   0.310E+02 -.103E+01 0.985E+03   -.312E+02 0.942E+00 -.985E+03   0.155E+00 0.735E-01 0.723E-01   -.219E-01 0.120E-01 0.270E+00
   0.600E+01 -.134E+02 0.957E+03   -.626E+01 0.133E+02 -.958E+03   0.247E+00 0.617E-01 0.130E+00   0.139E-01 -.456E-02 0.236E+00
   0.784E+01 -.876E+00 -.945E+03   -.774E+01 0.890E+00 0.945E+03   -.633E-01 -.152E-01 0.687E-01   -.301E-01 0.219E-02 0.201E+00
   -.265E+02 0.531E+00 -.990E+03   0.266E+02 -.549E+00 0.990E+03   -.108E+00 0.117E-01 -.132E+00   0.403E-02 0.820E-02 0.198E+00
   -.393E+01 -.124E+02 -.958E+03   0.423E+01 0.123E+02 0.958E+03   -.273E+00 0.743E-01 -.127E+00   -.260E-01 0.243E-01 0.209E+00
   -.310E+02 -.140E+01 -.985E+03   0.311E+02 0.133E+01 0.985E+03   -.145E+00 0.612E-01 -.278E-01   -.708E-02 0.173E-01 0.233E+00
   -.597E+01 0.134E+02 -.958E+03   0.625E+01 -.133E+02 0.958E+03   -.247E+00 -.607E-01 -.129E+00   -.304E-01 -.280E-01 0.205E+00
   -.310E+02 0.103E+01 -.985E+03   0.312E+02 -.938E+00 0.985E+03   -.155E+00 -.722E-01 -.707E-01   0.392E-02 -.223E-01 0.215E+00
   -.150E+03 0.146E+02 0.202E+04   0.150E+03 -.145E+02 -.202E+04   0.322E+00 -.927E-01 -.785E+00   -.773E-02 -.541E-02 0.905E-01
   -.631E+02 0.243E+02 0.199E+04   0.626E+02 -.244E+02 -.199E+04   0.439E+00 0.139E+00 -.896E+00   0.436E-01 -.103E-01 0.104E+00
   -.145E+03 0.492E+00 0.202E+04   0.145E+03 -.517E+00 -.202E+04   0.200E+00 0.168E-01 -.803E+00   -.215E-01 0.897E-02 0.817E-01
   0.589E+02 0.994E+00 0.200E+04   -.595E+02 -.981E+00 -.200E+04   0.532E+00 0.861E-03 0.350E+00   0.490E-01 -.147E-01 0.853E-01
   -.144E+03 -.149E+02 0.202E+04   0.144E+03 0.149E+02 -.202E+04   0.310E+00 0.787E-01 -.780E+00   -.107E-01 -.435E-02 0.965E-01
   -.630E+02 -.257E+02 0.199E+04   0.626E+02 0.258E+02 -.199E+04   0.422E+00 -.141E+00 -.911E+00   0.495E-01 0.223E-01 0.939E-01
   -.642E+01 0.594E+00 0.399E+02   0.646E+01 -.591E+00 -.401E+02   -.395E-01 0.268E-02 -.439E-02   -.542E-02 -.558E-02 0.273E+00
   0.108E+02 -.530E+00 -.360E+02   -.108E+02 0.554E+00 0.357E+02   -.235E-01 -.119E-01 0.356E-01   0.290E-01 -.114E-01 0.267E+00
   -.108E+02 0.508E+00 0.354E+02   0.108E+02 -.549E+00 -.357E+02   0.235E-01 0.126E-01 -.346E-01   -.182E-01 0.278E-01 0.286E+00
   0.639E+01 -.574E+00 -.404E+02   -.645E+01 0.568E+00 0.401E+02   0.395E-01 -.143E-02 0.496E-02   0.258E-01 0.801E-02 0.278E+00
   -.661E+01 -.112E+01 0.455E+02   0.665E+01 0.116E+01 -.457E+02   -.256E-01 -.151E-01 0.437E-03   -.125E-01 -.209E-01 0.277E+00
   0.659E+01 0.112E+01 -.460E+02   -.664E+01 -.114E+01 0.457E+02   0.256E-01 0.163E-01 0.735E-03   0.261E-01 0.237E-02 0.278E+00
   -.588E+02 -.101E+01 -.200E+04   0.593E+02 0.996E+00 0.200E+04   -.536E+00 0.383E-03 -.345E+00   -.176E-01 0.178E-01 0.653E-01
   0.145E+03 -.507E+00 -.202E+04   -.145E+03 0.521E+00 0.202E+04   -.201E+00 -.153E-01 0.803E+00   0.170E-03 0.210E-02 0.625E-01
   0.631E+02 -.243E+02 -.199E+04   -.626E+02 0.244E+02 0.199E+04   -.438E+00 -.138E+00 0.895E+00   0.166E-02 0.187E-01 0.640E-01
   0.150E+03 -.146E+02 -.202E+04   -.150E+03 0.145E+02 0.202E+04   -.322E+00 0.939E-01 0.785E+00   0.384E-02 0.273E-01 0.536E-01
   0.630E+02 0.256E+02 -.199E+04   -.626E+02 -.258E+02 0.199E+04   -.421E+00 0.142E+00 0.911E+00   -.657E-02 -.339E-01 0.727E-01
   0.144E+03 0.150E+02 -.202E+04   -.144E+03 -.149E+02 0.202E+04   -.310E+00 -.773E-01 0.779E+00   0.872E-02 -.277E-01 0.539E-01
   -.104E+03 0.465E+00 -.941E+03   0.111E+03 -.468E+00 0.934E+03   -.751E+01 0.208E-02 0.683E+01   0.105E-01 0.199E-02 -.862E-02
   0.103E+03 -.474E+00 0.942E+03   -.110E+03 0.475E+00 -.935E+03   0.750E+01 -.956E-03 -.682E+01   0.269E-01 -.752E-03 0.789E-03
   0.123E+02 -.970E-01 -.174E+04   -.337E+02 0.128E+00 0.178E+04   0.214E+02 -.344E-01 -.422E+02   -.507E-01 0.339E-02 0.548E-02
   -.119E+02 0.823E-01 0.174E+04   0.331E+02 -.113E+00 -.178E+04   -.213E+02 0.334E-01 0.421E+02   0.141E-01 -.126E-02 0.130E-01
 -----------------------------------------------------------------------------------------------
   -.135E+00 -.314E-02 -.105E+02   0.355E-13 -.439E-13 -.682E-12   0.151E+00 0.399E-01 -.102E+00   -.192E-01 0.434E-02 0.106E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.09933      0.83242      9.00457        -0.001719      0.000120     -0.001500
      9.67616      0.83502      9.00796        -0.001019     -0.000603      0.000945
      3.10072      3.53229      8.99002        -0.001310     -0.000542     -0.002099
      9.69812      3.49875      8.97101        -0.000389      0.000403     -0.003909
      3.09920      6.21552      8.91750        -0.000596      0.000893      0.002699
      9.70237      6.24040      8.97613         0.000486     -0.000814     -0.004345
      5.29464      0.84353     12.16591         0.000066      0.001102      0.001381
     11.89614      0.83472     12.16094         0.000665     -0.000290      0.000950
      5.29483      3.51863     12.15758        -0.000725      0.000425      0.001163
     11.88899      3.52384     12.14508        -0.000574     -0.000647      0.002008
      5.29259      6.21513     12.13696        -0.000710     -0.000730     -0.000241
     11.88536      6.21536     12.14993         0.000257     -0.000117     -0.000061
      0.88607      0.79561     15.25528        -0.004619     -0.001586     -0.002502
      7.48756      0.83201     15.20238         0.002658      0.000813      0.001939
      0.88221      3.55901     15.26407        -0.004212      0.002229     -0.002993
      7.49316      3.52652     15.20542         0.001428     -0.000537      0.000365
      0.91322      6.21393     15.19155         0.002598      0.000336     -0.001025
      7.52267      6.21203     15.20761        -0.001553      0.000898     -0.002403
      5.30680      0.83864      7.55815         0.001073     -0.000984     -0.000071
     11.91615      0.83653      7.57413        -0.003482     -0.000270     -0.001343
      5.33635      3.52416      7.56028        -0.001859      0.000496     -0.002597
     11.94740      3.49108      7.50170        -0.002500      0.002616     -0.001230
      5.34193      6.21869      7.56332        -0.002709     -0.000780     -0.004075
     11.94348      6.25447      7.51059        -0.001782     -0.003185     -0.001727
      0.94418      0.83527     10.61575        -0.000503      0.000520      0.001929
      7.53694      0.83560     10.62876         0.000343      0.000668      0.001668
      0.94054      3.52680     10.62057         0.000623      0.000522      0.000386
      7.53468      3.53209     10.60807        -0.000133     -0.000659      0.001123
      0.93336      6.21592     10.60468        -0.000518      0.000147      0.001562
      7.53483      6.20718     10.59981        -0.001002     -0.000743      0.000675
      3.12711      0.80978     13.78969         0.001011      0.000578      0.001376
      9.73028      0.83521     13.84822         0.001598     -0.000834     -0.001903
      3.13133      3.55140     13.79473         0.002264     -0.000062      0.001089
      9.72877      3.51841     13.77555         0.002021      0.000469      0.001384
      3.15328      6.21538     13.75768         0.000353      0.000613     -0.001572
      9.73015      6.21829     13.76112         0.003242     -0.000015      0.000954
      5.30312      2.18466      9.84562        -0.001260      0.000035      0.000075
     11.88750      2.18515      9.84737        -0.002442      0.000905      0.000756
      5.30331      4.86749      9.83953        -0.000880     -0.001171      0.000490
     11.90954      4.87289      9.83343        -0.001414     -0.000897      0.001273
      5.30443      7.56000      9.84480         0.000609      0.000132      0.000902
     11.88840      7.55408      9.84055        -0.002301      0.000106      0.001182
      0.91995      2.17769     12.93224         0.001757      0.000847      0.000620
      7.52613      2.18330     12.92620         0.000483      0.001138      0.000970
      0.94204      4.86540     12.91835         0.002137     -0.000827      0.001501
      7.52638      4.86611     12.92012         0.000666     -0.000197      0.001515
      0.94106      7.56689     12.92511         0.001910      0.000047      0.001335
      7.52508      7.56119     12.92097        -0.001021      0.000062      0.000768
      0.88871      2.19392      8.27670        -0.000040     -0.000775      0.000543
      7.47114      2.15810      8.28194        -0.001143     -0.000873      0.003024
      0.93271      4.86465      8.26969         0.000247      0.000054     -0.002648
      7.54079      4.87309      8.10206        -0.005708     -0.000734      0.002220
      0.90008      7.55544      8.27902        -0.000557      0.000381      0.000243
      7.47865      7.58432      8.27301         0.000062     -0.000027      0.000866
      3.11994      2.18322     11.36217        -0.000872      0.000020      0.001874
      9.72370      2.16186     11.39792         0.001776      0.000168      0.002268
      3.10581      4.88865     11.36774        -0.002352     -0.000643      0.001428
      9.70956      4.86741     11.40351         0.000988      0.000029      0.001275
      3.11596      7.54112     11.34374        -0.000448      0.001116      0.001561
      9.71351      7.57979     11.42190         0.000644     -0.000691      0.001362
      5.28865      2.17738     14.66378         0.000243      0.000799     -0.003522
     11.89676      2.18590     14.49607         0.000748     -0.000022      0.000877
      5.35830      4.89225     14.48374         0.002145     -0.000017     -0.006029
     11.94083      4.85653     14.48896         0.002447      0.000603     -0.002756
      5.35089      7.53642     14.49267         0.000709      0.001035     -0.003592
     11.92931      7.56554     14.48662         0.002443     -0.000203     -0.002275
      3.36744      2.17973     15.31590         0.052401      0.000448     -0.055125
      9.46094      4.87030      7.45106         0.021733     -0.000899     -0.039450
      2.61026      2.18200     16.31917        -0.026727     -0.000881      0.073122
     10.21922      4.86802      6.44524        -0.035752      0.000489      0.025344
 -----------------------------------------------------------------------------------
    total drift:                               -0.002825      0.041076     -0.010924


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


  FORCES: max atom, RMS     0.077859    0.015271
  FORCE total and by dimension    0.127769    0.073122
 Steepest descent step on ions:
 trial-energy change:   -0.000016  1 .order    0.000008   -0.000167    0.000183
  (g-gl).g = 0.167E-03      g.g   = 0.167E-03  gl.gl    = 0.000E+00
 g(Force)  = 0.167E-03   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.47788  (harmonic =   0.47788) maximal distance =0.00055315
 next E    =  -481.373858   (d E  =  -0.00004)


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


    WAVPRE:  VPU time    0.25: CPU time    0.25
    FEWALD:  VPU time    0.05: CPU time    0.05
    ORTHCH:  VPU time  101.14: CPU time  101.95
     LOOP+:  VPU time 4075.54: CPU time 4105.07


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


    POTLOK:  VPU time    0.71: CPU time    0.72
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  689.15: CPU time  694.13
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    5.23: CPU time    5.27
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  695.18: CPU time  700.19

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.4813738E+03  (-0.1027557E-02)
 number of electron  613.9999874 magnetization 
 augmentation part   238.1776873 magnetization 

 Broyden mixing:
  rms(total) = 0.34288E-02    rms(broyden)= 0.34274E-02
  rms(prec ) = 0.52943E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.27631319
  -1/2 Hartree   DENC   =   -225759.87418798
  -V(xc)+E(xc)   XCENC  =     -1063.27493316
  PAW double counting   =     36095.52813758   -33456.59125924
  entropy T*S    EENTRO =        -0.02244079
  eigenvalues    EBANDS =     -1929.06099509
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37383487 eV

  energy without entropy =     -481.35139408  energy(sigma->0) =     -481.36635460


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




----------------------------------------- Iteration    3(   2)  ---------------------------------------


    POTLOK:  VPU time    0.64: CPU time    0.65
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1198.55: CPU time 1207.21
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    6.52: CPU time    6.57
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time 1205.79: CPU time 1214.50

 eigenvalue-minimisations  :  7088
 total energy-change (2. order) :-0.1446607E-02  (-0.2191292E-03)
 number of electron  613.9999874 magnetization 
 augmentation part   238.1764228 magnetization 

 Broyden mixing:
  rms(total) = 0.37633E-01    rms(broyden)= 0.37633E-01
  rms(prec ) = 0.65736E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0701
  0.0701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.27631319
  -1/2 Hartree   DENC   =   -225759.97611804
  -V(xc)+E(xc)   XCENC  =     -1063.27559381
  PAW double counting   =     36095.53340212   -33456.59682871
  entropy T*S    EENTRO =        -0.02292076
  eigenvalues    EBANDS =     -1928.95906609
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37528147 eV

  energy without entropy =     -481.35236071  energy(sigma->0) =     -481.36764122


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




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


    POTLOK:  VPU time    0.71: CPU time    0.72
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time 1082.07: CPU time 1089.80
    DOS   :  VPU time    0.00: CPU time   -0.00
    CHARGE:  VPU time    6.45: CPU time    6.49
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time 1089.31: CPU time 1097.10

 eigenvalue-minimisations  :  6304
 total energy-change (2. order) : 0.1362574E-02  (-0.1533525E-03)
 number of electron  613.9999874 magnetization 
 augmentation part   238.1766351 magnetization 

 Broyden mixing:
  rms(total) = 0.71299E-02    rms(broyden)= 0.71291E-02
  rms(prec ) = 0.11474E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1171
  0.0656  0.1686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.27631319
  -1/2 Hartree   DENC   =   -225759.93175212
  -V(xc)+E(xc)   XCENC  =     -1063.27548288
  PAW double counting   =     36095.52847001   -33456.59180233
  entropy T*S    EENTRO =        -0.02258478
  eigenvalues    EBANDS =     -1929.00261061
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37391890 eV

  energy without entropy =     -481.35133412  energy(sigma->0) =     -481.36639064


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




----------------------------------------- Iteration    3(   4)  ---------------------------------------


    POTLOK:  VPU time    0.70: CPU time    0.71
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  772.73: CPU time  778.44
    DOS   :  VPU time   -0.00: CPU time   -0.00
    CHARGE:  VPU time    5.93: CPU time    5.97
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time  779.45: CPU time  785.20

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) : 0.4662913E-04  (-0.1595444E-04)
 number of electron  613.9999874 magnetization 
 augmentation part   238.1769622 magnetization 

 Broyden mixing:
  rms(total) = 0.28080E-02    rms(broyden)= 0.28078E-02
  rms(prec ) = 0.44391E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2718
  0.6539  0.0603  0.1012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.27631319
  -1/2 Hartree   DENC   =   -225759.88705763
  -V(xc)+E(xc)   XCENC  =     -1063.27536338
  PAW double counting   =     36095.52203154   -33456.58539765
  entropy T*S    EENTRO =        -0.02240140
  eigenvalues    EBANDS =     -1929.04752757
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37387227 eV

  energy without entropy =     -481.35147087  energy(sigma->0) =     -481.36640514


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




----------------------------------------- Iteration    3(   5)  ---------------------------------------


    POTLOK:  VPU time    0.64: CPU time    0.65
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time  452.05: CPU time  455.17
    DOS   :  VPU time   -0.00: CPU time   -0.00
    ------------------------------------------
      LOOP:  VPU time  452.76: CPU time  455.88

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.3967267E-05  (-0.5289170E-05)
 number of electron  613.9999874 magnetization 
 augmentation part   238.1769622 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1982.57798826
  Ewald energy   TEWEN  =    181798.27631319
  -1/2 Hartree   DENC   =   -225759.83117759
  -V(xc)+E(xc)   XCENC  =     -1063.27519642
  PAW double counting   =     36095.50288175   -33456.56649623
  entropy T*S    EENTRO =        -0.02255909
  eigenvalues    EBANDS =     -1929.10317246
  atomic energy  EATOM  =     41851.06754236
  ---------------------------------------------------
  free energy    TOTEN  =      -481.37387624 eV

  energy without entropy =     -481.35131715  energy(sigma->0) =     -481.36635654


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




 average (electrostatic) potential at core
  the test charge radii are     1.1806  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.2415       2 -55.2691       3 -55.2566       4 -55.3379       5 -55.1882
       6 -55.3523       7 -55.4607       8 -55.5129       9 -55.4744      10 -55.5482
      11 -55.5225      12 -55.5313      13 -54.9011      14 -54.8739      15 -54.9008
      16 -54.8372      17 -54.8693      18 -54.8295      19 -54.8281      20 -54.8700
      21 -54.8361      22 -54.9011      23 -54.8730      24 -54.9017      25 -55.5313
      26 -55.5219      27 -55.5485      28 -55.4741      29 -55.5135      30 -55.4605
      31 -55.3516      32 -55.1881      33 -55.3371      34 -55.2568      35 -55.2693
      36 -55.2419      37 -55.5284      38 -55.5454      39 -55.4221      40 -55.4630
      41 -55.5374      42 -55.5305      43 -55.4615      44 -55.4224      45 -55.5448
      46 -55.5293      47 -55.5298      48 -55.5382      49 -55.1447      50 -55.1417
      51 -55.1542      52 -55.1791      53 -55.1623      54 -55.1208      55 -55.5353
      56 -55.5013      57 -55.5011      58 -55.5359      59 -55.4981      60 -55.4984
      61 -55.1787      62 -55.1524      63 -55.1429      64 -55.1440      65 -55.1221
      66 -55.1610      67 -56.8763      68 -56.8745      69 -77.2598      70 -77.2534



 E-fermi :  -0.1195     XC(G=0):  -6.1253     alpha+bet : -5.6070
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3853      2.00000
      2     -22.3709      2.00000
      3     -10.5213      2.00000
      4     -10.5196      2.00000
      5      -7.5981      2.00000
      6      -7.4870      2.00000
      7      -7.1794      2.00000
      8      -6.8568      2.00000
      9      -6.8372      2.00000
     10      -6.7260      2.00000
     11      -6.7190      2.00000
     12      -6.4581      2.00000
     13      -6.3361      2.00000
     14      -6.0148      2.00000
     15      -5.9600      2.00000
     16      -5.9469      2.00000
     17      -5.6737      2.00000
     18      -5.6720      2.00000
     19      -5.6105      2.00000
     20      -5.5925      2.00000
     21      -5.5855      2.00000
     22      -5.5844      2.00000
     23      -5.5637      2.00000
     24      -5.5616      2.00000
     25      -5.5528      2.00000
     26      -5.5434      2.00000
     27      -5.5259      2.00000
     28      -5.5081      2.00000
     29      -5.4842      2.00000
     30      -5.4633      2.00000
     31      -5.4571      2.00000
     32      -5.4420      2.00000
     33      -5.4222      2.00000
     34      -5.3046      2.00000
     35      -5.2982      2.00000
     36      -5.2904      2.00000
     37      -5.2675      2.00000
     38      -5.2646      2.00000
     39      -5.2258      2.00000
     40      -5.2221      2.00000
     41      -5.2120      2.00000
     42      -5.1882      2.00000
     43      -5.1644      2.00000
     44      -5.1444      2.00000
     45      -5.1164      2.00000
     46      -5.1027      2.00000
     47      -5.0607      2.00000
     48      -5.0576      2.00000
     49      -5.0506      2.00000
     50      -5.0313      2.00000
     51      -4.9855      2.00000
     52      -4.9788      2.00000
     53      -4.9151      2.00000
     54      -4.8993      2.00000
     55      -4.8697      2.00000
     56      -4.8666      2.00000
     57      -4.8612      2.00000
     58      -4.8568      2.00000
     59      -4.8289      2.00000
     60      -4.8238      2.00000
     61      -4.8231      2.00000
     62      -4.8179      2.00000
     63      -4.8000      2.00000
     64      -4.7868      2.00000
     65      -4.7805      2.00000
     66      -4.7651      2.00000
     67      -4.7455      2.00000
     68      -4.7237      2.00000
     69      -4.7032      2.00000
     70      -4.6766      2.00000
     71      -4.6508      2.00000
     72      -4.6383      2.00000
     73      -4.6353      2.00000
     74      -4.6215      2.00000
     75      -4.5786      2.00000
     76      -4.5658      2.00000
     77      -4.5566      2.00000
     78      -4.5091      2.00000
     79      -4.5088      2.00000
     80      -4.4743      2.00000
     81      -4.4720      2.00000
     82      -4.3409      2.00000
     83      -4.3345      2.00000
     84      -4.3074      2.00000
     85      -4.2891      2.00000
     86      -4.2457      2.00000
     87      -4.2352      2.00000
     88      -4.2125      2.00000
     89      -4.1803      2.00000
     90      -4.1676      2.00000
     91      -4.1474      2.00000
     92      -4.1286      2.00000
     93      -4.1272      2.00000
     94      -4.0836      2.00000
     95      -4.0124      2.00000
     96      -4.0108      2.00000
     97      -3.9286      2.00000
     98      -3.9158      2.00000
     99      -3.9074      2.00000
    100      -3.8751      2.00000
    101      -3.8362      2.00000
    102      -3.7991      2.00000
    103      -3.7521      2.00000
    104      -3.7475      2.00000
    105      -3.7154      2.00000
    106      -3.6860      2.00000
    107      -3.6526      2.00000
    108      -3.6339      2.00000
    109      -3.5831      2.00000
    110      -3.5776      2.00000
    111      -3.5696      2.00000
    112      -3.5589      2.00000
    113      -3.5540      2.00000
    114      -3.5429      2.00000
    115      -3.5262      2.00000
    116      -3.4884      2.00000
    117      -3.4798      2.00000
    118      -3.4724      2.00000
    119      -3.4626      2.00000
    120      -3.4332      2.00000
    121      -3.3932      2.00000
    122      -3.3781      2.00000
    123      -3.3599      2.00000
    124      -3.3374      2.00000
    125      -3.3250      2.00000
    126      -3.3200      2.00000
    127      -3.3089      2.00000
    128      -3.2731      2.00000
    129      -3.2716      2.00000
    130      -3.2470      2.00000
    131      -3.2448      2.00000
    132      -3.2228      2.00000
    133      -3.1931      2.00000
    134      -3.1791      2.00000
    135      -3.1170      2.00000
    136      -3.1076      2.00000
    137      -3.0918      2.00000
    138      -3.0814      2.00000
    139      -3.0781      2.00000
    140      -3.0746      2.00000
    141      -3.0721      2.00000
    142      -3.0435      2.00000
    143      -3.0317      2.00000
    144      -3.0057      2.00000
    145      -3.0028      2.00000
    146      -2.9552      2.00000
    147      -2.9450      2.00000
    148      -2.9378      2.00000
    149      -2.9269      2.00000
    150      -2.9161      2.00000
    151      -2.9054      2.00000
    152      -2.8842      2.00000
    153      -2.8806      2.00000
    154      -2.8461      2.00000
    155      -2.8460      2.00000
    156      -2.8309      2.00000
    157      -2.8239      2.00000
    158      -2.8093      2.00000
    159      -2.8031      2.00000
    160      -2.7719      2.00000
    161      -2.7570      2.00000
    162      -2.7321      2.00000
    163      -2.6682      2.00000
    164      -2.6665      2.00000
    165      -2.6515      2.00000
    166      -2.6408      2.00000
    167      -2.6402      2.00000
    168      -2.6332      2.00000
    169      -2.6194      2.00000
    170      -2.5877      2.00000
    171      -2.5792      2.00000
    172      -2.5524      2.00000
    173      -2.5349      2.00000
    174      -2.5210      2.00000
    175      -2.5126      2.00000
    176      -2.5073      2.00000
    177      -2.4910      2.00000
    178      -2.4681      2.00000
    179      -2.4429      2.00000
    180      -2.4421      2.00000
    181      -2.4321      2.00000
    182      -2.4273      2.00000
    183      -2.4177      2.00000
    184      -2.3866      2.00000
    185      -2.3713      2.00000
    186      -2.3557      2.00000
    187      -2.3452      2.00000
    188      -2.3319      2.00000
    189      -2.2925      2.00000
    190      -2.2481      2.00000
    191      -2.2445      2.00000
    192      -2.2282      2.00000
    193      -2.2178      2.00000
    194      -2.2165      2.00000
    195      -2.2097      2.00000
    196      -2.1881      2.00000
    197      -2.1556      2.00000
    198      -2.1435      2.00000
    199      -2.1271      2.00000
    200      -2.1192      2.00000
    201      -2.0840      2.00000
    202      -2.0470      2.00000
    203      -2.0462      2.00000
    204      -2.0061      2.00000
    205      -1.9887      2.00000
    206      -1.9613      2.00000
    207      -1.9489      2.00000
    208      -1.9256      2.00000
    209      -1.9182      2.00000
    210      -1.8977      2.00000
    211      -1.8417      2.00000
    212      -1.8369      2.00000
    213      -1.8194      2.00000
    214      -1.7959      2.00000
    215      -1.7737      2.00000
    216      -1.7724      2.00000
    217      -1.7461      2.00000
    218      -1.7388      2.00000
    219      -1.6837      2.00000
    220      -1.6805      2.00000
    221      -1.6771      2.00000
    222      -1.6607      2.00000
    223      -1.6275      2.00000
    224      -1.6174      2.00000
    225      -1.5930      2.00000
    226      -1.5794      2.00000
    227      -1.5728      2.00000
    228      -1.5268      2.00000
    229      -1.5254      2.00000
    230      -1.5099      2.00000
    231      -1.5024      2.00000
    232      -1.4793      2.00000
    233      -1.4296      2.00000
    234      -1.4168      2.00000
    235      -1.3549      2.00000
    236      -1.3378      2.00000
    237      -1.3215      2.00000
    238      -1.2995      2.00000
    239      -1.2928      2.00000
    240      -1.2585      2.00000
    241      -1.2388      2.00000
    242      -1.2339      2.00000
    243      -1.2293      2.00000
    244      -1.2255      2.00000
    245      -1.2003      2.00000
    246      -1.1822      2.00000
    247      -1.1776      2.00000
    248      -1.1600      2.00000
    249      -1.1552      2.00000
    250      -1.1529      2.00000
    251      -1.1358      2.00000
    252      -1.0552      2.00000
    253      -1.0511      2.00000
    254      -1.0377      2.00000
    255      -0.9853      2.00000
    256      -0.9690      2.00000
    257      -0.9528      2.00000
    258      -0.9205      2.00000
    259      -0.9056      2.00000
    260      -0.8975      2.00000
    261      -0.8686      2.00000
    262      -0.8637      2.00000
    263      -0.8618      2.00000
    264      -0.8496      2.00000
    265      -0.8418      2.00000
    266      -0.8248      2.00001
    267      -0.7982      2.00002
    268      -0.7867      2.00003
    269      -0.7494      2.00008
    270      -0.7062      2.00027
    271      -0.6867      2.00045
    272      -0.6824      2.00051
    273      -0.6690      2.00071
    274      -0.6589      2.00092
    275      -0.5996      2.00357
    276      -0.5911      2.00427
    277      -0.5845      2.00489
    278      -0.5727      2.00617
    279      -0.5590      2.00803
    280      -0.5575      2.00826
    281      -0.5452      2.01032
    282      -0.5336      2.01264
    283      -0.5126      2.01785
    284      -0.4857      2.02653
    285      -0.4717      2.03195
    286      -0.4543      2.03939
    287      -0.4398      2.04600
    288      -0.4320      2.04960
    289      -0.4206      2.05482
    290      -0.4113      2.05887
    291      -0.3995      2.06354
    292      -0.3910      2.06640
    293      -0.3850      2.06809
    294      -0.3745      2.07019
    295      -0.3681      2.07081
    296      -0.3588      2.07066
    297      -0.3330      2.06155
    298      -0.3143      2.04439
    299      -0.2700      1.95385
    300      -0.2650      1.93817
    301      -0.2460      1.86815
    302      -0.2359      1.82351
    303      -0.2238      1.76324
    304      -0.1838      1.51439
    305      -0.1645      1.37032
    306      -0.1537      1.28493
    307      -0.1341      1.12365
    308      -0.1315      1.10155
    309      -0.1075      0.89831
    310      -0.1032      0.86293
    311      -0.0898      0.75153
    312      -0.0611      0.52857
    313      -0.0469      0.42806
    314      -0.0340      0.34432
    315      -0.0247      0.28912
    316      -0.0090      0.20469
    317       0.0166      0.09417
    318       0.0257      0.06286
    319       0.0306      0.04751
    320       0.0371      0.02891
    321       0.0573     -0.01701
    322       0.0717     -0.03993
    323       0.0792     -0.04890
    324       0.0807     -0.05041
    325       0.1115     -0.06928
    326       0.1124     -0.06947
    327       0.1435     -0.06870
    328       0.1528     -0.06617
    329       0.1805     -0.05529
    330       0.1884     -0.05172
    331       0.2128     -0.04052
    332       0.2261     -0.03469
    333       0.2532     -0.02424
    334       0.2564     -0.02314
    335       0.2712     -0.01854
    336       0.2921     -0.01321
    337       0.2939     -0.01279
    338       0.3020     -0.01113
    339       0.3082     -0.00996
    340       0.3464     -0.00480
    341       0.3750     -0.00262
    342       0.3826     -0.00221
    343       0.3857     -0.00206
    344       0.4059     -0.00129
    345       0.4079     -0.00123
    346       0.4366     -0.00060
    347       0.4415     -0.00053
    348       0.4463     -0.00047
    349       0.4534     -0.00039
    350       0.4735     -0.00023
    351       0.4820     -0.00018
    352       0.4825     -0.00018
    353       0.4879     -0.00015
    354       0.4927     -0.00013
    355       0.5293     -0.00004
    356       0.5470     -0.00003
    357       0.5635     -0.00002
    358       0.5994     -0.00000
    359       0.7095     -0.00000
    360       0.7431     -0.00000
    361       0.7469     -0.00000
    362       0.8064     -0.00000
    363       0.9272     -0.00000
    364       1.1719     -0.00000
    365       1.2393     -0.00000
    366       1.4526     -0.00000
    367       1.5787     -0.00000
    368       1.5964     -0.00000

 k-point   2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3853      2.00000
      2     -22.3709      2.00000
      3     -10.5211      2.00000
      4     -10.5198      2.00000
      5      -7.5602      2.00000
      6      -7.4977      2.00000
      7      -7.1223      2.00000
      8      -6.9236      2.00000
      9      -6.8293      2.00000
     10      -6.7735      2.00000
     11      -6.7261      2.00000
     12      -6.7192      2.00000
     13      -6.0058      2.00000
     14      -5.9438      2.00000
     15      -5.9111      2.00000
     16      -5.8986      2.00000
     17      -5.7578      2.00000
     18      -5.6776      2.00000
     19      -5.6270      2.00000
     20      -5.6221      2.00000
     21      -5.6128      2.00000
     22      -5.6026      2.00000
     23      -5.5700      2.00000
     24      -5.5564      2.00000
     25      -5.5520      2.00000
     26      -5.5368      2.00000
     27      -5.5291      2.00000
     28      -5.5117      2.00000
     29      -5.4756      2.00000
     30      -5.4734      2.00000
     31      -5.4302      2.00000
     32      -5.4246      2.00000
     33      -5.3844      2.00000
     34      -5.3466      2.00000
     35      -5.3449      2.00000
     36      -5.3029      2.00000
     37      -5.2740      2.00000
     38      -5.2602      2.00000
     39      -5.2334      2.00000
     40      -5.2287      2.00000
     41      -5.2119      2.00000
     42      -5.2086      2.00000
     43      -5.2047      2.00000
     44      -5.1301      2.00000
     45      -5.1108      2.00000
     46      -5.0925      2.00000
     47      -5.0753      2.00000
     48      -5.0730      2.00000
     49      -5.0603      2.00000
     50      -5.0319      2.00000
     51      -5.0035      2.00000
     52      -5.0014      2.00000
     53      -4.9686      2.00000
     54      -4.9584      2.00000
     55      -4.9517      2.00000
     56      -4.9145      2.00000
     57      -4.9064      2.00000
     58      -4.8690      2.00000
     59      -4.8526      2.00000
     60      -4.8411      2.00000
     61      -4.8299      2.00000
     62      -4.8137      2.00000
     63      -4.7906      2.00000
     64      -4.7530      2.00000
     65      -4.7404      2.00000
     66      -4.7339      2.00000
     67      -4.6716      2.00000
     68      -4.6508      2.00000
     69      -4.6253      2.00000
     70      -4.5964      2.00000
     71      -4.5801      2.00000
     72      -4.5766      2.00000
     73      -4.5464      2.00000
     74      -4.5362      2.00000
     75      -4.5256      2.00000
     76      -4.5181      2.00000
     77      -4.4747      2.00000
     78      -4.4676      2.00000
     79      -4.4631      2.00000
     80      -4.4548      2.00000
     81      -4.4181      2.00000
     82      -4.3785      2.00000
     83      -4.3687      2.00000
     84      -4.3520      2.00000
     85      -4.3320      2.00000
     86      -4.2865      2.00000
     87      -4.2741      2.00000
     88      -4.2029      2.00000
     89      -4.1908      2.00000
     90      -4.1573      2.00000
     91      -4.1463      2.00000
     92      -4.1023      2.00000
     93      -4.0907      2.00000
     94      -4.0405      2.00000
     95      -4.0309      2.00000
     96      -3.9722      2.00000
     97      -3.9697      2.00000
     98      -3.9468      2.00000
     99      -3.9136      2.00000
    100      -3.8986      2.00000
    101      -3.8748      2.00000
    102      -3.8685      2.00000
    103      -3.8343      2.00000
    104      -3.8101      2.00000
    105      -3.7935      2.00000
    106      -3.7755      2.00000
    107      -3.7279      2.00000
    108      -3.6637      2.00000
    109      -3.6035      2.00000
    110      -3.5867      2.00000
    111      -3.5723      2.00000
    112      -3.5611      2.00000
    113      -3.5532      2.00000
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    270      -0.7096      2.00025
    271      -0.6932      2.00038
    272      -0.6760      2.00060
    273      -0.6725      2.00065
    274      -0.6670      2.00075
    275      -0.6597      2.00090
    276      -0.6346      2.00164
    277      -0.6172      2.00244
    278      -0.6042      2.00324
    279      -0.5617      2.00763
    280      -0.5474      2.00993
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    282      -0.5341      2.01253
    283      -0.5218      2.01540
    284      -0.4996      2.02175
    285      -0.4850      2.02679
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    287      -0.4576      2.03790
    288      -0.4290      2.05098
    289      -0.4116      2.05875
    290      -0.3805      2.06914
    291      -0.3695      2.07073
    292      -0.3611      2.07083
    293      -0.3588      2.07066
    294      -0.3447      2.06748
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    296      -0.3090      2.03762
    297      -0.3053      2.03220
    298      -0.2981      2.02034
    299      -0.2801      1.98162
    300      -0.2676      1.94651
    301      -0.2630      1.93165
    302      -0.2524      1.89360
    303      -0.2350      1.81937
    304      -0.2142      1.71056
    305      -0.2050      1.65548
    306      -0.1936      1.58165
    307      -0.1720      1.42780
    308      -0.1626      1.35530
    309      -0.1355      1.13538
    310      -0.1242      1.03981
    311      -0.1232      1.03166
    312      -0.1072      0.89628
    313      -0.0823      0.69097
    314      -0.0680      0.58017
    315      -0.0622      0.53653
    316      -0.0434      0.40511
    317      -0.0414      0.39136
    318      -0.0120      0.22017
    319      -0.0066      0.19301
    320       0.0103      0.11831
    321       0.0288      0.05306
    322       0.0321      0.04292
    323       0.0505     -0.00357
    324       0.0595     -0.02109
    325       0.0792     -0.04888
    326       0.1034     -0.06658
    327       0.1367     -0.07002
    328       0.1451     -0.06833
    329       0.1488     -0.06735
    330       0.1707     -0.05953
    331       0.1728     -0.05867
    332       0.2009     -0.04597
    333       0.2169     -0.03870
    334       0.2220     -0.03645
    335       0.2528     -0.02436
    336       0.2614     -0.02150
    337       0.2986     -0.01181
    338       0.3084     -0.00993
    339       0.3163     -0.00859
    340       0.3306     -0.00657
    341       0.3589     -0.00371
    342       0.3778     -0.00246
    343       0.4148     -0.00104
    344       0.4189     -0.00094
    345       0.4346     -0.00064
    346       0.4543     -0.00038
    347       0.4621     -0.00031
    348       0.4958     -0.00012
    349       0.5111     -0.00008
    350       0.5285     -0.00005
    351       0.5472     -0.00003
    352       0.5535     -0.00002
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 k-point   3 :       0.0000    0.3333    0.0000
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      2     -22.3709      2.00000
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     13      -6.1996      2.00000
     14      -6.0790      2.00000
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     16      -5.8663      2.00000
     17      -5.7529      2.00000
     18      -5.7264      2.00000
     19      -5.7223      2.00000
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     21      -5.6929      2.00000
     22      -5.6672      2.00000
     23      -5.6161      2.00000
     24      -5.5765      2.00000
     25      -5.5605      2.00000
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     27      -5.4186      2.00000
     28      -5.3675      2.00000
     29      -5.3573      2.00000
     30      -5.3485      2.00000
     31      -5.3167      2.00000
     32      -5.3036      2.00000
     33      -5.2946      2.00000
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     40      -5.1830      2.00000
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    271      -0.8009      2.00002
    272      -0.7817      2.00003
    273      -0.7512      2.00007
    274      -0.7386      2.00011
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    276      -0.7288      2.00014
    277      -0.6981      2.00034
    278      -0.6842      2.00048
    279      -0.6669      2.00075
    280      -0.6443      2.00131
    281      -0.6249      2.00205
    282      -0.6085      2.00295
    283      -0.5931      2.00409
    284      -0.5798      2.00536
    285      -0.5393      2.01146
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    287      -0.4697      2.03276
    288      -0.4574      2.03799
    289      -0.4267      2.05203
    290      -0.4210      2.05462
    291      -0.3968      2.06449
    292      -0.3609      2.07082
    293      -0.3364      2.06363
    294      -0.3204      2.05122
    295      -0.2850      1.99354
    296      -0.2721      1.95986
    297      -0.2565      1.90925
    298      -0.2164      1.72312
    299      -0.2119      1.69708
    300      -0.1931      1.57871
    301      -0.1777      1.46988
    302      -0.1774      1.46834
    303      -0.1557      1.30119
    304      -0.1463      1.22473
    305      -0.1211      1.01364
    306      -0.1157      0.96831
    307      -0.1042      0.87107
    308      -0.0714      0.60551
    309      -0.0519      0.46289
    310      -0.0456      0.41930
    311      -0.0113      0.21650
    312       0.0083      0.12656
    313       0.0212      0.07793
    314       0.0469      0.00448
    315       0.0520     -0.00668
    316       0.0788     -0.04848
    317       0.0990     -0.06449
    318       0.1249     -0.07091
    319       0.1323     -0.07057
    320       0.1354     -0.07020
    321       0.1437     -0.06866
    322       0.1523     -0.06633
    323       0.1649     -0.06190
    324       0.1904     -0.05080
    325       0.1961     -0.04817
    326       0.2050     -0.04408
    327       0.2255     -0.03495
    328       0.2395     -0.02925
    329       0.2468     -0.02651
    330       0.2586     -0.02241
    331       0.3165     -0.00856
    332       0.3224     -0.00768
    333       0.3343     -0.00611
    334       0.3481     -0.00463
    335       0.3731     -0.00273
    336       0.3818     -0.00225
    337       0.3907     -0.00184
    338       0.4232     -0.00085
    339       0.4356     -0.00062
    340       0.4541     -0.00038
    341       0.4572     -0.00035
    342       0.4725     -0.00023
    343       0.5067     -0.00009
    344       0.5189     -0.00006
    345       0.5368     -0.00004
    346       0.5695     -0.00001
    347       0.5784     -0.00001
    348       0.6092     -0.00000
    349       0.6323     -0.00000
    350       0.6835     -0.00000
    351       0.7056     -0.00000
    352       0.7231     -0.00000
    353       0.7435     -0.00000
    354       0.7831     -0.00000
    355       0.8160     -0.00000
    356       0.8924     -0.00000
    357       1.0067     -0.00000
    358       1.1041     -0.00000
    359       1.2168     -0.00000
    360       1.2966     -0.00000
    361       1.3785     -0.00000
    362       1.5287     -0.00000
    363       1.7693     -0.00000
    364       1.8010     -0.00000
    365       1.8314     -0.00000
    366       1.8919     -0.00000
    367       1.9313     -0.00000
    368       2.0461     -0.00000

 k-point   4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -22.3853      2.00000
      2     -22.3709      2.00000
      3     -10.5166      2.00000
      4     -10.5156      2.00000
      5      -7.4864      2.00000
      6      -7.4643      2.00000
      7      -6.9325      2.00000
      8      -6.8542      2.00000
      9      -6.8253      2.00000
     10      -6.7652      2.00000
     11      -6.6960      2.00000
     12      -6.5546      2.00000
     13      -6.1503      2.00000
     14      -5.9603      2.00000
     15      -5.8569      2.00000
     16      -5.7891      2.00000
     17      -5.7244      2.00000
     18      -5.6944      2.00000
     19      -5.6824      2.00000
     20      -5.6636      2.00000
     21      -5.6605      2.00000
     22      -5.6482      2.00000
     23      -5.5850      2.00000
     24      -5.5753      2.00000
     25      -5.5610      2.00000
     26      -5.5185      2.00000
     27      -5.5000      2.00000
     28      -5.4583      2.00000
     29      -5.4050      2.00000
     30      -5.3995      2.00000
     31      -5.3722      2.00000
     32      -5.3657      2.00000
     33      -5.3351      2.00000
     34      -5.3254      2.00000
     35      -5.2893      2.00000
     36      -5.2815      2.00000
     37      -5.2557      2.00000
     38      -5.2482      2.00000
     39      -5.2090      2.00000
     40      -5.1908      2.00000
     41      -5.1758      2.00000
     42      -5.1446      2.00000
     43      -5.1386      2.00000
     44      -5.1083      2.00000
     45      -5.0871      2.00000
     46      -5.0660      2.00000
     47      -5.0531      2.00000
     48      -5.0165      2.00000
     49      -4.9972      2.00000
     50      -4.9837      2.00000
     51      -4.9573      2.00000
     52      -4.9371      2.00000
     53      -4.9278      2.00000
     54      -4.9190      2.00000
     55      -4.8816      2.00000
     56      -4.8709      2.00000
     57      -4.8344      2.00000
     58      -4.8202      2.00000
     59      -4.8094      2.00000
     60      -4.7947      2.00000
     61      -4.7707      2.00000
     62      -4.7660      2.00000
     63      -4.7277      2.00000
     64      -4.7028      2.00000
     65      -4.6952      2.00000
     66      -4.6728      2.00000
     67      -4.6377      2.00000
     68      -4.6293      2.00000
     69      -4.6045      2.00000
     70      -4.5872      2.00000
     71      -4.5645      2.00000
     72      -4.5515      2.00000
     73      -4.5387      2.00000
     74      -4.4970      2.00000
     75      -4.4703      2.00000
     76      -4.4597      2.00000
     77      -4.4154      2.00000
     78      -4.3950      2.00000
     79      -4.3610      2.00000
     80      -4.3499      2.00000
     81      -4.3329      2.00000
     82      -4.3061      2.00000
     83      -4.2752      2.00000
     84      -4.2590      2.00000
     85      -4.2525      2.00000
     86      -4.2322      2.00000
     87      -4.1990      2.00000
     88      -4.1758      2.00000
     89      -4.1396      2.00000
     90      -4.1187      2.00000
     91      -4.1157      2.00000
     92      -4.1041      2.00000
     93      -4.0720      2.00000
     94      -4.0531      2.00000
     95      -4.0221      2.00000
     96      -4.0038      2.00000
     97      -4.0018      2.00000
     98      -3.9789      2.00000
     99      -3.9698      2.00000
    100      -3.9297      2.00000
    101      -3.9239      2.00000
    102      -3.9105      2.00000
    103      -3.8704      2.00000
    104      -3.8318      2.00000
    105      -3.8131      2.00000
    106      -3.7913      2.00000
    107      -3.7768      2.00000
    108      -3.7602      2.00000
    109      -3.7374      2.00000
    110      -3.7172      2.00000
    111      -3.7018      2.00000
    112      -3.6631      2.00000
    113      -3.6365      2.00000
    114      -3.6206      2.00000
    115      -3.5995      2.00000
    116      -3.5933      2.00000
    117      -3.5671      2.00000
    118      -3.5439      2.00000
    119      -3.5354      2.00000
    120      -3.4977      2.00000
    121      -3.4635      2.00000
    122      -3.4482      2.00000
    123      -3.4395      2.00000
    124      -3.4220      2.00000
    125      -3.4025      2.00000
    126      -3.3705      2.00000
    127      -3.3560      2.00000
    128      -3.3414      2.00000
    129      -3.3235      2.00000
    130      -3.2967      2.00000
    131      -3.2900      2.00000
    132      -3.2812      2.00000
    133      -3.2590      2.00000
    134      -3.2477      2.00000
    135      -3.2375      2.00000
    136      -3.2227      2.00000
    137      -3.2054      2.00000
    138      -3.1861      2.00000
    139      -3.1671      2.00000
    140      -3.1552      2.00000
    141      -3.1395      2.00000
    142      -3.1269      2.00000
    143      -3.1023      2.00000
    144      -3.0769      2.00000
    145      -3.0630      2.00000
    146      -3.0505      2.00000
    147      -3.0200      2.00000
    148      -3.0042      2.00000
    149      -2.9890      2.00000
    150      -2.9674      2.00000
    151      -2.9574      2.00000
    152      -2.9376      2.00000
    153      -2.9152      2.00000
    154      -2.9070      2.00000
    155      -2.8762      2.00000
    156      -2.8600      2.00000
    157      -2.8318      2.00000
    158      -2.8210      2.00000
    159      -2.8005      2.00000
    160      -2.7730      2.00000
    161      -2.7608      2.00000
    162      -2.7544      2.00000
    163      -2.7452      2.00000
    164      -2.7327      2.00000
    165      -2.7230      2.00000
    166      -2.7207      2.00000
    167      -2.6983      2.00000
    168      -2.6815      2.00000
    169      -2.6674      2.00000
    170      -2.6592      2.00000
    171      -2.6420      2.00000
    172      -2.6279      2.00000
    173      -2.6144      2.00000
    174      -2.5921      2.00000
    175      -2.5744      2.00000
    176      -2.5648      2.00000
    177      -2.5450      2.00000
    178      -2.5309      2.00000
    179      -2.5085      2.00000
    180      -2.4963      2.00000
    181      -2.4743      2.00000
    182      -2.4641      2.00000
    183      -2.4561      2.00000
    184      -2.4230      2.00000
    185      -2.4097      2.00000
    186      -2.3859      2.00000
    187      -2.3545      2.00000
    188      -2.3440      2.00000
    189      -2.3176      2.00000
    190      -2.3064      2.00000
    191      -2.2885      2.00000
    192      -2.2740      2.00000
    193      -2.2541      2.00000
    194      -2.2329      2.00000
    195      -2.2208      2.00000
    196      -2.2116      2.00000
    197      -2.1958      2.00000
    198      -2.1847      2.00000
    199      -2.1592      2.00000
    200      -2.1325      2.00000
    201      -2.0893      2.00000
    202      -2.0720      2.00000
    203      -2.0515      2.00000
    204      -2.0224      2.00000
    205      -2.0119      2.00000
    206      -2.0014      2.00000
    207      -1.9946      2.00000
    208      -1.9706      2.00000
    209      -1.9188      2.00000
    210      -1.9144      2.00000
    211      -1.8982      2.00000
    212      -1.8828      2.00000
    213      -1.8602      2.00000
    214      -1.8510      2.00000
    215      -1.8412      2.00000
    216      -1.8218      2.00000
    217      -1.8199      2.00000
    218      -1.7913      2.00000
    219      -1.7548      2.00000
    220      -1.7475      2.00000
    221      -1.7308      2.00000
    222      -1.7225      2.00000
    223      -1.7015      2.00000
    224      -1.6861      2.00000
    225      -1.6741      2.00000
    226      -1.6616      2.00000
    227      -1.6192      2.00000
    228      -1.6140      2.00000
    229      -1.5995      2.00000
    230      -1.5837      2.00000
    231      -1.5568      2.00000
    232      -1.5492      2.00000
    233      -1.5341      2.00000
    234      -1.4951      2.00000
    235      -1.4831      2.00000
    236      -1.4647      2.00000
    237      -1.4492      2.00000
    238      -1.4429      2.00000
    239      -1.4274      2.00000
    240      -1.3841      2.00000
    241      -1.3505      2.00000
    242      -1.3476      2.00000
    243      -1.3311      2.00000
    244      -1.3244      2.00000
    245      -1.3015      2.00000
    246      -1.2794      2.00000
    247      -1.2420      2.00000
    248      -1.2349      2.00000
    249      -1.2078      2.00000
    250      -1.1975      2.00000
    251      -1.1908      2.00000
    252      -1.1641      2.00000
    253      -1.1536      2.00000
    254      -1.1206      2.00000
    255      -1.0963      2.00000
    256      -1.0738      2.00000
    257      -1.0613      2.00000
    258      -1.0479      2.00000
    259      -1.0313      2.00000
    260      -0.9997      2.00000
    261      -0.9851      2.00000
    262      -0.9727      2.00000
    263      -0.9412      2.00000
    264      -0.9320      2.00000
    265      -0.9252      2.00000
    266      -0.9060      2.00000
    267      -0.9000      2.00000
    268      -0.8788      2.00000
    269      -0.8534      2.00000
    270      -0.8443      2.00000
    271      -0.8243      2.00001
    272      -0.8124      2.00001
    273      -0.7643      2.00005
    274      -0.7550      2.00007
    275      -0.7343      2.00012
    276      -0.7193      2.00019
    277      -0.7070      2.00026
    278      -0.6911      2.00040
    279      -0.6663      2.00076
    280      -0.6475      2.00121
    281      -0.6229      2.00215
    282      -0.5979      2.00370
    283      -0.5945      2.00398
    284      -0.5716      2.00631
    285      -0.5670      2.00690
    286      -0.5481      2.00980
    287      -0.5162      2.01686
    288      -0.4947      2.02335
    289      -0.4808      2.02836
    290      -0.4705      2.03244
    291      -0.4597      2.03701
    292      -0.4148      2.05736
    293      -0.3831      2.06856
    294      -0.3650      2.07091
    295      -0.3591      2.07068
    296      -0.3531      2.06984
    297      -0.3231      2.05378
    298      -0.2917      2.00806
    299      -0.2673      1.94563
    300      -0.2477      1.87519
    301      -0.2237      1.76275
    302      -0.2058      1.66042
    303      -0.1955      1.59495
    304      -0.1784      1.47516
    305      -0.1735      1.43880
    306      -0.1304      1.09225
    307      -0.1048      0.87583
    308      -0.0993      0.83002
    309      -0.0763      0.64394
    310      -0.0545      0.48060
    311      -0.0467      0.42686
    312      -0.0074      0.19725
    313       0.0024      0.15168
    314       0.0137      0.10517
    315       0.0273      0.05769
    316       0.0310      0.04613
    317       0.0596     -0.02124
    318       0.0736     -0.04235
    319       0.1288     -0.07083
    320       0.1361     -0.07011
    321       0.1523     -0.06632
    322       0.1599     -0.06377
    323       0.1740     -0.05816
    324       0.1909     -0.05057
    325       0.2020     -0.04542
    326       0.2242     -0.03551
    327       0.2323     -0.03210
    328       0.2535     -0.02414
    329       0.2643     -0.02058
    330       0.2873     -0.01430
    331       0.3183     -0.00829
    332       0.3216     -0.00778
    333       0.3369     -0.00580
    334       0.3543     -0.00408
    335       0.3633     -0.00337
    336       0.3975     -0.00157
    337       0.4137     -0.00107
    338       0.4168     -0.00099
    339       0.4338     -0.00065
    340       0.4414     -0.00053
    341       0.4726     -0.00023
    342       0.4854     -0.00016
    343       0.4932     -0.00013
    344       0.5226     -0.00005
    345       0.5775     -0.00001
    346       0.6023     -0.00000
    347       0.6127     -0.00000
    348       0.6344     -0.00000
    349       0.6514     -0.00000
    350       0.6820     -0.00000
    351       0.6900     -0.00000
    352       0.7654     -0.00000
    353       0.7848     -0.00000
    354       0.7885     -0.00000
    355       0.8115     -0.00000
    356       0.9022     -0.00000
    357       1.0288     -0.00000
    358       1.1167     -0.00000
    359       1.2501     -0.00000
    360       1.3491     -0.00000
    361       1.4457     -0.00000
    362       1.5247     -0.00000
    363       1.6756     -0.00000
    364       1.7377     -0.00000
    365       1.8642     -0.00000
    366       1.8869     -0.00000
    367       1.9768     -0.00000
    368       2.1034     -0.00000

 k-point   5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -22.3853      2.00000
      2     -22.3709      2.00000
      3     -10.5166      2.00000
      4     -10.5156      2.00000
      5      -7.4866      2.00000
      6      -7.4641      2.00000
      7      -6.9336      2.00000
      8      -6.8581      2.00000
      9      -6.8215      2.00000
     10      -6.7647      2.00000
     11      -6.6930      2.00000
     12      -6.5569      2.00000
     13      -6.1501      2.00000
     14      -5.9604      2.00000
     15      -5.8572      2.00000
     16      -5.7904      2.00000
     17      -5.7255      2.00000
     18      -5.6962      2.00000
     19      -5.6811      2.00000
     20      -5.6662      2.00000
     21      -5.6551      2.00000
     22      -5.6509      2.00000
     23      -5.5863      2.00000
     24      -5.5740      2.00000
     25      -5.5575      2.00000
     26      -5.5206      2.00000
     27      -5.4968      2.00000
     28      -5.4586      2.00000
     29      -5.4061      2.00000
     30      -5.3911      2.00000
     31      -5.3748      2.00000
     32      -5.3550      2.00000
     33      -5.3484      2.00000
     34      -5.3272      2.00000
     35      -5.2946      2.00000
     36      -5.2808      2.00000
     37      -5.2690      2.00000
     38      -5.2373      2.00000
     39      -5.2065      2.00000
     40      -5.1932      2.00000
     41      -5.1752      2.00000
     42      -5.1423      2.00000
     43      -5.1211      2.00000
     44      -5.0956      2.00000
     45      -5.0866      2.00000
     46      -5.0830      2.00000
     47      -5.0631      2.00000
     48      -5.0044      2.00000
     49      -4.9992      2.00000
     50      -4.9907      2.00000
     51      -4.9809      2.00000
     52      -4.9419      2.00000
     53      -4.9284      2.00000
     54      -4.9078      2.00000
     55      -4.8718      2.00000
     56      -4.8700      2.00000
     57      -4.8407      2.00000
     58      -4.8281      2.00000
     59      -4.8117      2.00000
     60      -4.7896      2.00000
     61      -4.7734      2.00000
     62      -4.7458      2.00000
     63      -4.7294      2.00000
     64      -4.7015      2.00000
     65      -4.6845      2.00000
     66      -4.6758      2.00000
     67      -4.6607      2.00000
     68      -4.6233      2.00000
     69      -4.6044      2.00000
     70      -4.5925      2.00000
     71      -4.5678      2.00000
     72      -4.5508      2.00000
     73      -4.5075      2.00000
     74      -4.5017      2.00000
     75      -4.4695      2.00000
     76      -4.4527      2.00000
     77      -4.4081      2.00000
     78      -4.3966      2.00000
     79      -4.3778      2.00000
     80      -4.3496      2.00000
     81      -4.3325      2.00000
     82      -4.2985      2.00000
     83      -4.2876      2.00000
     84      -4.2595      2.00000
     85      -4.2418      2.00000
     86      -4.2314      2.00000
     87      -4.2148      2.00000
     88      -4.1725      2.00000
     89      -4.1381      2.00000
     90      -4.1325      2.00000
     91      -4.1147      2.00000
     92      -4.1100      2.00000
     93      -4.0720      2.00000
     94      -4.0441      2.00000
     95      -4.0314      2.00000
     96      -4.0142      2.00000
     97      -4.0000      2.00000
     98      -3.9724      2.00000
     99      -3.9592      2.00000
    100      -3.9352      2.00000
    101      -3.9273      2.00000
    102      -3.9098      2.00000
    103      -3.8507      2.00000
    104      -3.8308      2.00000
    105      -3.8262      2.00000
    106      -3.7883      2.00000
    107      -3.7791      2.00000
    108      -3.7648      2.00000
    109      -3.7186      2.00000
    110      -3.7089      2.00000
    111      -3.6867      2.00000
    112      -3.6623      2.00000
    113      -3.6366      2.00000
    114      -3.6329      2.00000
    115      -3.6232      2.00000
    116      -3.5906      2.00000
    117      -3.5776      2.00000
    118      -3.5419      2.00000
    119      -3.5210      2.00000
    120      -3.5024      2.00000
    121      -3.4596      2.00000
    122      -3.4503      2.00000
    123      -3.4301      2.00000
    124      -3.4184      2.00000
    125      -3.4020      2.00000
    126      -3.3723      2.00000
    127      -3.3671      2.00000
    128      -3.3372      2.00000
    129      -3.3295      2.00000
    130      -3.3234      2.00000
    131      -3.2927      2.00000
    132      -3.2866      2.00000
    133      -3.2607      2.00000
    134      -3.2386      2.00000
    135      -3.2334      2.00000
    136      -3.2207      2.00000
    137      -3.1976      2.00000
    138      -3.1882      2.00000
    139      -3.1637      2.00000
    140      -3.1523      2.00000
    141      -3.1469      2.00000
    142      -3.1023      2.00000
    143      -3.0994      2.00000
    144      -3.0739      2.00000
    145      -3.0664      2.00000
    146      -3.0509      2.00000
    147      -3.0218      2.00000
    148      -3.0066      2.00000
    149      -3.0005      2.00000
    150      -2.9683      2.00000
    151      -2.9567      2.00000
    152      -2.9414      2.00000
    153      -2.9123      2.00000
    154      -2.8969      2.00000
    155      -2.8701      2.00000
    156      -2.8515      2.00000
    157      -2.8350      2.00000
    158      -2.8154      2.00000
    159      -2.8083      2.00000
    160      -2.7777      2.00000
    161      -2.7653      2.00000
    162      -2.7545      2.00000
    163      -2.7525      2.00000
    164      -2.7351      2.00000
    165      -2.7192      2.00000
    166      -2.7067      2.00000
    167      -2.6968      2.00000
    168      -2.6933      2.00000
    169      -2.6655      2.00000
    170      -2.6612      2.00000
    171      -2.6493      2.00000
    172      -2.6296      2.00000
    173      -2.6194      2.00000
    174      -2.5989      2.00000
    175      -2.5677      2.00000
    176      -2.5607      2.00000
    177      -2.5503      2.00000
    178      -2.5222      2.00000
    179      -2.5181      2.00000
    180      -2.4926      2.00000
    181      -2.4807      2.00000
    182      -2.4672      2.00000
    183      -2.4425      2.00000
    184      -2.4095      2.00000
    185      -2.3925      2.00000
    186      -2.3838      2.00000
    187      -2.3586      2.00000
    188      -2.3447      2.00000
    189      -2.3366      2.00000
    190      -2.3187      2.00000
    191      -2.2863      2.00000
    192      -2.2588      2.00000
    193      -2.2494      2.00000
    194      -2.2426      2.00000
    195      -2.2228      2.00000
    196      -2.2128      2.00000
    197      -2.1956      2.00000
    198      -2.1814      2.00000
    199      -2.1543      2.00000
    200      -2.1340      2.00000
    201      -2.0822      2.00000
    202      -2.0720      2.00000
    203      -2.0615      2.00000
    204      -2.0267      2.00000
    205      -2.0148      2.00000
    206      -2.0086      2.00000
    207      -1.9827      2.00000
    208      -1.9554      2.00000
    209      -1.9255      2.00000
    210      -1.9143      2.00000
    211      -1.9046      2.00000
    212      -1.8830      2.00000
    213      -1.8689      2.00000
    214      -1.8650      2.00000
    215      -1.8399      2.00000
    216      -1.8312      2.00000
    217      -1.8075      2.00000
    218      -1.7815      2.00000
    219      -1.7670      2.00000
    220      -1.7373      2.00000
    221      -1.7298      2.00000
    222      -1.7172      2.00000
    223      -1.6934      2.00000
    224      -1.6799      2.00000
    225      -1.6647      2.00000
    226      -1.6510      2.00000
    227      -1.6439      2.00000
    228      -1.6237      2.00000
    229      -1.6115      2.00000
    230      -1.5808      2.00000
    231      -1.5658      2.00000
    232      -1.5353      2.00000
    233      -1.5278      2.00000
    234      -1.5059      2.00000
    235      -1.4861      2.00000
    236      -1.4834      2.00000
    237      -1.4609      2.00000
    238      -1.4159      2.00000
    239      -1.4070      2.00000
    240      -1.3948      2.00000
    241      -1.3649      2.00000
    242      -1.3486      2.00000
    243      -1.3214      2.00000
    244      -1.3088      2.00000
    245      -1.2926      2.00000
    246      -1.2726      2.00000
    247      -1.2517      2.00000
    248      -1.2303      2.00000
    249      -1.2092      2.00000
    250      -1.2081      2.00000
    251      -1.1846      2.00000
    252      -1.1746      2.00000
    253      -1.1376      2.00000
    254      -1.1282      2.00000
    255      -1.0854      2.00000
    256      -1.0686      2.00000
    257      -1.0589      2.00000
    258      -1.0495      2.00000
    259      -1.0364      2.00000
    260      -1.0079      2.00000
    261      -0.9786      2.00000
    262      -0.9674      2.00000
    263      -0.9466      2.00000
    264      -0.9371      2.00000
    265      -0.9162      2.00000
    266      -0.9119      2.00000
    267      -0.9025      2.00000
    268      -0.8788      2.00000
    269      -0.8602      2.00000
    270      -0.8441      2.00000
    271      -0.8166      2.00001
    272      -0.8051      2.00001
    273      -0.7831      2.00003
    274      -0.7603      2.00006
    275      -0.7333      2.00013
    276      -0.7246      2.00016
    277      -0.7070      2.00026
    278      -0.6811      2.00053
    279      -0.6645      2.00080
    280      -0.6436      2.00133
    281      -0.6231      2.00214
    282      -0.6104      2.00283
    283      -0.6028      2.00333
    284      -0.5680      2.00677
    285      -0.5586      2.00809
    286      -0.5365      2.01203
    287      -0.5217      2.01543
    288      -0.5056      2.01989
    289      -0.4789      2.02910
    290      -0.4727      2.03154
    291      -0.4518      2.04052
    292      -0.4185      2.05575
    293      -0.4109      2.05901
    294      -0.3777      2.06968
    295      -0.3553      2.07023
    296      -0.3373      2.06413
    297      -0.3015      2.02627
    298      -0.2880      2.00029
    299      -0.2737      1.96442
    300      -0.2340      1.81451
    301      -0.2192      1.73842
    302      -0.2073      1.66932
    303      -0.1843      1.51759
    304      -0.1725      1.43124
    305      -0.1513      1.26529
    306      -0.1372      1.14927
    307      -0.1243      1.04039
    308      -0.1176      0.98409
    309      -0.1003      0.83864
    310      -0.0581      0.50625
    311      -0.0268      0.30133
    312      -0.0161      0.24143
    313       0.0070      0.13199
    314       0.0156      0.09794
    315       0.0196      0.08338
    316       0.0322      0.04285
    317       0.0483      0.00122
    318       0.0971     -0.06345
    319       0.1119     -0.06936
    320       0.1473     -0.06777
    321       0.1510     -0.06671
    322       0.1716     -0.05915
    323       0.1825     -0.05441
    324       0.1856     -0.05300
    325       0.2020     -0.04545
    326       0.2071     -0.04308
    327       0.2345     -0.03122
    328       0.2564     -0.02314
    329       0.2752     -0.01740
    330       0.2902     -0.01363
    331       0.3083     -0.00994
    332       0.3226     -0.00765
    333       0.3271     -0.00702
    334       0.3451     -0.00493
    335       0.3676     -0.00308
    336       0.3845     -0.00212
    337       0.4079     -0.00123
    338       0.4127     -0.00109
    339       0.4384     -0.00058
    340       0.4484     -0.00045
    341       0.4582     -0.00034
    342       0.4904     -0.00014
    343       0.5004     -0.00011
    344       0.5165     -0.00007
    345       0.5799     -0.00001
    346       0.6036     -0.00000
    347       0.6157     -0.00000
    348       0.6423     -0.00000
    349       0.6538     -0.00000
    350       0.6771     -0.00000
    351       0.7071     -0.00000
    352       0.7657     -0.00000
    353       0.7879     -0.00000
    354       0.8130     -0.00000
    355       0.8346     -0.00000
    356       0.8929     -0.00000
    357       0.9904     -0.00000
    358       1.1089     -0.00000
    359       1.3002     -0.00000
    360       1.3256     -0.00000
    361       1.4089     -0.00000
    362       1.5772     -0.00000
    363       1.6294     -0.00000
    364       1.7525     -0.00000
    365       1.8255     -0.00000
    366       1.8575     -0.00000
    367       2.0284     -0.00000
    368       2.1307     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 -9.615  -0.009   0.002  -0.000  -0.001   0.175   0.001  -0.000
 -0.009  -9.573   0.000  -0.002   0.001   0.001   0.167   0.000
  0.002   0.000  -9.567   0.018   0.020  -0.000   0.000   0.166
 -0.000  -0.002   0.018  -9.600   0.018   0.000   0.000  -0.003
 -0.001   0.001   0.020   0.018  -9.637   0.000  -0.000  -0.003
  0.175   0.001  -0.000   0.000   0.000   0.319  -0.000   0.000
  0.001   0.167   0.000   0.000  -0.000  -0.000   0.321  -0.000
 -0.000   0.000   0.166  -0.003  -0.003   0.000  -0.000   0.321
  0.000   0.000  -0.003   0.172  -0.003  -0.000  -0.000   0.000
  0.000  -0.000  -0.003  -0.003   0.178  -0.000   0.000   0.001
  0.001   0.000  -0.011  -0.004   0.007  -0.000  -0.000   0.001
 -0.000  -0.000   0.001   0.000  -0.001   0.000   0.000  -0.000
 -0.002  -0.003   0.000  -0.000   0.000   0.001   0.001  -0.000
 -0.000  -0.000  -0.003  -0.001  -0.001   0.000   0.000   0.001
 -0.000  -0.000   0.001  -0.004  -0.002   0.000   0.000  -0.000
  0.001   0.003  -0.000   0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000   0.003   0.000   0.001  -0.000  -0.000  -0.001
  0.000   0.000  -0.001   0.005   0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.619  -0.050   0.001   0.001  -0.003   0.195   0.062  -0.000   0.000   0.003   0.002   0.002  -0.012  -0.002  -0.001   0.001
 -0.050   1.590  -0.001  -0.002   0.001   0.064   0.159  -0.002   0.001  -0.002  -0.003   0.000   0.003  -0.002  -0.001   0.001
  0.001  -0.001   1.641   0.045   0.032  -0.000  -0.002   0.149  -0.058  -0.005   0.002  -0.030  -0.000   0.038   0.015   0.000
  0.001  -0.002   0.045   1.604   0.041   0.000   0.001  -0.057   0.207  -0.040   0.009  -0.019  -0.001   0.002  -0.025  -0.000
 -0.003   0.001   0.032   0.041   1.538   0.003  -0.002  -0.005  -0.040   0.274   0.002   0.021   0.003  -0.021  -0.008  -0.000
  0.195   0.064  -0.000   0.000   0.003   0.201  -0.002  -0.001   0.000  -0.001   0.001  -0.000   0.006   0.000  -0.001  -0.000
  0.062   0.159  -0.002   0.001  -0.002  -0.002   0.151   0.000   0.000  -0.001   0.003  -0.000   0.047  -0.001   0.000  -0.001
 -0.000  -0.002   0.149  -0.057  -0.005  -0.001   0.000   0.177   0.001  -0.008  -0.105   0.024   0.001   0.064  -0.007  -0.000
  0.000   0.001  -0.058   0.207  -0.040   0.000   0.000   0.001   0.171  -0.004  -0.016   0.002  -0.000   0.003   0.024  -0.000
  0.003  -0.002  -0.005  -0.040   0.274  -0.001  -0.001  -0.008  -0.004   0.200   0.040  -0.006  -0.000  -0.008   0.007  -0.000
  0.002  -0.003   0.002   0.009   0.002   0.001   0.003  -0.105  -0.016   0.040   1.254  -0.297  -0.004   0.052  -0.009   0.000
  0.002   0.000  -0.030  -0.019   0.021  -0.000  -0.000   0.024   0.002  -0.006  -0.297   0.085   0.001  -0.032  -0.003  -0.000
 -0.012   0.003  -0.000  -0.001   0.003   0.006   0.047   0.001  -0.000  -0.000  -0.004   0.001   0.200   0.001   0.001  -0.006
 -0.002  -0.002   0.038   0.002  -0.021   0.000  -0.001   0.064   0.003  -0.008   0.052  -0.032   0.001   0.152  -0.002  -0.000
 -0.001  -0.001   0.015  -0.025  -0.008  -0.001   0.000  -0.007   0.024   0.007  -0.009  -0.003   0.001  -0.002   0.220  -0.000
  0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.006  -0.000  -0.000   0.000
 -0.000   0.000  -0.002   0.002  -0.001  -0.000   0.000  -0.002   0.000  -0.000  -0.001   0.001  -0.000  -0.004   0.000   0.000
 -0.000  -0.000  -0.001  -0.001   0.002   0.000  -0.000   0.000  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.006   0.000


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




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


    CHARGE:  VPU time    6.46: CPU time    6.50
    FORLOC:  VPU time    0.20: CPU time    0.21
    FORNL :  VPU time  218.04: CPU time  219.54
    STRESS:  VPU time  784.07: CPU time  789.88
    FORCOR:  VPU time    0.75: CPU time    0.75
    FORHAR:  VPU time    0.32: CPU time    0.32
    MIXING:  VPU time    0.01: CPU time    0.01
 d Force = 0.5338560E-04[ 0.113E-04, 0.955E-04]  d Energy = 0.4202935E-04 0.114E-04
 d Force =-0.2907634E+00[-0.291E+00,-0.290E+00]  d Ewald  =-0.2907641E+00 0.710E-06


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.373876 eV

  energy  without entropy=     -481.351317  energy(sigma->0) =     -481.366357


  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z   1982.58   1982.58   1982.58
  Ewald   211457.57 212263.35-241922.88     -0.44      1.66    266.69
  Hartree 221543.11 222208.58-217988.73     -1.00      0.77    203.32
  E(xc)    -2904.93  -2905.72  -2915.29      0.04      0.01      0.45
  Local  -440791.28-442298.41 452028.70      1.93     -2.23   -480.51
  n-local  -1937.33  -1931.42  -2005.14      0.34      0.16     13.58
  augment   2937.25   2943.46   2987.93     -0.34     -0.10     -6.92
  Kinetic   7707.91   7737.77   7832.13     -0.49     -0.22      3.70
  -------------------------------------------------------------------------------------
  Total       -5.12      0.19     -0.71      0.03      0.03      0.30
  in kB       -3.39      0.13     -0.47      0.02      0.02      0.20
  external pressure =       -1.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2421.32
      direct lattice vectors                 reciprocal lattice vectors
    13.178800017  0.000000000  0.000000000     0.075879443  0.000000000  0.000000000
     0.000000000  8.070400000  0.000000000     0.000000000  0.123909596  0.000000000
     0.000000000  0.000000000 22.765700003     0.000000000  0.000000000  0.043925730

  length of vectors
    13.178800017  8.070400000 22.765700003     0.075879443  0.123909596  0.043925730


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.167E+02 -.386E+01 0.164E+04   -.172E+02 0.380E+01 -.164E+04   0.414E+00 0.467E-01 0.194E+00   0.163E+00 0.133E-01 -.363E-01
   0.226E+02 0.108E+01 0.159E+04   -.227E+02 -.110E+01 -.159E+04   0.259E+00 0.576E-02 0.443E-01   -.170E+00 0.157E-01 -.493E-01
   0.103E+02 0.647E+01 0.164E+04   -.108E+02 -.642E+01 -.164E+04   0.328E+00 -.323E-01 0.197E+00   0.158E+00 -.130E-01 -.318E-01
   0.257E+02 0.922E+02 0.148E+04   -.257E+02 -.930E+02 -.148E+04   0.143E+00 0.880E+00 -.304E+00   -.152E+00 -.233E-01 -.527E-01
   0.102E+02 -.274E+01 0.168E+04   -.107E+02 0.274E+01 -.168E+04   0.356E+00 -.439E-02 0.305E+00   0.158E+00 -.682E-03 -.331E-01
   0.266E+02 -.926E+02 0.147E+04   -.266E+02 0.935E+02 -.147E+04   0.165E+00 -.894E+00 -.299E+00   -.160E+00 0.850E-02 -.507E-01
   -.138E+01 0.252E+00 -.499E+03   0.124E+01 -.229E+00 0.499E+03   0.139E+00 -.387E-01 0.108E+00   0.700E-02 0.173E-01 -.421E-01
   0.266E+02 0.335E+01 -.517E+03   -.268E+02 -.340E+01 0.517E+03   0.163E+00 0.230E-01 0.712E-01   -.270E-01 0.242E-01 0.989E-01
   -.222E+01 0.127E+00 -.495E+03   0.210E+01 -.120E+00 0.495E+03   0.114E+00 0.135E-01 0.158E+00   0.603E-02 -.180E-01 -.346E-01
   0.253E+02 -.288E+01 -.513E+03   -.254E+02 0.292E+01 0.513E+03   0.179E+00 -.140E-01 0.578E-01   -.177E-01 -.259E-01 0.951E-01
   0.776E+00 -.299E+00 -.483E+03   -.949E+00 0.261E+00 0.483E+03   0.164E+00 0.370E-01 0.986E-01   0.904E-02 0.204E-03 -.412E-01
   0.203E+02 -.485E+00 -.519E+03   -.205E+02 0.490E+00 0.519E+03   0.176E+00 -.705E-02 0.461E-02   -.242E-01 0.259E-02 0.930E-01
   0.559E+02 0.711E+02 -.227E+04   -.578E+02 -.723E+02 0.227E+04   0.190E+01 0.122E+01 0.324E+01   -.722E-02 0.109E-01 0.237E-01
   -.118E+03 0.732E+01 -.231E+04   0.117E+03 -.720E+01 0.231E+04   0.679E+00 -.134E+00 0.277E+01   -.905E-02 0.147E-01 0.494E-03
   0.551E+02 -.714E+02 -.227E+04   -.570E+02 0.726E+02 0.227E+04   0.188E+01 -.120E+01 0.322E+01   -.538E-02 -.702E-02 0.236E-01
   -.123E+03 -.792E+01 -.231E+04   0.122E+03 0.780E+01 0.231E+04   0.825E+00 0.123E+00 0.284E+01   -.179E-01 -.522E-02 0.530E-02
   -.456E+02 -.206E-01 -.230E+04   0.449E+02 0.268E-01 0.230E+04   0.752E+00 -.879E-04 0.269E+01   -.261E-02 -.450E-02 0.401E-01
   -.111E+03 0.565E+00 -.232E+04   0.110E+03 -.559E+00 0.232E+04   0.844E+00 0.492E-02 0.287E+01   -.164E-01 -.966E-02 0.201E-01
   0.111E+03 -.556E+00 0.232E+04   -.110E+03 0.541E+00 -.232E+04   -.845E+00 -.354E-02 -.287E+01   0.714E-01 0.186E-01 0.133E-01
   0.457E+02 0.112E+00 0.230E+04   -.449E+02 -.136E+00 -.230E+04   -.752E+00 0.157E-02 -.269E+01   -.529E-01 0.221E-01 -.709E-01
   0.123E+03 0.796E+01 0.231E+04   -.122E+03 -.780E+01 -.231E+04   -.825E+00 -.122E+00 -.284E+01   0.598E-01 -.321E-01 0.139E-01
   -.550E+02 0.713E+02 0.227E+04   0.569E+02 -.724E+02 -.227E+04   -.188E+01 0.120E+01 -.322E+01   -.551E-01 -.114E-01 -.786E-01
   0.118E+03 -.735E+01 0.231E+04   -.117E+03 0.720E+01 -.231E+04   -.679E+00 0.135E+00 -.278E+01   0.572E-01 0.139E-01 0.139E-01
   -.558E+02 -.711E+02 0.227E+04   0.577E+02 0.723E+02 -.227E+04   -.190E+01 -.122E+01 -.324E+01   -.610E-01 -.871E-02 -.863E-01
   -.204E+02 0.473E+00 0.519E+03   0.205E+02 -.504E+00 -.519E+03   -.176E+00 0.826E-02 -.376E-02   0.897E-01 0.237E-01 0.401E-01
   -.696E+00 0.304E+00 0.483E+03   0.937E+00 -.277E+00 -.483E+03   -.163E+00 -.358E-01 -.983E-01   -.774E-01 0.121E-01 -.982E-01
   -.253E+02 0.293E+01 0.513E+03   0.254E+02 -.292E+01 -.513E+03   -.179E+00 0.154E-01 -.563E-01   0.881E-01 -.239E-01 0.409E-01
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   -.105E+02 -.643E+01 -.164E+04   0.108E+02 0.642E+01 0.164E+04   -.328E+00 0.336E-01 -.196E+00   -.793E-02 -.283E-01 0.444E-01
   -.225E+02 -.102E+01 -.159E+04   0.227E+02 0.103E+01 0.159E+04   -.259E+00 -.411E-02 -.438E-01   0.263E-01 -.678E-02 0.273E-01
   -.168E+02 0.386E+01 -.164E+04   0.172E+02 -.382E+01 0.164E+04   -.414E+00 -.454E-01 -.194E+00   -.930E-02 0.611E-02 0.486E-01
   0.308E+02 0.140E+01 0.985E+03   -.310E+02 -.133E+01 -.985E+03   0.146E+00 -.604E-01 0.292E-01   0.559E-01 -.535E-02 -.941E-01
   0.396E+01 0.123E+02 0.958E+03   -.418E+01 -.123E+02 -.958E+03   0.272E+00 -.714E-01 0.128E+00   -.524E-01 0.200E-02 -.708E-03
   0.264E+02 -.507E+00 0.990E+03   -.266E+02 0.532E+00 -.990E+03   0.109E+00 -.110E-01 0.135E+00   0.416E-01 -.152E-01 -.830E-01
   -.779E+01 0.930E+00 0.945E+03   0.778E+01 -.925E+00 -.945E+03   0.632E-01 0.152E-01 -.687E-01   -.554E-01 -.210E-01 -.626E-02
   0.309E+02 -.105E+01 0.985E+03   -.311E+02 0.956E+00 -.985E+03   0.157E+00 0.738E-01 0.733E-01   0.535E-01 0.211E-01 -.920E-01
   0.601E+01 -.134E+02 0.958E+03   -.619E+01 0.133E+02 -.958E+03   0.247E+00 0.622E-01 0.131E+00   -.609E-01 0.185E-01 0.139E-02
   0.783E+01 -.901E+00 -.945E+03   -.780E+01 0.916E+00 0.945E+03   -.640E-01 -.139E-01 0.704E-01   0.338E-01 0.936E-03 0.816E-01
   -.264E+02 0.523E+00 -.990E+03   0.266E+02 -.533E+00 0.990E+03   -.108E+00 0.123E-01 -.134E+00   -.312E-01 -.144E-03 -.138E-01
   -.395E+01 -.123E+02 -.958E+03   0.418E+01 0.123E+02 0.958E+03   -.272E+00 0.729E-01 -.127E+00   0.398E-01 -.247E-01 0.867E-01
   -.309E+02 -.137E+01 -.985E+03   0.310E+02 0.134E+01 0.985E+03   -.145E+00 0.620E-01 -.292E-01   -.412E-01 -.213E-01 -.105E-01
   -.596E+01 0.134E+02 -.958E+03   0.617E+01 -.133E+02 0.958E+03   -.248E+00 -.610E-01 -.129E+00   0.386E-01 0.241E-01 0.844E-01
   -.310E+02 0.101E+01 -.985E+03   0.311E+02 -.959E+00 0.985E+03   -.156E+00 -.728E-01 -.732E-01   -.310E-01 0.207E-01 -.196E-01
   -.150E+03 0.146E+02 0.202E+04   0.150E+03 -.145E+02 -.202E+04   0.322E+00 -.928E-01 -.784E+00   0.848E-01 0.347E-02 -.510E-01
   -.629E+02 0.243E+02 0.199E+04   0.626E+02 -.244E+02 -.199E+04   0.438E+00 0.139E+00 -.894E+00   -.100E+00 -.158E-01 -.362E-01
   -.145E+03 0.550E+00 0.202E+04   0.145E+03 -.547E+00 -.202E+04   0.199E+00 0.162E-01 -.803E+00   0.926E-01 -.192E-01 -.507E-01
   0.590E+02 0.103E+01 0.200E+04   -.594E+02 -.101E+01 -.200E+04   0.530E+00 0.382E-03 0.349E+00   -.913E-01 -.151E-01 -.256E-01
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   -.629E+02 -.257E+02 0.199E+04   0.626E+02 0.258E+02 -.199E+04   0.421E+00 -.141E+00 -.911E+00   -.960E-01 0.326E-01 -.309E-01
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   0.659E+01 -.527E+00 -.402E+02   -.654E+01 0.546E+00 0.402E+02   0.370E-01 -.125E-02 0.475E-02   -.893E-01 -.176E-01 0.296E-02
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   0.145E+03 -.533E+00 -.202E+04   -.145E+03 0.552E+00 0.202E+04   -.199E+00 -.147E-01 0.804E+00   0.874E-03 -.278E-02 0.491E-01
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   0.630E+02 0.256E+02 -.199E+04   -.626E+02 -.258E+02 0.199E+04   -.421E+00 0.142E+00 0.911E+00   -.136E-01 0.824E-02 0.446E-02
   0.144E+03 0.149E+02 -.202E+04   -.143E+03 -.149E+02 0.202E+04   -.309E+00 -.776E-01 0.780E+00   -.449E-04 0.229E-01 0.639E-01
   -.103E+03 0.469E+00 -.941E+03   0.111E+03 -.473E+00 0.934E+03   -.751E+01 0.270E-02 0.682E+01   0.281E-02 0.302E-02 0.157E-02
   0.103E+03 -.473E+00 0.941E+03   -.111E+03 0.480E+00 -.935E+03   0.750E+01 -.148E-02 -.682E+01   -.623E-01 -.621E-02 -.140E-01
   0.121E+02 -.101E+00 -.174E+04   -.334E+02 0.133E+00 0.178E+04   0.213E+02 -.354E-01 -.421E+02   0.539E-02 0.232E-02 -.493E-02
   -.119E+02 0.942E-01 0.174E+04   0.333E+02 -.120E+00 -.178E+04   -.213E+02 0.351E-01 0.421E+02   -.626E-01 -.796E-02 -.311E-01
 -----------------------------------------------------------------------------------------------
   0.111E+00 0.760E-02 0.302E+00   -.924E-13 -.382E-13 0.318E-11   0.340E-01 0.407E-01 -.204E-02   -.148E+00 -.731E-02 -.305E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.09936      0.83240      9.00464        -0.001209      0.000445     -0.001929
      9.67619      0.83503      9.00793        -0.001132     -0.000403      0.000751
      3.10076      3.53235      8.99009        -0.001311     -0.001398     -0.001884
      9.69819      3.49865      8.97116        -0.001257      0.002054     -0.004782
      3.09916      6.21546      8.91746         0.000487      0.001553      0.001806
      9.70234      6.24051      8.97631         0.000787     -0.002467     -0.005866
      5.29454      0.84347     12.16599         0.002077      0.001732     -0.001433
     11.89596      0.83471     12.16098         0.003827      0.000117     -0.000580
      5.29478      3.51857     12.15760         0.000645      0.001372     -0.000238
     11.88890      3.52389     12.14503         0.001709     -0.001378      0.001655
      5.29259      6.21522     12.13703        -0.000283     -0.002084     -0.002177
     11.88515      6.21536     12.14995         0.004255     -0.000069     -0.000541
      0.88605      0.79552     15.25530        -0.001912      0.000910     -0.002707
      7.48750      0.83197     15.20225         0.002725      0.000984      0.004165
      0.88218      3.55910     15.26412        -0.001660     -0.000849     -0.003428
      7.49314      3.52656     15.20536         0.001271     -0.000936      0.002094
      0.91314      6.21389     15.19157         0.002810      0.000984     -0.000390
      7.52271      6.21200     15.20763        -0.001120      0.000915      0.000057
      5.30675      0.83867      7.55813         0.002270     -0.001064      0.003182
     11.91624      0.83657      7.57415        -0.003326     -0.001012     -0.001082
      5.33637      3.52412      7.56034        -0.000417      0.000919      0.000400
     11.94738      3.49102      7.50164        -0.001102      0.002571      0.000935
      5.34200      6.21873      7.56345        -0.002121     -0.000978     -0.002128
     11.94346      6.25452      7.51055        -0.000728     -0.002614     -0.000519
      0.94437      0.83528     10.61572        -0.003723      0.000241      0.000957
      7.53693      0.83552     10.62869         0.000152      0.001988      0.000912
      0.94062      3.52675     10.62059        -0.001093      0.001282     -0.000544
      7.53473      3.53215     10.60805        -0.001092     -0.001511      0.000052
      0.93353      6.21592     10.60462        -0.003526     -0.000071      0.001854
      7.53493      6.20723     10.59973        -0.002297     -0.001417      0.001098
      3.12714      0.80967     13.78950        -0.000128      0.003219      0.004811
      9.73030      0.83526     13.84827        -0.000214     -0.001376     -0.001501
      3.13128      3.55150     13.79457         0.002205     -0.002666      0.003992
      9.72872      3.51835     13.77549         0.001455      0.001310      0.002224
      3.15325      6.21537     13.75771         0.001027      0.000377     -0.000673
      9.73013      6.21831     13.76107         0.001667     -0.000466      0.002505
      5.30308      2.18469      9.84558         0.001064     -0.000283     -0.000443
     11.88752      2.18510      9.84734        -0.001381      0.001568      0.000480
      5.30327      4.86754      9.83940         0.000436     -0.001312      0.002230
     11.90952      4.87294      9.83346        -0.000367     -0.001656     -0.000626
      5.30437      7.55998      9.84470         0.001954      0.000389      0.001146
     11.88838      7.55406      9.84054        -0.000580      0.000452      0.000522
      0.91999      2.17763     12.93219        -0.000043      0.001679      0.001657
      7.52616      2.18325     12.92633        -0.000379      0.001362     -0.003048
      0.94204      4.86546     12.91836         0.001037     -0.001539      0.000074
      7.52641      4.86608     12.92017        -0.000417      0.000618     -0.001107
      0.94110      7.56690     12.92509        -0.000041     -0.000387      0.000608
      7.52512      7.56122     12.92108        -0.001214     -0.000673     -0.002768
      0.88871      2.19393      8.27666        -0.000181     -0.000262      0.000912
      7.47119      2.15810      8.28175        -0.003336     -0.000895      0.007389
      0.93280      4.86468      8.26979        -0.001485     -0.000751     -0.004343
      7.54089      4.87314      8.10198        -0.005598     -0.001385      0.003631
      0.90015      7.55541      8.27903        -0.001335      0.000657     -0.001168
      7.47868      7.58430      8.27295        -0.002153      0.000750      0.003636
      3.11985      2.18321     11.36215         0.001992      0.000368      0.000511
      9.72374      2.16189     11.39793        -0.000339     -0.000462      0.000258
      3.10578      4.88862     11.36774         0.000284      0.000245     -0.000246
      9.70966      4.86741     11.40353        -0.002019     -0.000179     -0.000489
      3.11582      7.54116     11.34374         0.002991     -0.000268     -0.000215
      9.71365      7.57976     11.42191        -0.002985      0.000258     -0.000150
      5.28853      2.17733     14.66386         0.001540      0.001428     -0.002408
     11.89665      2.18586     14.49599         0.002440      0.000792      0.001415
      5.35825      4.89224     14.48391         0.001720      0.000042     -0.004984
     11.94079      4.85652     14.48902         0.001112      0.000260     -0.001927
      5.35086      7.53643     14.49272         0.000505      0.000182     -0.001263
     11.92920      7.56557     14.48663         0.002620     -0.000489     -0.000703
      3.36775      2.17970     15.31535         0.022329      0.000733     -0.020142
      9.46125      4.87034      7.45088         0.006872     -0.001018     -0.017536
      2.60966      2.18203     16.31947        -0.004103     -0.000909      0.033051
     10.21938      4.86800      6.44575        -0.020657      0.000473      0.004997
 -----------------------------------------------------------------------------------
    total drift:                               -0.002865      0.040998     -0.005125


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


  FORCES: max atom, RMS     0.033317    0.007110
  FORCE total and by dimension    0.059489    0.033051


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  VPU time 5311.64: CPU time 5360.70
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    49406.767
                            User time (sec):    49280.605
                          System time (sec):      126.162
                         Elapsed time (sec):    49539.505
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:     37449756
                          Major page faults:           19
                 Voluntary context switches:        16150
