iterations/neb1_max2_image01_iter5_OUTCAR.out output for 564: 4940072_SO2_t_3990147

Status: finished
 vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex                        
  
 MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
 build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.26  13:02:25
 running  128 mpi-ranks, on    3 nodes
 distrk:  each k-point on  128 cores,    1 groups
 distr:  one band on NCORE=  16 cores,    8 groups


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


 INCAR:
   GGA = PE
   NCORE = 16
   NPAR = 8
   EDIFFG = -1.0e-02
   SYSTEM = 1
   PREC = Accurate
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   VOSKOWN = 1
   NBLOCK = 1
   ISYM = 0
   NELM = 200
   ALGO = Fast (Davidson and RMM-DIIS)
   IVDW = 12
   VDW_S6 = 1.000
   VDW_S8 = 0.7875
   VDW_A1 = 0.4289
   VDW_A2 = 4.4407
   ISPIN = 2
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .TRUE.
   ISMEAR = 1
   SIGMA = 0.05
   LREAL = .FALSE.
   LSCALAPACK = .FALSE.
   RWIGS = 1.30 1.02 0.32 0.73
   NWRITE = 2
   POTIM = 0.1
   IDIPOL = 3
   LDIPOL = .TRUE.
   SYSTEM = No title
   PREC = Accurate
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   ISYM = 0
   NELM = 60
   ALGO = Fast (Davidson and RMM-DIIS)
   IVDW = 12
   VDW_S6 = 1.000
   VDW_S8 = 0.7875
   VDW_A1 = 0.4289
   VDW_A2 = 4.4407
   ISPIN = 2
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .TRUE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = .FALSE.
   LSCALAPACK = .FALSE.
   RWIGS = 1.30 0.32 0.73 1.02
   NPAR = 128

 POTCAR:    PAW_PBE Pt 04Feb2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE S 06Sep2000                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Pt 04Feb2005                  
   VRHFIN =Pt: s1d9                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   729.1176 eV,   53.5886 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Pt 04Feb2005                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.330    partial core radius                                                         
   POMASS =  195.080; ZVAL   =   10.000    mass and valenz                                          
   RCORE  =    2.600    outmost cutoff radius                                                       
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)                               
   ENMAX  =  230.283; ENMIN  =  172.712 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  358.966                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.658    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.761    radius for radial grids                                                     
   RDEPT  =    2.203    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   16 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -78401.1885   2.0000                                                             
     2  0  0.50    -13770.7750   2.0000                                                             
     2  1  1.50    -11931.0468   6.0000                                                             
     3  0  0.50     -3234.7234   2.0000                                                             
     3  1  1.50     -2699.2216   6.0000                                                             
     3  2  2.50     -2119.5714  10.0000                                                             
     4  0  0.50      -695.1528   2.0000                                                             
     4  1  1.50      -519.6034   6.0000                                                             
     4  2  2.50      -306.6786  10.0000                                                             
     4  3  3.50       -70.1041  14.0000                                                             
     5  0  0.50      -101.7747   2.0000                                                             
     5  1  1.50       -55.9873   6.0000                                                             
     5  2  2.50        -6.1423   9.0000                                                             
     6  0  0.50        -5.6573   1.0000                                                             
     6  1  1.50        -6.8029   0.0000                                                             
     5  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -6.1423404     23  2.500                                                                 
     2     -7.5029230     23  2.500                                                                 
     0     -5.6573207     23  2.500                                                                 
     0      0.7416693     23  2.500                                                                 
     1     -2.7211652     23  2.600                                                                 
     1     20.4087390     23  2.600                                                                 
     3     -1.3605826     23  2.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           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 H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 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 =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    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 <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE Pt 04Feb2005                  :
 energy of atom  1       EATOM= -729.1176
 kinetic energy error for atom=    0.0056 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  4       EATOM= -276.8230
 kinetic energy error for atom=    0.0046 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.661  0.663  0.001-  10 2.77   3 2.77  11 2.77   2 2.77   7 2.77   5 2.77  19 2.79  17 2.80
                            18 2.80
   2  0.411  0.913  0.000-  11 2.77  15 2.77   1 2.77   3 2.77   8 2.77   4 2.77  23 2.80  19 2.80
                            21 2.81
   3  0.411  0.663  0.001-   1 2.77   2 2.77   4 2.77   7 2.77  12 2.78  14 2.78  26 2.79  25 2.80
                            19 2.80
   4  0.161  0.913  0.001-   6 2.77   9 2.77  12 2.77   8 2.77   3 2.77   2 2.77  26 2.79  23 2.80
                            32 2.80
   5  0.911  0.413  0.001-   7 2.77   6 2.77  16 2.77  10 2.77   8 2.77   1 2.77  18 2.79  20 2.79
                            24 2.81
   6  0.911  0.163  0.001-   4 2.77   9 2.77   5 2.77   8 2.77   7 2.77  13 2.77  29 2.79  32 2.80
                            24 2.80
   7  0.661  0.413  0.001-   5 2.77  14 2.77   1 2.77   6 2.77   3 2.77  13 2.78  25 2.79  18 2.80
                            29 2.80
   8  0.161  0.163  0.001-  16 2.77  15 2.77   2 2.77   5 2.77   6 2.77   4 2.77  23 2.79  24 2.80
                            22 2.81
   9  0.911  0.913  0.001-  13 2.77  12 2.77   6 2.77  11 2.77  10 2.77   4 2.77  28 2.79  30 2.80
                            32 2.80
  10  0.911  0.663  0.000-  11 2.77   1 2.77   9 2.77   5 2.77  12 2.77  16 2.78  28 2.80  17 2.80
                            20 2.80
  11  0.661  0.913  0.001-  10 2.77   2 2.77  13 2.77   1 2.77  15 2.77   9 2.77  21 2.80  17 2.80
                            30 2.80
  12  0.161  0.663  0.000-   9 2.77   4 2.77  10 2.77  16 2.77   3 2.78  14 2.78  26 2.79  28 2.80
                            27 2.80
  13  0.661  0.163  0.001-   9 2.77  11 2.77  15 2.77  14 2.77   6 2.77   7 2.78  29 2.80  31 2.80
                            30 2.80
  14  0.411  0.413  0.001-  15 2.77   7 2.77  13 2.77  16 2.77   3 2.78  12 2.78  27 2.79  25 2.79
                            31 2.81
  15  0.411  0.163  0.001-   8 2.77   2 2.77  11 2.77  13 2.77  16 2.77  14 2.77  31 2.80  21 2.80
                            22 2.80
  16  0.161  0.413  0.001-   8 2.77  15 2.77   5 2.77  14 2.77  12 2.77  10 2.78  27 2.79  20 2.79
                            22 2.81
  17  0.745  0.746  0.080-  19 2.77  40 2.77  21 2.77  36 2.77  28 2.77  30 2.77  38 2.77  18 2.77
                            20 2.77   1 2.80  10 2.80  11 2.80
  18  0.745  0.496  0.080-  41 2.75  36 2.76  20 2.77  17 2.77  25 2.77  24 2.77  29 2.77  44 2.77
                            19 2.78   5 2.79   7 2.80   1 2.80
  19  0.495  0.746  0.080-  45 2.76  41 2.76  21 2.77  17 2.77  23 2.77  38 2.77  26 2.78  25 2.78
                            18 2.78   1 2.79   3 2.80   2 2.80
  20  0.995  0.496  0.080-  34 2.75  24 2.77  18 2.77  36 2.77  28 2.77  17 2.77  22 2.77  27 2.77
                            35 2.78  16 2.79   5 2.79  10 2.80
  21  0.495  0.996  0.080-  19 2.77  30 2.77  23 2.77  17 2.77  38 2.77  37 2.77  31 2.77  22 2.77
                            39 2.77  15 2.80  11 2.80   2 2.81
  22  0.245  0.246  0.080-  27 2.76  31 2.76  35 2.76  39 2.77  33 2.77  23 2.77  24 2.77  21 2.77
                            20 2.77  15 2.80  16 2.81   8 2.81
  23  0.245  0.997  0.080-  45 2.74  24 2.76  21 2.77  22 2.77  19 2.77  32 2.78  39 2.78  26 2.78
                            46 2.78   8 2.79   4 2.80   2 2.80
  24  0.996  0.246  0.080-  44 2.75  23 2.76  20 2.77  35 2.77  46 2.77  22 2.77  18 2.77  32 2.78
                            29 2.78   8 2.80   6 2.80   5 2.81
  25  0.495  0.496  0.079-  43 2.75  41 2.77  42 2.77  31 2.77  18 2.77  29 2.77  27 2.77  19 2.78
                            26 2.78   7 2.79  14 2.79   3 2.80
  26  0.244  0.746  0.079-  43 2.75  45 2.77  32 2.77  28 2.77  47 2.77  27 2.77  19 2.78  25 2.78
                            23 2.78   4 2.79   3 2.79  12 2.79
  27  0.245  0.496  0.079-  43 2.75  34 2.76  22 2.76  31 2.77  20 2.77  25 2.77  26 2.77  28 2.77
                            16 2.79  33 2.79  14 2.79  12 2.80
  28  0.995  0.746  0.079-  34 2.76  20 2.77  17 2.77  47 2.77  30 2.77  26 2.77  40 2.77  32 2.77
                            27 2.77   9 2.79  10 2.80  12 2.80
  29  0.745  0.246  0.080-  42 2.75  44 2.77  32 2.77  30 2.77  25 2.77  31 2.77  18 2.77  48 2.78
                            24 2.78   6 2.79  13 2.80   7 2.80
  30  0.744  0.996  0.080-  40 2.76  21 2.77  31 2.77  17 2.77  29 2.77  37 2.77  28 2.77  48 2.77
                            32 2.78   9 2.80  13 2.80  11 2.80
  31  0.495  0.246  0.080-  42 2.75  22 2.76  27 2.77  30 2.77  25 2.77  33 2.77  21 2.77  29 2.77
                            37 2.78  15 2.80  13 2.80  14 2.81
  32  0.995  0.996  0.080-  47 2.75  29 2.77  48 2.77  26 2.77  46 2.77  28 2.77  30 2.78  24 2.78
                            23 2.78   6 2.80   4 2.80   9 2.80
  33  0.329  0.329  0.158-  49 2.74  22 2.77  37 2.77  31 2.77  39 2.77  34 2.77  43 2.77  35 2.78
                            42 2.78  27 2.79  51 2.80  50 2.81
  34  0.078  0.579  0.157-  20 2.75  28 2.76  27 2.76  35 2.77  36 2.77  33 2.77  40 2.78  53 2.78
                            43 2.78  47 2.78  55 2.80  51 2.81
  35  0.079  0.329  0.158-  44 2.76  22 2.76  39 2.77  34 2.77  46 2.77  24 2.77  36 2.77  51 2.77
                            33 2.78  20 2.78  58 2.80  57 2.81
  36  0.828  0.578  0.157-  41 2.76  18 2.76  20 2.77  17 2.77  34 2.77  35 2.77  44 2.77  38 2.78
                            55 2.78  40 2.78  64 2.81  58 2.81
  37  0.578  0.079  0.158-  40 2.77  39 2.77  38 2.77  33 2.77  30 2.77  21 2.77  42 2.77  31 2.78
                            48 2.78  52 2.79  56 2.80  50 2.80
  38  0.578  0.829  0.158-  41 2.77  37 2.77  21 2.77  17 2.77  45 2.77  40 2.77  39 2.77  19 2.77
                            36 2.78  64 2.80  61 2.80  56 2.81
  39  0.328  0.080  0.158-  45 2.76  22 2.77  35 2.77  37 2.77  46 2.77  33 2.77  21 2.77  38 2.77
                            23 2.78  61 2.80  50 2.80  57 2.81
  40  0.828  0.830  0.157-  30 2.76  48 2.77  37 2.77  17 2.77  47 2.77  38 2.77  28 2.77  34 2.78
                            55 2.78  36 2.78  54 2.81  56 2.81
  41  0.579  0.579  0.157-  18 2.75  62 2.76  36 2.76  19 2.76  25 2.77  38 2.77  43 2.78  42 2.78
                            44 2.78  60 2.78  45 2.80  64 2.82
  42  0.580  0.328  0.157-  29 2.75  31 2.75  48 2.76  25 2.77  44 2.77  37 2.77  33 2.78  41 2.78
                            49 2.78  43 2.79  60 2.79  52 2.82
  43  0.328  0.580  0.156-  25 2.75  26 2.75  27 2.75  33 2.77  41 2.78  47 2.78  34 2.78  45 2.78
                            53 2.79  42 2.79  62 2.79  49 2.80
  44  0.830  0.328  0.157-  46 2.75  24 2.75  35 2.76  48 2.76  29 2.77  60 2.77  36 2.77  42 2.77
                            18 2.77  41 2.78  58 2.81  59 2.82
  45  0.327  0.832  0.157-  23 2.74  62 2.75  46 2.75  39 2.76  19 2.76  26 2.77  47 2.77  38 2.77
                            43 2.78  41 2.80  63 2.82  61 2.83
  46  0.078  0.080  0.158-  44 2.75  45 2.75  35 2.77  47 2.77  39 2.77  24 2.77  48 2.77  32 2.77
                            23 2.78  63 2.79  57 2.80  59 2.81
  47  0.078  0.830  0.157-  53 2.75  32 2.75  48 2.76  46 2.77  45 2.77  40 2.77  28 2.77  26 2.77
                            43 2.78  34 2.78  63 2.81  54 2.82
  48  0.829  0.079  0.158-  47 2.76  42 2.76  44 2.76  40 2.77  32 2.77  46 2.77  30 2.77  29 2.78
                            37 2.78  52 2.79  54 2.80  59 2.80
  49  0.412  0.412  0.235-  33 2.74  66 2.75  52 2.78  50 2.78  42 2.78  53 2.79  51 2.79  43 2.80
                            60 2.81  62 2.83
  50  0.412  0.161  0.237-  61 2.75  56 2.76  57 2.77  49 2.78  52 2.78  51 2.80  39 2.80  37 2.80
                            33 2.81
  51  0.159  0.413  0.236-  58 2.75  57 2.77  55 2.77  35 2.77  49 2.79  50 2.80  53 2.80  33 2.80
                            34 2.81
  52  0.662  0.161  0.237-  54 2.76  56 2.77  59 2.77  49 2.78  50 2.78  60 2.79  48 2.79  37 2.79
                            42 2.82
  53  0.161  0.664  0.234-  68 2.75  47 2.75  54 2.76  63 2.76  34 2.78  43 2.79  55 2.79  49 2.79
                            62 2.80  51 2.80
  54  0.911  0.913  0.237-  52 2.76  53 2.76  59 2.77  56 2.77  55 2.77  63 2.78  48 2.80  40 2.81
                            47 2.82
  55  0.910  0.663  0.236-  64 2.75  56 2.76  51 2.77  54 2.77  40 2.78  58 2.78  36 2.78  53 2.79
                            34 2.80
  56  0.661  0.912  0.237-  55 2.76  50 2.76  52 2.77  64 2.77  61 2.77  54 2.77  37 2.80  38 2.81
                            40 2.81
  57  0.161  0.162  0.237-  63 2.76  61 2.76  59 2.77  51 2.77  50 2.77  58 2.77  46 2.80  39 2.81
                            35 2.81
  58  0.911  0.412  0.237-  60 2.74  51 2.75  59 2.77  64 2.77  57 2.77  55 2.78  35 2.80  44 2.81
                            36 2.81
  59  0.912  0.162  0.237-  60 2.76  63 2.76  57 2.77  54 2.77  52 2.77  58 2.77  48 2.80  46 2.81
                            44 2.82
  60  0.665  0.412  0.235-  58 2.74  59 2.76  64 2.77  44 2.77  41 2.78  52 2.79  42 2.79  49 2.81
                            62 2.81
  61  0.411  0.913  0.237-  62 2.73  50 2.75  57 2.76  56 2.77  63 2.77  64 2.78  39 2.80  38 2.80
                            45 2.83
  62  0.412  0.666  0.234-  66 2.27  61 2.73  64 2.75  45 2.75  41 2.76  63 2.76  43 2.79  53 2.80
                            60 2.81  49 2.83
  63  0.161  0.913  0.237-  57 2.76  62 2.76  59 2.76  53 2.76  61 2.77  54 2.78  46 2.79  47 2.81
                            45 2.82
  64  0.662  0.663  0.237-  62 2.75  55 2.75  56 2.77  60 2.77  58 2.77  61 2.78  38 2.80  36 2.81
                            41 2.82
  65  0.547  0.395  0.320-  69 1.06  66 1.67
  66  0.449  0.560  0.304-  69 0.99  65 1.67  62 2.27  49 2.75
  67  0.252  0.499  0.326-  70 0.97  68 1.56
  68  0.104  0.632  0.324-  70 0.97  67 1.56  53 2.75
  69  0.444  0.481  0.318-  66 0.99  65 1.06
  70  0.153  0.531  0.323-  68 0.97  67 0.97
  71  0.594  0.390  0.382-
  72  0.330  0.521  0.400-
  73  0.472  0.409  0.404-
 

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


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

                                     Primitive cell                                     

  volume of cell :    3092.6660

  direct lattice vectors                    reciprocal lattice vectors
    11.086899180  0.000000000  0.000000000     0.090196545 -0.052074996  0.000000000
     5.543449320  9.601536500  0.000000000     0.000000000  0.104149997  0.000000000
     0.000000000  0.000000000 29.052411640     0.000000000  0.000000000  0.034420550

  length of vectors
    11.086899180 11.086899184 29.052411640     0.104149997  0.104149997  0.034420550

  position of ions in fractional coordinates (direct lattice)
     0.660954870  0.663165900  0.000638220
     0.411158600  0.913094590  0.000439690
     0.411162550  0.663192210  0.000575040
     0.160895770  0.913241620  0.000683470
     0.911022160  0.412983780  0.000713860
     0.911367790  0.162806870  0.000976780
     0.661267650  0.412945680  0.000692090
     0.161287990  0.163164590  0.000825040
     0.910908540  0.913091820  0.000797450
     0.910693620  0.663188180  0.000496870
     0.661006470  0.912942710  0.000658230
     0.160849800  0.663178610  0.000384340
     0.661245360  0.162621070  0.000837770
     0.411319250  0.412782800  0.000547940
     0.411160870  0.162898330  0.000974250
     0.161145430  0.412810500  0.000718410
     0.744590080  0.746012540  0.079750740
     0.745099560  0.495771200  0.079643880
     0.494773860  0.746324880  0.079549440
     0.994684010  0.495974540  0.079506570
     0.494887040  0.995886380  0.079890590
     0.245323500  0.246462740  0.080262600
     0.244781630  0.996749790  0.079532240
     0.995525190  0.246025030  0.079957050
     0.495045110  0.495761550  0.079323090
     0.244447070  0.746186300  0.079214450
     0.244909800  0.495751360  0.079308830
     0.994521720  0.745903230  0.079453260
     0.745082110  0.245601440  0.079730520
     0.744469970  0.995977270  0.079969560
     0.494703710  0.246018850  0.079932340
     0.994757220  0.996020180  0.080014470
     0.328720400  0.329426940  0.157999850
     0.077860880  0.578915110  0.156688530
     0.078635880  0.328985580  0.157844650
     0.828267400  0.578492000  0.157349020
     0.578019560  0.079001610  0.157896520
     0.578109670  0.829165030  0.157684560
     0.328084560  0.079610050  0.157840280
     0.827888100  0.829784500  0.157408620
     0.579143980  0.578948170  0.156873170
     0.579561650  0.328366210  0.156955900
     0.328450080  0.579755280  0.156230200
     0.830060140  0.327578050  0.157295630
     0.326868800  0.831570680  0.156646730
     0.078250310  0.079612400  0.157870090
     0.077750850  0.830056030  0.157192660
     0.828515490  0.079012130  0.157853160
     0.411547370  0.411714370  0.234861780
     0.411605890  0.161068950  0.237234120
     0.158915140  0.412949790  0.236408680
     0.662151040  0.161466010  0.236720320
     0.160674110  0.664475270  0.234451490
     0.911072320  0.912649910  0.237064430
     0.909698600  0.663450030  0.235619360
     0.661402690  0.912411600  0.237089720
     0.161360750  0.161969360  0.237275890
     0.911333110  0.412136700  0.236884590
     0.911887680  0.161829650  0.237244060
     0.664536410  0.411990360  0.235237710
     0.411404680  0.913372720  0.236912240
     0.412069070  0.666498730  0.234091890
     0.161395280  0.913345400  0.236835350
     0.661806180  0.662766990  0.236858200
     0.547119450  0.394855210  0.320090050
     0.448512400  0.560244790  0.303624580
     0.251627560  0.499452040  0.325934620
     0.104345440  0.631917590  0.324298310
     0.444099030  0.481377190  0.318099600
     0.153227500  0.531251440  0.322542180
     0.593820050  0.390026730  0.381933980
     0.329805860  0.521094800  0.400440020
     0.471510500  0.409187530  0.404399600

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    3    3    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.030065515 -0.017358332  0.000000000     0.333333333  0.000000000  0.000000000
     0.000000000  0.034716666  0.000000000     0.000000000  0.333333333  0.000000000
     0.000000000  0.000000000  0.034420550     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.034716666  0.034716666  0.034420550

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 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
  0.333333  0.333333  0.000000      2.000000
  0.000000  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
  0.030066 -0.017358  0.000000      2.000000
  0.030066  0.017358  0.000000      2.000000
  0.000000  0.034717  0.000000      2.000000
 -0.030066  0.052075  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      5   k-points in BZ     NKDIM =      5   number of bands    NBANDS=    448
   number of dos      NEDOS =    301   number of ions     NIONS =     73
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 995328
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 156123
   dimension x,y,z NGX =    72 NGY =   72 NGZ =  192
   dimension x,y,z NGXF=   144 NGYF=  144 NGZF=  384
   support grid    NGXF=   288 NGYF=  288 NGZF=  768
   ions per type =              64   4   4   1
   NGX,Y,Z   is equivalent  to a cutoff of  10.80, 10.80, 10.99 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  21.59, 21.59, 21.97 a.u.

 SYSTEM =  1                                       
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  18.08 18.08 47.38*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.1000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.63E+47 mass=  -0.281E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 195.08  1.00 16.00 32.07
  Ionic Valenz
   ZVAL   =  10.00  1.00  6.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.30  1.02  0.32  0.73
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     674.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     1;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.56E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      42.37       285.90
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.985183  1.861727 13.205631  0.970586
  Thomas-Fermi vector in A             =   2.116472
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     1    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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          111
 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  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :     3092.67
      direct lattice vectors                 reciprocal lattice vectors
    11.086899180  0.000000000  0.000000000     0.090196545 -0.052074996  0.000000000
     5.543449320  9.601536500  0.000000000     0.000000000  0.104149997  0.000000000
     0.000000000  0.000000000 29.052411640     0.000000000  0.000000000  0.034420550

  length of vectors
    11.086899180 11.086899184 29.052411640     0.104149997  0.104149997  0.034420550


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.111
   0.03006551 -0.01735833  0.00000000       0.222
   0.03006551  0.01735833  0.00000000       0.222
   0.00000000  0.03471667  0.00000000       0.222
  -0.03006551  0.05207500  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
   0.33333333  0.33333333  0.00000000       0.222
   0.00000000  0.33333333  0.00000000       0.222
  -0.33333333  0.33333333  0.00000000       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.66095487  0.66316590  0.00063822
   0.41115860  0.91309459  0.00043969
   0.41116255  0.66319221  0.00057504
   0.16089577  0.91324162  0.00068347
   0.91102216  0.41298378  0.00071386
   0.91136779  0.16280687  0.00097678
   0.66126765  0.41294568  0.00069209
   0.16128799  0.16316459  0.00082504
   0.91090854  0.91309182  0.00079745
   0.91069362  0.66318818  0.00049687
   0.66100647  0.91294271  0.00065823
   0.16084980  0.66317861  0.00038434
   0.66124536  0.16262107  0.00083777
   0.41131925  0.41278280  0.00054794
   0.41116087  0.16289833  0.00097425
   0.16114543  0.41281050  0.00071841
   0.74459008  0.74601254  0.07975074
   0.74509956  0.49577120  0.07964388
   0.49477386  0.74632488  0.07954944
   0.99468401  0.49597454  0.07950657
   0.49488704  0.99588638  0.07989059
   0.24532350  0.24646274  0.08026260
   0.24478163  0.99674979  0.07953224
   0.99552519  0.24602503  0.07995705
   0.49504511  0.49576155  0.07932309
   0.24444707  0.74618630  0.07921445
   0.24490980  0.49575136  0.07930883
   0.99452172  0.74590323  0.07945326
   0.74508211  0.24560144  0.07973052
   0.74446997  0.99597727  0.07996956
   0.49470371  0.24601885  0.07993234
   0.99475722  0.99602018  0.08001447
   0.32872040  0.32942694  0.15799985
   0.07786088  0.57891511  0.15668853
   0.07863588  0.32898558  0.15784465
   0.82826740  0.57849200  0.15734902
   0.57801956  0.07900161  0.15789652
   0.57810967  0.82916503  0.15768456
   0.32808456  0.07961005  0.15784028
   0.82788810  0.82978450  0.15740862
   0.57914398  0.57894817  0.15687317
   0.57956165  0.32836621  0.15695590
   0.32845008  0.57975528  0.15623020
   0.83006014  0.32757805  0.15729563
   0.32686880  0.83157068  0.15664673
   0.07825031  0.07961240  0.15787009
   0.07775085  0.83005603  0.15719266
   0.82851549  0.07901213  0.15785316
   0.41154737  0.41171437  0.23486178
   0.41160589  0.16106895  0.23723412
   0.15891514  0.41294979  0.23640868
   0.66215104  0.16146601  0.23672032
   0.16067411  0.66447527  0.23445149
   0.91107232  0.91264991  0.23706443
   0.90969860  0.66345003  0.23561936
   0.66140269  0.91241160  0.23708972
   0.16136075  0.16196936  0.23727589
   0.91133311  0.41213670  0.23688459
   0.91188768  0.16182965  0.23724406
   0.66453641  0.41199036  0.23523771
   0.41140468  0.91337272  0.23691224
   0.41206907  0.66649873  0.23409189
   0.16139528  0.91334540  0.23683535
   0.66180618  0.66276699  0.23685820
   0.54711945  0.39485521  0.32009005
   0.44851240  0.56024479  0.30362458
   0.25162756  0.49945204  0.32593462
   0.10434544  0.63191759  0.32429831
   0.44409903  0.48137719  0.31809960
   0.15322750  0.53125144  0.32254218
   0.59382005  0.39002673  0.38193398
   0.32980586  0.52109480  0.40044002
   0.47151050  0.40918753  0.40439960
 
 position of ions in cartesian coordinates  (Angst):
  11.00416656  6.36741159  0.01854183
   9.62016753  8.76711103  0.01277405
   8.23489014  6.36766421  0.01670630
   6.84634382  8.76852275  0.01985645
  12.38976549  3.96527884  0.02073935
  11.00675444  1.56319610  0.02837781
   9.62055122  3.96491302  0.02010688
   2.69267832  1.56663077  0.02396940
  15.16082937  8.76708444  0.02316785
  13.77311841  6.36762552  0.01443527
  12.38936374  8.76565275  0.01912317
   5.45962253  6.36753363  0.01116600
   8.23264230  1.56141214  0.02433924
   6.84849559  3.96334912  0.01591898
   5.46151775  1.56407426  0.02830431
   4.07499722  3.96361508  0.02087154
  12.39067785  7.16286663  2.31695133
  11.00912622  4.76016527  2.31384679
   9.62272205  7.16586558  2.31110308
  13.77737106  4.76211765  2.30985760
  11.00740839  9.56203943  2.32101431
   4.08613062  2.36642099  2.33182209
   8.23930120  9.57032949  2.31060338
  12.40111470  2.36221831  2.32294513
   8.23674425  4.76007262  2.30452706
   6.84660596  7.16453500  2.30137081
   5.46346280  4.75997478  2.30411278
  15.16103880  7.16181709  2.30830882
   9.62212937  2.35815119  2.31636389
  13.77501302  9.56291211  2.32330858
   6.84852318  2.36215897  2.32222725
  16.55016040  9.56332411  2.32461332
   5.47065148  3.16300479  4.59027668
   4.07242230  5.55847456  4.55217967
   2.69554296  3.15876705  4.58576775
  12.38975824  5.55441205  4.57136850
   6.84638601  0.75853684  4.58727470
  11.00587795  7.96125830  4.58111675
   4.07875472  0.76437880  4.58564079
  13.77858022  7.96720616  4.57310002
   9.63028076  5.55879199  4.55754391
   8.24582303  3.15282015  4.55994742
   6.85533694  5.56654148  4.53886408
  11.01870540  3.14525260  4.56981739
   8.23373135  7.98435624  4.55096528
   1.30888060  0.76440136  4.58650684
   5.46338937  7.96981327  4.56682587
   9.62366745  0.75863785  4.58601498
   6.84510194  3.95309055  6.82330111
   5.45631057  1.54650940  6.89222331
   4.05104237  3.96495248  6.86824229
   8.23628047  1.55032179  6.87729618
   5.46486264  6.37998356  6.81138120
  15.16019548  8.76284142  6.88729341
  13.76353828  6.37013968  6.84531064
  12.39081240  8.76055328  6.88802814
   2.68685931  1.55515472  6.89343683
  12.38851722  3.95714557  6.88206862
  11.00710123  1.55381329  6.89251209
   9.65149586  3.95574048  6.83422278
   9.62443759  8.76978151  6.88287192
   8.26327017  6.39941188  6.80093395
   6.85245713  8.76951920  6.88063808
  11.01139361  6.36358145  6.88130193
   8.25471803  3.79121671  9.29938789
   8.07830036  5.37921080  8.82102628
   5.55845646  4.79550699  9.46918675
   4.65987051  6.06737981  9.42164800
   7.59217123  4.62196066  9.24156052
   4.64378328  5.10083009  9.37062818
   8.74571644  3.74485588 11.09610321
   6.54518693  5.00331074 11.63374830
   7.49589971  3.92882900 11.74878365
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   56231
 k-point   2 :   0.3333-0.0000 0.0000  plane waves:   56149
 k-point   3 :   0.3333 0.3333 0.0000  plane waves:   56149
 k-point   4 :   0.0000 0.3333 0.0000  plane waves:   56149
 k-point   5 :  -0.3333 0.3333 0.0000  plane waves:   56196

 maximum and minimum number of plane-waves per node :      3542     3485

 maximum number of plane-waves:     56231
 maximum index in each direction: 
   IXMAX=   18   IYMAX=   18   IZMAX=   47
   IXMIN=  -18   IYMIN=  -18   IZMIN=  -47

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    80 to avoid them
 WARNING: aliasing errors must be expected set NGY to    80 to avoid them
 NGZ is ok and might be reduce to   192

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   106677. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      14248. kBytes
   fftplans  :      13814. kBytes
   grid      :      16204. kBytes
   one-center:        155. kBytes
   wavefun   :      32256. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 37   NGY = 37   NGZ = 95
  (NGX  =144   NGY  =144   NGZ  =384)
  gives a total of 130055 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     674.0000000 magnetization      73.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         4627 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 5



--------------------------------------- Ionic step        1  -------------------------------------------




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


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

 eigenvalue-minimisations  :  8992
 total energy-change (2. order) : 0.4225893E+04  (-0.2538528E+05)
 number of electron     674.0000000 magnetization      73.0000000
 augmentation part      674.0000000 magnetization      73.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   237,
 dipolmoment           0.000000      0.000000     -0.000338 electrons x Angstroem
 Tr[quadrupol]    -14401.329379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.006238 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65851987
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -403239.93027716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.72083332
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.00071807
  eigenvalues    EBANDS =      2468.20251044
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4225.89250340 eV

  energy without entropy =     4225.89178533  energy(sigma->0) =     4225.89226404


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




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


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

 eigenvalue-minimisations  : 10976
 total energy-change (2. order) :-0.4328446E+04  (-0.3928145E+04)
 number of electron     674.0000000 magnetization      73.0000000
 augmentation part      674.0000000 magnetization      73.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   237,
 dipolmoment           0.000000      0.000000     -0.000338 electrons x Angstroem
 Tr[quadrupol]    -14401.329379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.006238 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65851987
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -403239.93027716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.72083332
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =        -0.00439509
  eigenvalues    EBANDS =     -1860.23829865
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.55341885 eV

  energy without entropy =     -102.54902376  energy(sigma->0) =     -102.55195382


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




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


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

 eigenvalue-minimisations  : 10216
 total energy-change (2. order) :-0.3240173E+03  (-0.3025318E+03)
 number of electron     674.0000000 magnetization      73.0000000
 augmentation part      674.0000000 magnetization      73.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   237,
 dipolmoment           0.000000      0.000000     -0.000338 electrons x Angstroem
 Tr[quadrupol]    -14401.329379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.006238 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65851987
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -403239.93027716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.72083332
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.00938721
  eigenvalues    EBANDS =     -2184.26940075
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.57073865 eV

  energy without entropy =     -426.58012586  energy(sigma->0) =     -426.57386772


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




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


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

 eigenvalue-minimisations  : 10744
 total energy-change (2. order) :-0.8573963E+01  (-0.8467830E+01)
 number of electron     674.0000000 magnetization      73.0000000
 augmentation part      674.0000000 magnetization      73.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   237,
 dipolmoment           0.000000      0.000000     -0.000338 electrons x Angstroem
 Tr[quadrupol]    -14401.329379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.006238 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65851987
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -403239.93027716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.72083332
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.01116977
  eigenvalues    EBANDS =     -2192.84514647
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -435.14470181 eV

  energy without entropy =     -435.15587157  energy(sigma->0) =     -435.14842506


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




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


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

 eigenvalue-minimisations  : 11072
 total energy-change (2. order) :-0.2932343E+00  (-0.2924786E+00)
 number of electron     674.0000008 magnetization      69.8699864
 augmentation part      188.3163614 magnetization      53.6381877

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   237,
 dipolmoment           0.000000      0.000000     -0.000338 electrons x Angstroem
 Tr[quadrupol]    -14401.329379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.006238 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10045E+02    rms(broyden)= 0.10045E+02
  rms(prec ) = 0.10122E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65851987
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -403239.93027716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.72083332
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.01125158
  eigenvalues    EBANDS =     -2193.13846255
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -435.43793608 eV

  energy without entropy =     -435.44918766  energy(sigma->0) =     -435.44168661


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




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


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

 eigenvalue-minimisations  :  9690
 total energy-change (2. order) : 0.4556934E+02  (-0.1112549E+02)
 number of electron     674.0000009 magnetization      67.2341701
 augmentation part      199.5114166 magnetization      50.6577133

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   246,
 dipolmoment           0.000000      0.000000      0.900181 electrons x Angstroem
 Tr[quadrupol]    -14387.663036

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.023706 eV
 added-field ion interaction          7.564331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73904E+01    rms(broyden)= 0.73898E+01
  rms(prec ) = 0.79744E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8914
  0.8914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1361.19290688
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402391.99561689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.25310518
  PAW double counting   =     52149.80106276   -50441.81074905
  entropy T*S    EENTRO =         0.00509679
  eigenvalues    EBANDS =     -2917.70267198
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -389.86859116 eV

  energy without entropy =     -389.87368795  energy(sigma->0) =     -389.87029009


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




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


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

 eigenvalue-minimisations  : 11464
 total energy-change (2. order) :-0.4495047E+03  (-0.4819089E+02)
 number of electron     674.0000007 magnetization      65.7709251
 augmentation part      181.0200436 magnetization      45.3950196

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   260,
 dipolmoment           0.000000      0.000000     -6.826074 electrons x Angstroem
 Tr[quadrupol]    -14395.058704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.363138 eV
 added-field ion interaction       -342.489351 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15324E+02    rms(broyden)= 0.15324E+02
  rms(prec ) = 0.20735E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5911
  1.0440  0.1382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1009.79979256
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -403217.38542190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       368.15803424
  PAW double counting   =     55974.26425403   -54297.68910992
  entropy T*S    EENTRO =         0.00662902
  eigenvalues    EBANDS =     -2151.91573595
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -839.37328277 eV

  energy without entropy =     -839.37991179  energy(sigma->0) =     -839.37549244


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




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


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

 eigenvalue-minimisations  :  9965
 total energy-change (2. order) : 0.3418766E+03  (-0.1142065E+02)
 number of electron     674.0000009 magnetization      62.8701900
 augmentation part      195.3646592 magnetization      51.0225709

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   258,
 dipolmoment           0.000000      0.000000      1.890198 electrons x Angstroem
 Tr[quadrupol]    -14403.770252

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.104523 eV
 added-field ion interaction         83.558993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92028E+01    rms(broyden)= 0.92024E+01
  rms(prec ) = 0.10309E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6173
  1.3772  0.3139  0.1609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1437.10675105
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402994.49707855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       367.47047750
  PAW double counting   =     57918.06891507   -56265.68762307
  entropy T*S    EENTRO =        -0.00082993
  eigenvalues    EBANDS =     -2435.34554897
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -497.49666174 eV

  energy without entropy =     -497.49583181  energy(sigma->0) =     -497.49638509


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




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


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

 eigenvalue-minimisations  : 10160
 total energy-change (2. order) : 0.6805574E+02  (-0.6766023E+01)
 number of electron     674.0000009 magnetization      59.9612314
 augmentation part      199.3608875 magnetization      50.0635707

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.811678 electrons x Angstroem
 Tr[quadrupol]    -14381.945166

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.019274 eV
 added-field ion interaction        -28.616216 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62117E+01    rms(broyden)= 0.62113E+01
  rms(prec ) = 0.85366E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7163
  1.7035  0.6777  0.3649  0.1191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1325.01679203
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402369.16329008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       372.23531430
  PAW double counting   =     60809.37784335   -59187.83348556
  entropy T*S    EENTRO =         0.00118168
  eigenvalues    EBANDS =     -2854.46355074
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -429.44091985 eV

  energy without entropy =     -429.44210153  energy(sigma->0) =     -429.44131375


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




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


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

 eigenvalue-minimisations  : 10336
 total energy-change (2. order) : 0.5139472E+02  (-0.3982661E+01)
 number of electron     674.0000009 magnetization      57.8060475
 augmentation part      200.0261963 magnetization      42.6846788

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000     -2.326477 electrons x Angstroem
 Tr[quadrupol]    -14410.852015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158342 eV
 added-field ion interaction       -109.786641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34784E+01    rms(broyden)= 0.34783E+01
  rms(prec ) = 0.49521E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7182
  1.8180  0.6528  0.6528  0.3456  0.1216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1243.70729885
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -403044.18690449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       377.29406336
  PAW double counting   =     61416.74771248   -59789.45863804
  entropy T*S    EENTRO =        -0.01739320
  eigenvalues    EBANDS =     -2057.52061038
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -378.04619626 eV

  energy without entropy =     -378.02880306  energy(sigma->0) =     -378.04039853


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




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


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

 eigenvalue-minimisations  : 10435
 total energy-change (2. order) :-0.9559095E+01  (-0.2183345E+01)
 number of electron     674.0000009 magnetization      56.2692351
 augmentation part      200.3555291 magnetization      40.3736934

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   260,
 dipolmoment           0.000000      0.000000     -0.520247 electrons x Angstroem
 Tr[quadrupol]    -14421.712036

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007918 eV
 added-field ion interaction        -26.102715 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45843E+01    rms(broyden)= 0.45838E+01
  rms(prec ) = 0.60297E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6899
  2.1260  0.6702  0.4769  0.4769  0.1222  0.2671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1327.54164839
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -403187.08272984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       376.45592679
  PAW double counting   =     62018.59616777   -60394.04319156
  entropy T*S    EENTRO =        -0.01747198
  eigenvalues    EBANDS =     -2004.44391645
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -387.60529173 eV

  energy without entropy =     -387.58781975  energy(sigma->0) =     -387.59946773


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




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


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

 eigenvalue-minimisations  :  9979
 total energy-change (2. order) : 0.1348198E+02  (-0.5983859E+00)
 number of electron     674.0000009 magnetization      55.3904276
 augmentation part      200.5192637 magnetization      39.6906937

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000     -0.210648 electrons x Angstroem
 Tr[quadrupol]    -14416.081094

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001298 eV
 added-field ion interaction         -9.940494 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28893E+01    rms(broyden)= 0.28892E+01
  rms(prec ) = 0.36547E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  2.0137  0.5109  0.5109  0.5957  0.5957  0.1220  0.2754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1343.71048946
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -403074.27563181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.30283240
  PAW double counting   =     62707.14949278   -61090.60207982
  entropy T*S    EENTRO =        -0.00062048
  eigenvalues    EBANDS =     -2110.79607281
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.12331512 eV

  energy without entropy =     -374.12269464  energy(sigma->0) =     -374.12310830


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




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


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

 eigenvalue-minimisations  : 10198
 total energy-change (2. order) : 0.1837809E+01  (-0.3180495E+00)
 number of electron     674.0000009 magnetization      54.4028570
 augmentation part      201.1545789 magnetization      38.1453806

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.205256 electrons x Angstroem
 Tr[quadrupol]    -14407.972023

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001233 eV
 added-field ion interaction          7.848821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20610E+01    rms(broyden)= 0.20610E+01
  rms(prec ) = 0.26607E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  2.0606  0.6467  0.6467  0.5499  0.1221  0.4143  0.4143  0.2581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1361.49986991
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402878.87164241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       373.97714516
  PAW double counting   =     62419.26854076   -60800.93327068
  entropy T*S    EENTRO =         0.00356858
  eigenvalues    EBANDS =     -2322.61799277
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -372.28550629 eV

  energy without entropy =     -372.28907487  energy(sigma->0) =     -372.28669582


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




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


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

 eigenvalue-minimisations  : 10243
 total energy-change (2. order) :-0.1479182E+01  (-0.1848949E+00)
 number of electron     674.0000009 magnetization      52.6858735
 augmentation part      201.1184031 magnetization      37.0836213

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000      0.363596 electrons x Angstroem
 Tr[quadrupol]    -14402.575843

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003868 eV
 added-field ion interaction         12.818806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13322E+01    rms(broyden)= 0.13321E+01
  rms(prec ) = 0.14507E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6448
  2.1164  0.8011  0.8011  0.5530  0.4468  0.4468  0.1221  0.2813  0.2345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1366.46722022
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402779.88956311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       370.64928679
  PAW double counting   =     62528.19184177   -60910.85421252
  entropy T*S    EENTRO =        -0.01556825
  eigenvalues    EBANDS =     -2423.70196811
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -373.76468804 eV

  energy without entropy =     -373.74911979  energy(sigma->0) =     -373.75949862


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




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


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

 eigenvalue-minimisations  : 10422
 total energy-change (2. order) :-0.5298718E+01  (-0.1358437E+00)
 number of electron     674.0000009 magnetization      50.8087944
 augmentation part      201.1327561 magnetization      35.6061906

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000      0.503802 electrons x Angstroem
 Tr[quadrupol]    -14397.739350

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007425 eV
 added-field ion interaction         14.755564 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14697E+01    rms(broyden)= 0.14697E+01
  rms(prec ) = 0.17087E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6575
  2.0478  0.8559  0.8559  0.6706  0.6706  0.4407  0.4407  0.1221  0.2546  0.2165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1368.40041984
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402702.84949810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       366.76947962
  PAW double counting   =     62716.61250437   -61100.39328831
  entropy T*S    EENTRO =        -0.01507959
  eigenvalues    EBANDS =     -2502.97621948
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -379.06340648 eV

  energy without entropy =     -379.04832689  energy(sigma->0) =     -379.05837995


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




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


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

 eigenvalue-minimisations  : 10565
 total energy-change (2. order) :-0.3223287E+01  (-0.1538240E+00)
 number of electron     674.0000009 magnetization      48.6426701
 augmentation part      200.7591844 magnetization      33.0788103

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   252,
 dipolmoment           0.000000      0.000000      0.376570 electrons x Angstroem
 Tr[quadrupol]    -14398.970488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004148 eV
 added-field ion interaction          9.905606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12406E+01    rms(broyden)= 0.12406E+01
  rms(prec ) = 0.14526E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6821
  1.9936  1.1058  1.1058  0.7312  0.7312  0.1221  0.4613  0.3843  0.3843  0.2855
  0.1980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.55373901
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402752.26135209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       364.88653731
  PAW double counting   =     62663.99218366   -61045.04267409
  entropy T*S    EENTRO =        -0.00652537
  eigenvalues    EBANDS =     -2452.79687684
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.28669325 eV

  energy without entropy =     -382.28016788  energy(sigma->0) =     -382.28451812


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




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


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

 eigenvalue-minimisations  : 10950
 total energy-change (2. order) :-0.4330514E+01  (-0.1693049E+00)
 number of electron     674.0000009 magnetization      45.9313613
 augmentation part      200.3433156 magnetization      30.8142049

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   251,
 dipolmoment           0.000000      0.000000      0.218259 electrons x Angstroem
 Tr[quadrupol]    -14401.075455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001394 eV
 added-field ion interaction          5.090070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96421E+00    rms(broyden)= 0.96419E+00
  rms(prec ) = 0.10988E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7095
  2.1412  1.3273  1.3273  0.7137  0.7137  0.6786  0.3855  0.3855  0.1221  0.2848
  0.2429  0.1918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1358.74095805
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402821.81676227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       361.76974439
  PAW double counting   =     62617.17531801   -60996.01913267
  entropy T*S    EENTRO =        -0.00548412
  eigenvalues    EBANDS =     -2381.85012333
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -386.61720678 eV

  energy without entropy =     -386.61172266  energy(sigma->0) =     -386.61537874


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




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


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

 eigenvalue-minimisations  : 10813
 total energy-change (2. order) :-0.4178315E+01  (-0.1189649E+00)
 number of electron     674.0000009 magnetization      43.6538113
 augmentation part      200.2288444 magnetization      29.0613834

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000      0.189291 electrons x Angstroem
 Tr[quadrupol]    -14401.115735

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001048 eV
 added-field ion interaction          8.932681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83135E+00    rms(broyden)= 0.83133E+00
  rms(prec ) = 0.10222E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7179
  2.1777  1.8100  1.1114  0.7215  0.7215  0.7091  0.4280  0.4280  0.3896  0.1221
  0.2616  0.2616  0.1911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1362.58391408
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402838.24841464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       358.90560292
  PAW double counting   =     62632.12336024   -61010.82000501
  entropy T*S    EENTRO =        -0.00892693
  eigenvalues    EBANDS =     -2370.71932724
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -390.79552142 eV

  energy without entropy =     -390.78659448  energy(sigma->0) =     -390.79254577


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




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


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

 eigenvalue-minimisations  : 10871
 total energy-change (2. order) :-0.3269296E+01  (-0.8892341E-01)
 number of electron     674.0000009 magnetization      41.2696113
 augmentation part      200.2841883 magnetization      27.5569251

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   262,
 dipolmoment           0.000000      0.000000      0.239086 electrons x Angstroem
 Tr[quadrupol]    -14400.316770

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001672 eV
 added-field ion interaction         13.422508 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82564E+00    rms(broyden)= 0.82563E+00
  rms(prec ) = 0.10266E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7316
  2.1907  2.1907  0.7697  0.7697  0.8586  0.8586  0.5933  0.4170  0.4170  0.1221
  0.3555  0.2751  0.2328  0.1915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1367.07311740
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402817.27640133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       356.64667910
  PAW double counting   =     62587.19959841   -60966.02483439
  entropy T*S    EENTRO =        -0.01222240
  eigenvalues    EBANDS =     -2397.05902934
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -394.06481740 eV

  energy without entropy =     -394.05259500  energy(sigma->0) =     -394.06074326


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




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


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

 eigenvalue-minimisations  : 11307
 total energy-change (2. order) :-0.2992631E+01  (-0.9073918E-01)
 number of electron     674.0000009 magnetization      39.6058224
 augmentation part      200.3708391 magnetization      26.9570514

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   262,
 dipolmoment           0.000000      0.000000      0.325801 electrons x Angstroem
 Tr[quadrupol]    -14399.697330

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003105 eV
 added-field ion interaction         18.290753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70131E+00    rms(broyden)= 0.70130E+00
  rms(prec ) = 0.81580E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7287
  2.2281  2.2281  0.9426  0.9426  0.7961  0.7961  0.5740  0.5740  0.3833  0.3833
  0.1221  0.2816  0.2442  0.2442  0.1906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1371.93992949
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402793.92401879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       354.42864628
  PAW double counting   =     62463.22653019   -60841.47334766
  entropy T*S    EENTRO =        -0.01901481
  eigenvalues    EBANDS =     -2426.62444821
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -397.05744835 eV

  energy without entropy =     -397.03843354  energy(sigma->0) =     -397.05111008


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




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


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

 eigenvalue-minimisations  : 10761
 total energy-change (2. order) :-0.1802020E+01  (-0.4005336E-01)
 number of electron     674.0000009 magnetization      37.2052868
 augmentation part      200.4082394 magnetization      25.3071793

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   262,
 dipolmoment           0.000000      0.000000      0.387061 electrons x Angstroem
 Tr[quadrupol]    -14399.270885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004383 eV
 added-field ion interaction         21.729943 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65592E+00    rms(broyden)= 0.65592E+00
  rms(prec ) = 0.74836E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7395
  2.5803  1.9589  1.1430  1.1430  0.7500  0.7500  0.6736  0.6736  0.3969  0.3969
  0.1221  0.3094  0.2646  0.2646  0.1911  0.2137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1375.37784163
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402780.25774793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       353.12225012
  PAW double counting   =     62414.03900340   -60792.14749887
  entropy T*S    EENTRO =        -0.02261245
  eigenvalues    EBANDS =     -2444.35897931
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -398.85946825 eV

  energy without entropy =     -398.83685580  energy(sigma->0) =     -398.85193076


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




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


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

 eigenvalue-minimisations  : 11393
 total energy-change (2. order) :-0.2119650E+01  (-0.5529065E-01)
 number of electron     674.0000009 magnetization      31.8034840
 augmentation part      200.4172418 magnetization      20.7561992

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   262,
 dipolmoment           0.000000      0.000000      0.445559 electrons x Angstroem
 Tr[quadrupol]    -14398.744200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005808 eV
 added-field ion interaction         25.014089 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68567E+00    rms(broyden)= 0.68567E+00
  rms(prec ) = 0.79907E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8580
  3.7404  2.2250  1.4921  1.4921  0.7412  0.7412  0.6729  0.6729  0.6732  0.3987
  0.3987  0.1221  0.3123  0.2708  0.2404  0.1912  0.2003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1378.66056315
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402767.07162402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       351.60136492
  PAW double counting   =     62381.06599737   -60759.24131771
  entropy T*S    EENTRO =        -0.01617167
  eigenvalues    EBANDS =     -2461.36620559
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -400.97911840 eV

  energy without entropy =     -400.96294673  energy(sigma->0) =     -400.97372785


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




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


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

 eigenvalue-minimisations  : 12833
 total energy-change (2. order) :-0.3742556E+01  (-0.1843282E+00)
 number of electron     674.0000009 magnetization      28.0623783
 augmentation part      200.2583342 magnetization      19.1513951

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   260,
 dipolmoment           0.000000      0.000000      0.393553 electrons x Angstroem
 Tr[quadrupol]    -14399.510994

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004531 eV
 added-field ion interaction         19.746014 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65263E+00    rms(broyden)= 0.65262E+00
  rms(prec ) = 0.73620E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9022
  4.6897  2.3818  1.5651  1.5651  0.7504  0.7504  0.6795  0.6795  0.6929  0.3939
  0.3939  0.1221  0.3810  0.2924  0.2703  0.2418  0.1911  0.1986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1373.39376453
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402783.93147825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       348.99811828
  PAW double counting   =     62259.12794207   -60636.49497076
  entropy T*S    EENTRO =        -0.02239496
  eigenvalues    EBANDS =     -2441.18093063
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -404.72167457 eV

  energy without entropy =     -404.69927961  energy(sigma->0) =     -404.71420958


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




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


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

 eigenvalue-minimisations  : 12046
 total energy-change (2. order) :-0.2445132E+01  (-0.7691395E-01)
 number of electron     674.0000009 magnetization      26.2385553
 augmentation part      200.1456624 magnetization      18.8123201

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000      0.276450 electrons x Angstroem
 Tr[quadrupol]    -14400.878456

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002236 eV
 added-field ion interaction         13.045693 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51634E+00    rms(broyden)= 0.51633E+00
  rms(prec ) = 0.54533E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8899
  5.0416  2.3861  1.6008  1.6008  0.7542  0.7542  0.6993  0.6993  0.6371  0.3890
  0.3890  0.3909  0.1221  0.2702  0.2733  0.2733  0.2358  0.1912  0.2002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1366.69573878
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402806.72276611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       347.09083493
  PAW double counting   =     62147.51800717   -60524.08002953
  entropy T*S    EENTRO =        -0.02479091
  eigenvalues    EBANDS =     -2413.03207578
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -407.16680629 eV

  energy without entropy =     -407.14201538  energy(sigma->0) =     -407.15854266


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




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


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

 eigenvalue-minimisations  : 11032
 total energy-change (2. order) :-0.1558000E+01  (-0.1801104E-01)
 number of electron     674.0000009 magnetization      25.2755744
 augmentation part      200.1006254 magnetization      18.7026417

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   271,
 dipolmoment           0.000000      0.000000      0.199748 electrons x Angstroem
 Tr[quadrupol]    -14402.057427

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001167 eV
 added-field ion interaction         16.577739 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48640E+00    rms(broyden)= 0.48640E+00
  rms(prec ) = 0.50294E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8563
  5.1059  2.3898  1.6120  1.6120  0.7549  0.7549  0.7032  0.7032  0.6214  0.3872
  0.3872  0.3469  0.1221  0.2918  0.2918  0.2700  0.2378  0.1912  0.2016  0.1414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1370.22885309
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402819.14490043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       345.73389219
  PAW double counting   =     62113.55917015   -60489.97703241
  entropy T*S    EENTRO =        -0.02825236
  eigenvalues    EBANDS =     -2404.48481202
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -408.72480664 eV

  energy without entropy =     -408.69655427  energy(sigma->0) =     -408.71538918


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




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


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

 eigenvalue-minimisations  : 10573
 total energy-change (2. order) :-0.6841672E+00  (-0.5103385E-02)
 number of electron     674.0000009 magnetization      25.7454711
 augmentation part      200.0878306 magnetization      19.6777972

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   265,
 dipolmoment           0.000000      0.000000      0.156595 electrons x Angstroem
 Tr[quadrupol]    -14402.207576

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000717 eV
 added-field ion interaction         10.193058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48979E+00    rms(broyden)= 0.48979E+00
  rms(prec ) = 0.50536E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8587
  4.9842  2.3048  1.5664  1.5664  0.8593  0.7552  0.7552  0.6975  0.6975  0.5849
  0.5849  0.3969  0.3969  0.1221  0.3677  0.3177  0.2704  0.2404  0.1912  0.1995
  0.1740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.84462251
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402825.07286969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       345.12792733
  PAW double counting   =     62101.45259039   -60477.86573526
  entropy T*S    EENTRO =        -0.02880449
  eigenvalues    EBANDS =     -2392.25497980
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -409.40897387 eV

  energy without entropy =     -409.38016937  energy(sigma->0) =     -409.39937237


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




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


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

 eigenvalue-minimisations  : 10184
 total energy-change (2. order) : 0.2013989E+00  (-0.9311120E-03)
 number of electron     674.0000009 magnetization      27.5923552
 augmentation part      200.0956276 magnetization      21.2672300

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   262,
 dipolmoment           0.000000      0.000000      0.177712 electrons x Angstroem
 Tr[quadrupol]    -14402.015309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000924 eV
 added-field ion interaction          9.976926 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48501E+00    rms(broyden)= 0.48501E+00
  rms(prec ) = 0.50038E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8901
  4.9076  2.0107  2.2542  1.5275  1.5275  0.7584  0.7584  0.6750  0.6750  0.6792
  0.6792  0.5325  0.3996  0.3996  0.1221  0.3217  0.2751  0.2751  0.2411  0.1911
  0.1988  0.1726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.62828354
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402822.45424889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       345.29833904
  PAW double counting   =     62109.46033576   -60485.91756075
  entropy T*S    EENTRO =        -0.02896812
  eigenvalues    EBANDS =     -2394.58203069
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -409.20757495 eV

  energy without entropy =     -409.17860683  energy(sigma->0) =     -409.19791891


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




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


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

 eigenvalue-minimisations  : 11735
 total energy-change (2. order) : 0.5920458E+00  (-0.6480886E-02)
 number of electron     674.0000009 magnetization      30.3692013
 augmentation part      200.1322086 magnetization      23.0156205

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   273,
 dipolmoment           0.000000      0.000000      0.240279 electrons x Angstroem
 Tr[quadrupol]    -14401.724780

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001689 eV
 added-field ion interaction         21.375419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47629E+00    rms(broyden)= 0.47629E+00
  rms(prec ) = 0.49204E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9611
  4.9978  3.6155  2.3147  1.5041  1.5041  0.7579  0.7579  0.8802  0.8802  0.6699
  0.6699  0.6212  0.3960  0.3960  0.1221  0.3624  0.3003  0.2846  0.2685  0.2408
  0.1911  0.1989  0.1715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1375.02601118
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402811.86367982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       345.82453231
  PAW double counting   =     62138.57324356   -60515.21596727
  entropy T*S    EENTRO =        -0.02551590
  eigenvalues    EBANDS =     -2416.32242836
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -408.61552914 eV

  energy without entropy =     -408.59001325  energy(sigma->0) =     -408.60702385


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




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


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

 eigenvalue-minimisations  : 13353
 total energy-change (2. order) :-0.1384907E+00  (-0.1070001E-01)
 number of electron     674.0000009 magnetization      34.3196217
 augmentation part      200.1660729 magnetization      25.4630195

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   278,
 dipolmoment           0.000000      0.000000      0.331957 electrons x Angstroem
 Tr[quadrupol]    -14401.508005

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003224 eV
 added-field ion interaction         34.483311 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45895E+00    rms(broyden)= 0.45894E+00
  rms(prec ) = 0.46712E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0238
  5.4812  4.9906  2.3641  1.4939  1.4939  0.9828  0.9828  0.7546  0.7546  0.6841
  0.6841  0.5153  0.5153  0.3954  0.3954  0.1221  0.3264  0.3130  0.2691  0.2405
  0.2502  0.1911  0.1988  0.1717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1388.13236822
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402797.34891373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       345.98679582
  PAW double counting   =     62132.88366311   -60509.39402916
  entropy T*S    EENTRO =        -0.01154003
  eigenvalues    EBANDS =     -2444.39063920
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -408.75401981 eV

  energy without entropy =     -408.74247978  energy(sigma->0) =     -408.75017313


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




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


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

 eigenvalue-minimisations  : 13732
 total energy-change (2. order) :-0.1648801E+00  (-0.1263510E-01)
 number of electron     674.0000009 magnetization      32.3596957
 augmentation part      200.1852463 magnetization      22.2929908

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000      0.426087 electrons x Angstroem
 Tr[quadrupol]    -14399.530630

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005311 eV
 added-field ion interaction         31.548621 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58882E+00    rms(broyden)= 0.58881E+00
  rms(prec ) = 0.59702E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9523
  5.2331  4.2338  2.3267  1.4927  1.4927  0.9868  0.9868  0.7553  0.7553  0.6740
  0.6740  0.5692  0.4865  0.3958  0.3958  0.2697  0.1221  0.3245  0.3093  0.2697
  0.2406  0.2507  0.1911  0.1988  0.1717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1385.19559140
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402770.66656374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.23575708
  PAW double counting   =     62148.82077901   -60525.34672426
  entropy T*S    EENTRO =        -0.00835336
  eigenvalues    EBANDS =     -2468.53766121
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -408.91889994 eV

  energy without entropy =     -408.91054658  energy(sigma->0) =     -408.91611548


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




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


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

 eigenvalue-minimisations  : 10709
 total energy-change (2. order) :-0.5832994E+00  (-0.2431655E-02)
 number of electron     674.0000009 magnetization      20.7088945
 augmentation part      200.1715112 magnetization      11.1219307

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000      0.357737 electrons x Angstroem
 Tr[quadrupol]    -14399.991239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003744 eV
 added-field ion interaction         21.151017 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53637E+00    rms(broyden)= 0.53637E+00
  rms(prec ) = 0.54989E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9891
  7.2959  2.1923  1.8703  1.8703  1.5701  1.5701  1.0955  1.0955  0.7546  0.7546
  0.6674  0.6674  0.5986  0.5986  0.3966  0.3966  0.1221  0.3390  0.3086  0.2672
  0.2672  0.2408  0.1911  0.1988  0.2152  0.1717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1374.79955506
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402784.97880591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       345.56749791
  PAW double counting   =     62133.09693971   -60509.55439176
  entropy T*S    EENTRO =        -0.00908597
  eigenvalues    EBANDS =     -2443.81218350
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -409.50219930 eV

  energy without entropy =     -409.49311332  energy(sigma->0) =     -409.49917064


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




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


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

 eigenvalue-minimisations  : 16437
 total energy-change (2. order) :-0.2480652E+01  (-0.1209443E+00)
 number of electron     674.0000009 magnetization      13.6060319
 augmentation part      200.0473726 magnetization       8.7231280

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   271,
 dipolmoment           0.000000      0.000000     -0.091293 electrons x Angstroem
 Tr[quadrupol]    -14405.421962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000244 eV
 added-field ion interaction         -7.576691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58453E+00    rms(broyden)= 0.58450E+00
  rms(prec ) = 0.63188E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0880
  9.8010  2.1085  2.1085  2.1390  1.6780  1.6780  1.1577  1.1577  0.7547  0.7547
  0.6911  0.6911  0.5919  0.5919  0.3969  0.3969  0.1221  0.3823  0.3435  0.3014
  0.2730  0.2597  0.2408  0.1717  0.1912  0.1989  0.1941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1346.07534702
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402874.00021737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.22034431
  PAW double counting   =     62049.18767822   -60425.47275432
  entropy T*S    EENTRO =        -0.02386447
  eigenvalues    EBANDS =     -2326.35765995
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.98285140 eV

  energy without entropy =     -411.95898694  energy(sigma->0) =     -411.97489658


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




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


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

 eigenvalue-minimisations  : 15280
 total energy-change (2. order) :-0.9046530E+00  (-0.3707241E-01)
 number of electron     674.0000009 magnetization       5.1886925
 augmentation part      199.9761619 magnetization       2.9708937

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   274,
 dipolmoment           0.000000      0.000000     -0.362485 electrons x Angstroem
 Tr[quadrupol]    -14408.119401

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003844 eV
 added-field ion interaction        -33.328396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54885E+00    rms(broyden)= 0.54883E+00
  rms(prec ) = 0.58984E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2031
 13.5448  1.9954  1.9954  2.1448  1.8586  1.8586  1.1356  1.1356  0.7552  0.7552
  0.7092  0.7092  0.5987  0.5987  0.5110  0.3963  0.3963  0.1221  0.3615  0.3057
  0.2866  0.2691  0.2407  0.2523  0.1988  0.1911  0.1716  0.1875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1320.32004128
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402922.87753439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       342.39694332
  PAW double counting   =     62015.85227991   -60392.33176719
  entropy T*S    EENTRO =        -0.00453141
  eigenvalues    EBANDS =     -2251.63121107
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -412.88750438 eV

  energy without entropy =     -412.88297297  energy(sigma->0) =     -412.88599391


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




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


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

 eigenvalue-minimisations  : 15172
 total energy-change (2. order) :-0.8192776E+00  (-0.3322871E-01)
 number of electron     674.0000009 magnetization       3.6554595
 augmentation part      199.9659419 magnetization       2.7983696

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   273,
 dipolmoment           0.000000      0.000000     -0.677125 electrons x Angstroem
 Tr[quadrupol]    -14411.262294

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.013413 eV
 added-field ion interaction        -60.237456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36758E+00    rms(broyden)= 0.36757E+00
  rms(prec ) = 0.40803E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1901
 14.1342  2.1011  1.9189  1.9189  1.9422  1.9422  1.1012  1.1012  0.7557  0.7557
  0.7369  0.7369  0.6128  0.6128  0.3954  0.3954  0.4076  0.4076  0.1221  0.3191
  0.2836  0.2836  0.2801  0.2411  0.2569  0.1988  0.1911  0.1717  0.1874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1293.40141229
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402971.49437073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.61935665
  PAW double counting   =     61955.81515461   -60332.40199064
  entropy T*S    EENTRO =         0.01335910
  eigenvalues    EBANDS =     -2176.04797848
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -413.70678203 eV

  energy without entropy =     -413.72014113  energy(sigma->0) =     -413.71123506


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




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


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

 eigenvalue-minimisations  : 11126
 total energy-change (2. order) :-0.4075279E+00  (-0.2354184E-02)
 number of electron     674.0000009 magnetization       3.5772257
 augmentation part      199.8596391 magnetization       3.0238861

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   273,
 dipolmoment           0.000000      0.000000     -0.732085 electrons x Angstroem
 Tr[quadrupol]    -14411.787363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.015679 eV
 added-field ion interaction        -65.126758 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35730E+00    rms(broyden)= 0.35721E+00
  rms(prec ) = 0.40116E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1599
 14.1329  2.0965  1.9912  1.9912  1.8948  1.8948  1.0712  1.0712  0.7558  0.7558
  0.7406  0.7406  0.6241  0.6241  0.3964  0.3964  0.3803  0.3803  0.1221  0.3455
  0.3455  0.3121  0.2729  0.2615  0.2411  0.2139  0.1988  0.1911  0.1716  0.1837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1288.50984420
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402977.22952316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.19842055
  PAW double counting   =     61957.76496340   -60334.52075960
  entropy T*S    EENTRO =         0.00132781
  eigenvalues    EBANDS =     -2165.22685833
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.11430997 eV

  energy without entropy =     -414.11563778  energy(sigma->0) =     -414.11475257


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




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


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

 eigenvalue-minimisations  : 10354
 total energy-change (2. order) : 0.6408398E-01  (-0.4902092E-03)
 number of electron     674.0000009 magnetization       5.4507654
 augmentation part      199.9820384 magnetization       4.9498228

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   273,
 dipolmoment           0.000000      0.000000     -0.723576 electrons x Angstroem
 Tr[quadrupol]    -14411.663259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.015317 eV
 added-field ion interaction        -64.369785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32830E+00    rms(broyden)= 0.32825E+00
  rms(prec ) = 0.36622E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1862
 14.5909  2.2417  2.2417  1.8548  1.7974  1.7974  1.2159  1.2159  0.9391  0.9391
  0.7564  0.7564  0.6449  0.6449  0.6074  0.6074  0.3966  0.3966  0.4210  0.1221
  0.3528  0.3041  0.2783  0.2669  0.2406  0.2497  0.1989  0.1911  0.1716  0.1860
  0.1460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1289.26717939
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402970.97634347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.25139772
  PAW double counting   =     61960.89310213   -60337.71850104
  entropy T*S    EENTRO =         0.00482941
  eigenvalues    EBANDS =     -2172.16016529
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.05022599 eV

  energy without entropy =     -414.05505541  energy(sigma->0) =     -414.05183580


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




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


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

 eigenvalue-minimisations  : 13530
 total energy-change (2. order) :-0.7099588E+00  (-0.4061122E-02)
 number of electron     674.0000009 magnetization       3.2165721
 augmentation part      200.0035392 magnetization       2.4317014

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   273,
 dipolmoment           0.000000      0.000000     -0.647016 electrons x Angstroem
 Tr[quadrupol]    -14410.885991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.012247 eV
 added-field ion interaction        -57.558997 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28877E+00    rms(broyden)= 0.28877E+00
  rms(prec ) = 0.33704E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2960
 18.2079  2.1158  2.1158  2.1589  2.1589  1.4556  1.4556  1.5111  0.9709  0.9709
  0.7555  0.7555  0.6554  0.6554  0.6174  0.5518  0.5518  0.3964  0.3964  0.1221
  0.3605  0.3128  0.2920  0.2770  0.2655  0.2412  0.2412  0.1989  0.1911  0.1717
  0.1861  0.1562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1296.08103723
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402950.18602975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       340.41717938
  PAW double counting   =     62018.15750787   -60395.53008269
  entropy T*S    EENTRO =         0.00695613
  eigenvalues    EBANDS =     -2199.09502814
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.76018481 eV

  energy without entropy =     -414.76714094  energy(sigma->0) =     -414.76250352


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




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


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

 eigenvalue-minimisations  : 13890
 total energy-change (2. order) :-0.4286460E+00  (-0.5081182E-02)
 number of electron     674.0000009 magnetization       1.6073860
 augmentation part      200.0891569 magnetization       1.2313528

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   271,
 dipolmoment           0.000000      0.000000     -0.718312 electrons x Angstroem
 Tr[quadrupol]    -14411.440536

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.015095 eV
 added-field ion interaction        -59.615146 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20097E+00    rms(broyden)= 0.20096E+00
  rms(prec ) = 0.22513E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3526
 20.6749  2.2890  2.2890  1.9320  1.9320  1.5174  1.5174  1.5645  1.0191  1.0191
  0.7549  0.7549  0.6957  0.6957  0.6155  0.5683  0.5683  0.3966  0.3966  0.4492
  0.1221  0.3435  0.3090  0.2824  0.2808  0.2609  0.2409  0.2382  0.1989  0.1911
  0.1716  0.1862  0.1595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1294.02204130
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402935.04189543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.73403562
  PAW double counting   =     62021.41835824   -60399.42214951
  entropy T*S    EENTRO =         0.00164518
  eigenvalues    EBANDS =     -2211.28914140
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.18883085 eV

  energy without entropy =     -415.19047603  energy(sigma->0) =     -415.18937924


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




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


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

 eigenvalue-minimisations  : 12038
 total energy-change (2. order) :-0.8307781E-01  (-0.1701021E-02)
 number of electron     674.0000009 magnetization       1.0446557
 augmentation part      200.0814876 magnetization       0.9774365

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   270,
 dipolmoment           0.000000      0.000000     -0.778597 electrons x Angstroem
 Tr[quadrupol]    -14412.108853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.017735 eV
 added-field ion interaction        -62.295429 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18339E+00    rms(broyden)= 0.18339E+00
  rms(prec ) = 0.20843E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3694
 21.9075  2.4170  2.4170  1.8761  1.8761  1.6151  1.5384  1.5384  1.0589  1.0589
  0.7552  0.7552  0.7199  0.7199  0.5638  0.5638  0.5730  0.5730  0.3967  0.3967
  0.1221  0.3478  0.3158  0.3050  0.2749  0.2653  0.2401  0.2469  0.2127  0.1989
  0.1911  0.1861  0.1716  0.1619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1291.33911764
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402940.80120863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.56743643
  PAW double counting   =     62010.27921068   -60388.32318807
  entropy T*S    EENTRO =         0.00063428
  eigenvalues    EBANDS =     -2202.72218614
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.27190866 eV

  energy without entropy =     -415.27254294  energy(sigma->0) =     -415.27212009


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




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


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

 eigenvalue-minimisations  : 10720
 total energy-change (2. order) :-0.1674486E+00  (-0.6179982E-03)
 number of electron     674.0000009 magnetization       1.0274155
 augmentation part      200.0818115 magnetization       1.0678772

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   269,
 dipolmoment           0.000000      0.000000     -0.783547 electrons x Angstroem
 Tr[quadrupol]    -14412.213662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.017961 eV
 added-field ion interaction        -60.353631 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16176E+00    rms(broyden)= 0.16176E+00
  rms(prec ) = 0.18701E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3572
 22.2898  2.4897  2.4897  1.8688  1.8688  1.5626  1.5626  1.6049  1.0716  1.0716
  0.7554  0.7554  0.7409  0.7409  0.5519  0.5519  0.5534  0.5534  0.3965  0.3965
  0.4212  0.3727  0.1221  0.3139  0.2832  0.2797  0.2637  0.2395  0.2395  0.1988
  0.1911  0.1868  0.1716  0.1762  0.1650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1293.28068933
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402935.63130691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.33427320
  PAW double counting   =     62015.00379050   -60393.13975896
  entropy T*S    EENTRO =         0.00046700
  eigenvalues    EBANDS =     -2209.67578657
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.43935725 eV

  energy without entropy =     -415.43982425  energy(sigma->0) =     -415.43951292


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




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


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

 eigenvalue-minimisations  : 10526
 total energy-change (2. order) :-0.1442014E+00  (-0.3640844E-03)
 number of electron     674.0000009 magnetization       1.0712555
 augmentation part      200.0873231 magnetization       1.1108931

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000     -0.768131 electrons x Angstroem
 Tr[quadrupol]    -14412.043873

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.017261 eV
 added-field ion interaction        -56.874430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13803E+00    rms(broyden)= 0.13803E+00
  rms(prec ) = 0.15982E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3533
 22.5686  2.5201  2.5201  1.8639  1.8639  1.6068  1.6068  1.5738  1.1330  1.1330
  0.7560  0.7560  0.8027  0.8027  0.6081  0.6081  0.5791  0.5791  0.5842  0.3965
  0.3965  0.3678  0.1221  0.3251  0.3025  0.2713  0.2713  0.2516  0.2408  0.2295
  0.1989  0.1911  0.1862  0.1716  0.1649  0.1649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1296.76059006
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402926.02086092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.12941668
  PAW double counting   =     62024.44629099   -60402.68750057
  entropy T*S    EENTRO =        -0.00056194
  eigenvalues    EBANDS =     -2222.59920808
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.58355862 eV

  energy without entropy =     -415.58299668  energy(sigma->0) =     -415.58337130


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




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


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

 eigenvalue-minimisations  : 11399
 total energy-change (2. order) :-0.1736075E+00  (-0.6348449E-03)
 number of electron     674.0000009 magnetization       0.9090345
 augmentation part      200.1023488 magnetization       0.9372145

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   267,
 dipolmoment           0.000000      0.000000     -0.731321 electrons x Angstroem
 Tr[quadrupol]    -14411.580786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.015646 eV
 added-field ion interaction        -51.966927 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11707E+00    rms(broyden)= 0.11707E+00
  rms(prec ) = 0.13734E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3542
 22.8707  2.5662  2.5662  1.8735  1.8735  1.8499  1.5123  1.5123  1.2212  1.2212
  0.9284  0.9284  0.7557  0.7557  0.6454  0.6454  0.5913  0.5913  0.6035  0.3966
  0.3966  0.4021  0.1221  0.3463  0.3131  0.2949  0.2760  0.2655  0.2406  0.2459
  0.2177  0.1989  0.1911  0.1860  0.1716  0.1636  0.1636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1301.66970762
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402907.94434825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.85275041
  PAW double counting   =     62032.89214511   -60411.25314508
  entropy T*S    EENTRO =        -0.00034283
  eigenvalues    EBANDS =     -2245.36220831
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.75716616 eV

  energy without entropy =     -415.75682334  energy(sigma->0) =     -415.75705189


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




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


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

 eigenvalue-minimisations  : 12816
 total energy-change (2. order) :-0.7430221E-01  (-0.1571413E-02)
 number of electron     674.0000009 magnetization       0.8111955
 augmentation part      200.1383043 magnetization       0.8568829

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   264,
 dipolmoment           0.000000      0.000000     -0.658237 electrons x Angstroem
 Tr[quadrupol]    -14410.642739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.012675 eV
 added-field ion interaction        -40.881889 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85140E-01    rms(broyden)= 0.85138E-01
  rms(prec ) = 0.97663E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3567
 22.9551  2.8170  2.8170  2.1364  1.8846  1.8846  1.5517  1.5517  1.1713  1.1713
  0.9598  0.9598  0.7554  0.7554  0.6656  0.6656  0.5844  0.5844  0.5611  0.5611
  0.3966  0.3966  0.3614  0.3614  0.1221  0.3114  0.2942  0.2747  0.2641  0.2408
  0.2442  0.2174  0.1989  0.1911  0.1860  0.1716  0.1636  0.1636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1312.75771707
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402869.85964432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.59846869
  PAW double counting   =     62038.19336270   -60416.68783891
  entropy T*S    EENTRO =        -0.00065667
  eigenvalues    EBANDS =     -2294.22115209
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.83146838 eV

  energy without entropy =     -415.83081171  energy(sigma->0) =     -415.83124949


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




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


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

 eigenvalue-minimisations  : 11882
 total energy-change (2. order) :-0.8366923E-01  (-0.7092027E-03)
 number of electron     674.0000009 magnetization       0.8696849
 augmentation part      200.1583604 magnetization       0.8997069

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000     -0.588874 electrons x Angstroem
 Tr[quadrupol]    -14409.647946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.010145 eV
 added-field ion interaction        -34.816908 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64482E-01    rms(broyden)= 0.64480E-01
  rms(prec ) = 0.72260E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3551
 22.8852  3.1168  3.1168  2.1925  1.8875  1.8875  1.6271  1.6271  1.1163  1.1163
  1.0095  1.0095  0.7554  0.7554  0.6778  0.6778  0.6093  0.6093  0.6315  0.6315
  0.3965  0.3965  0.4335  0.3552  0.1221  0.3148  0.2972  0.2760  0.2760  0.2658
  0.2408  0.2453  0.2160  0.1989  0.1911  0.1860  0.1716  0.1636  0.1636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1318.82522911
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402842.39046973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.41034469
  PAW double counting   =     62041.82685130   -60420.36626439
  entropy T*S    EENTRO =        -0.00075966
  eigenvalues    EBANDS =     -2327.60834408
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.91513761 eV

  energy without entropy =     -415.91437795  energy(sigma->0) =     -415.91488439


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




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


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

 eigenvalue-minimisations  : 12256
 total energy-change (2. order) :-0.1165997E+00  (-0.9237606E-03)
 number of electron     674.0000009 magnetization       0.8809838
 augmentation part      200.1840745 magnetization       0.8519847

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   261,
 dipolmoment           0.000000      0.000000     -0.489728 electrons x Angstroem
 Tr[quadrupol]    -14408.265970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007016 eV
 added-field ion interaction        -26.032618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44637E-01    rms(broyden)= 0.44633E-01
  rms(prec ) = 0.46529E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3585
 22.7776  3.8426  3.0301  1.8852  1.8852  2.0838  1.6215  1.6215  1.2887  1.2887
  1.0278  1.0278  0.7555  0.7555  0.7695  0.7695  0.6516  0.6516  0.6162  0.6162
  0.5705  0.3965  0.3965  0.1221  0.3600  0.3529  0.3114  0.2926  0.2779  0.2675
  0.2537  0.2406  0.2429  0.2151  0.1989  0.1911  0.1860  0.1716  0.1636  0.1636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1327.61264691
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402806.07566140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.18686638
  PAW double counting   =     62050.26516444   -60428.86779482
  entropy T*S    EENTRO =        -0.00092221
  eigenvalues    EBANDS =     -2372.54031176
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.03173732 eV

  energy without entropy =     -416.03081510  energy(sigma->0) =     -416.03142991


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




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


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

 eigenvalue-minimisations  : 11942
 total energy-change (2. order) :-0.1175101E+00  (-0.7234040E-03)
 number of electron     674.0000009 magnetization       0.5695712
 augmentation part      200.2018367 magnetization       0.4877053

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000     -0.393633 electrons x Angstroem
 Tr[quadrupol]    -14407.145239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004533 eV
 added-field ion interaction        -13.877796 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43676E-01    rms(broyden)= 0.43673E-01
  rms(prec ) = 0.45811E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3826
 22.9129  5.1062  2.5002  2.2444  2.2444  1.8870  1.8870  1.5344  1.4137  1.4137
  0.9524  0.9524  0.7555  0.7555  0.8742  0.8742  0.6607  0.6607  0.6103  0.6103
  0.5966  0.3965  0.3965  0.4384  0.3774  0.1221  0.3439  0.3117  0.2941  0.2757
  0.2655  0.2475  0.2409  0.2409  0.2145  0.1989  0.1911  0.1860  0.1716  0.1636
  0.1636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1339.76995300
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402772.81535348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.99204765
  PAW double counting   =     62058.56609497   -60437.21414408
  entropy T*S    EENTRO =        -0.00087641
  eigenvalues    EBANDS =     -2417.83524422
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.14924742 eV

  energy without entropy =     -416.14837101  energy(sigma->0) =     -416.14895529


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




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


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

 eigenvalue-minimisations  : 11713
 total energy-change (2. order) :-0.7364470E-01  (-0.6336219E-03)
 number of electron     674.0000009 magnetization       0.1607643
 augmentation part      200.2167485 magnetization       0.0966347

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000     -0.324663 electrons x Angstroem
 Tr[quadrupol]    -14405.858861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003084 eV
 added-field ion interaction         -9.508863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39107E-01    rms(broyden)= 0.39105E-01
  rms(prec ) = 0.42653E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4326
 23.2904  6.9474  2.5404  2.5404  2.4126  1.8863  1.8863  1.4669  1.4669  1.3696
  1.2094  0.9598  0.9598  0.7555  0.7555  0.6996  0.6996  0.6647  0.6647  0.6261
  0.6261  0.6024  0.3965  0.3965  0.3884  0.1221  0.3523  0.3233  0.3085  0.2916
  0.2768  0.2657  0.2464  0.2405  0.2402  0.2144  0.1989  0.1911  0.1860  0.1716
  0.1636  0.1636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1344.14033532
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402743.95240635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.86790653
  PAW double counting   =     62063.23169813   -60441.91701561
  entropy T*S    EENTRO =        -0.00091742
  eigenvalues    EBANDS =     -2450.98076788
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.22289213 eV

  energy without entropy =     -416.22197471  energy(sigma->0) =     -416.22258632


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




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


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

 eigenvalue-minimisations  : 11516
 total energy-change (2. order) :-0.7375772E-01  (-0.4871433E-03)
 number of electron     674.0000009 magnetization       0.0307574
 augmentation part      200.2219247 magnetization       0.0299742

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   252,
 dipolmoment           0.000000      0.000000     -0.289525 electrons x Angstroem
 Tr[quadrupol]    -14405.060376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002452 eV
 added-field ion interaction         -7.615903 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36309E-01    rms(broyden)= 0.36309E-01
  rms(prec ) = 0.39458E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4435
 23.4109  7.8824  2.5583  2.5583  2.4275  1.8852  1.8852  1.4731  1.4731  1.4001
  1.4001  0.9853  0.9853  0.7555  0.7555  0.7685  0.7685  0.6338  0.6338  0.6198
  0.6198  0.5787  0.4997  0.3965  0.3965  0.1221  0.3755  0.3550  0.3150  0.3047
  0.2904  0.2763  0.2657  0.2463  0.2406  0.2395  0.2143  0.1989  0.1911  0.1860
  0.1716  0.1636  0.1636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1346.03392596
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402727.25987671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.77006039
  PAW double counting   =     62066.95481292   -60445.67808380
  entropy T*S    EENTRO =        -0.00089949
  eigenvalues    EBANDS =     -2469.50486426
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.29664984 eV

  energy without entropy =     -416.29575035  energy(sigma->0) =     -416.29635001


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




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


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

 eigenvalue-minimisations  : 11155
 total energy-change (2. order) :-0.5450009E-01  (-0.2825753E-03)
 number of electron     674.0000009 magnetization      -0.0057087
 augmentation part      200.2211127 magnetization       0.0183178

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   252,
 dipolmoment           0.000000      0.000000     -0.276134 electrons x Angstroem
 Tr[quadrupol]    -14404.657126

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002231 eV
 added-field ion interaction         -7.263642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31870E-01    rms(broyden)= 0.31870E-01
  rms(prec ) = 0.34165E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4565
 23.4244  8.6629  2.5660  2.5660  2.6226  1.8856  1.8856  1.4802  1.4802  1.5350
  1.5350  1.0039  1.0039  0.7555  0.7555  0.8822  0.8822  0.6449  0.6449  0.6162
  0.6162  0.5930  0.5930  0.3965  0.3965  0.3941  0.1221  0.3590  0.3326  0.3103
  0.2985  0.2839  0.2764  0.2654  0.2460  0.2407  0.2394  0.2143  0.1989  0.1911
  0.1860  0.1716  0.1636  0.1636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1346.38640908
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402720.28219321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.71795407
  PAW double counting   =     62069.81377769   -60448.54744543
  entropy T*S    EENTRO =        -0.00079030
  eigenvalues    EBANDS =     -2476.82713700
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.35114994 eV

  energy without entropy =     -416.35035964  energy(sigma->0) =     -416.35088651


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




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


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

 eigenvalue-minimisations  : 11738
 total energy-change (2. order) :-0.5852534E-01  (-0.3675130E-03)
 number of electron     674.0000009 magnetization      -0.1624983
 augmentation part      200.2136868 magnetization      -0.1337716

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   265,
 dipolmoment           0.000000      0.000000     -0.275305 electrons x Angstroem
 Tr[quadrupol]    -14403.751466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002217 eV
 added-field ion interaction        -17.920077 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24948E-01    rms(broyden)= 0.24948E-01
  rms(prec ) = 0.26598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4590
 23.8030  7.1259  2.9304  1.7503  1.7503  2.1431  2.0355  2.0355  1.2313  1.2313
  0.9852  0.9852  0.7915  0.7915  0.6385  0.6385  0.6380  0.5608  0.5608  0.5383
  0.5383  0.3783  0.3532  0.1447  0.3239  0.3084  0.2988  0.2890  0.1702  0.1702
  0.1879  0.1879  0.1879  0.1986  0.2038  0.2707  0.2499  0.2499  0.2456  0.2397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1335.72998717
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402717.37933126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.67954897
  PAW double counting   =     62072.10951345   -60450.82784677
  entropy T*S    EENTRO =        -0.00074876
  eigenvalues    EBANDS =     -2469.10907323
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.40967528 eV

  energy without entropy =     -416.40892651  energy(sigma->0) =     -416.40942569


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




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


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

 eigenvalue-minimisations  : 11841
 total energy-change (2. order) : 0.5176618E-02  (-0.2647143E-03)
 number of electron     674.0000009 magnetization       0.0274338
 augmentation part      200.2007798 magnetization       0.0948096

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   273,
 dipolmoment           0.000000      0.000000     -0.320734 electrons x Angstroem
 Tr[quadrupol]    -14403.738487

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003009 eV
 added-field ion interaction        -28.532735 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17310E-01    rms(broyden)= 0.17307E-01
  rms(prec ) = 0.18298E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4745
 23.5472  8.5127  2.9630  1.7518  1.7518  2.1429  2.1429  2.1631  1.2532  1.2532
  1.0091  1.0091  0.8574  0.8574  0.6472  0.6472  0.5953  0.5953  0.6247  0.6247
  0.5150  0.3741  0.3741  0.3377  0.1448  0.3155  0.3063  0.2918  0.2918  0.1706
  0.1706  0.1838  0.1838  0.1890  0.1987  0.2065  0.2680  0.2495  0.2474  0.2474
  0.2397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1325.11653679
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402730.02851876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.74802357
  PAW double counting   =     62063.36731218   -60441.99407410
  entropy T*S    EENTRO =        -0.00052237
  eigenvalues    EBANDS =     -2446.00153113
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.40449866 eV

  energy without entropy =     -416.40397629  energy(sigma->0) =     -416.40432454


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




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


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

 eigenvalue-minimisations  : 11024
 total energy-change (2. order) :-0.3631516E-01  (-0.1085096E-03)
 number of electron     674.0000009 magnetization       0.1376842
 augmentation part      200.1940157 magnetization       0.1560163

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   264,
 dipolmoment           0.000000      0.000000     -0.314408 electrons x Angstroem
 Tr[quadrupol]    -14404.038142

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002892 eV
 added-field ion interaction        -19.527277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10982E-01    rms(broyden)= 0.10982E-01
  rms(prec ) = 0.12365E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4859
 23.3760  9.6854  2.9847  1.7578  1.7578  2.2180  2.2180  2.0735  1.2984  1.2984
  1.0364  1.0364  0.9208  0.9208  0.6862  0.6862  0.6158  0.6158  0.6507  0.6507
  0.5514  0.4055  0.3848  0.3607  0.1428  0.3370  0.3135  0.2992  0.2929  0.2929
  0.1707  0.1707  0.1820  0.1820  0.1891  0.1987  0.2018  0.2666  0.2493  0.2462
  0.2446  0.2397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1334.12211221
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402728.71687899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.72222039
  PAW double counting   =     62064.70908751   -60443.31763710
  entropy T*S    EENTRO =        -0.00072000
  eigenvalues    EBANDS =     -2456.34727299
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.44081382 eV

  energy without entropy =     -416.44009382  energy(sigma->0) =     -416.44057382


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




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


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

 eigenvalue-minimisations  : 10914
 total energy-change (2. order) :-0.3169464E-01  (-0.6813648E-04)
 number of electron     674.0000009 magnetization       0.1190608
 augmentation part      200.1906318 magnetization       0.1060377

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000     -0.318977 electrons x Angstroem
 Tr[quadrupol]    -14404.205830

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002977 eV
 added-field ion interaction        -15.052533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10946E-01    rms(broyden)= 0.10945E-01
  rms(prec ) = 0.12400E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4950
 23.4058 10.5952  2.9832  2.2764  2.2764  1.7555  1.7555  1.9831  1.4370  1.4370
  1.0196  1.0196  1.0133  1.0133  0.6817  0.6817  0.6892  0.6892  0.6317  0.6317
  0.5637  0.4087  0.4087  0.3643  0.3643  0.1419  0.3279  0.3130  0.2971  0.2971
  0.1695  0.1695  0.1869  0.1937  0.1937  0.1964  0.1995  0.2729  0.2672  0.2434
  0.2434  0.2393  0.2464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1338.59677207
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402728.12211455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.69664968
  PAW double counting   =     62063.98868589   -60442.58139193
  entropy T*S    EENTRO =        -0.00081372
  eigenvalues    EBANDS =     -2461.43857107
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.47250846 eV

  energy without entropy =     -416.47169474  energy(sigma->0) =     -416.47223722


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




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


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

 eigenvalue-minimisations  : 10620
 total energy-change (2. order) :-0.3873699E-01  (-0.3962608E-04)
 number of electron     674.0000009 magnetization       0.0735657
 augmentation part      200.1918814 magnetization       0.0543316

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000     -0.323766 electrons x Angstroem
 Tr[quadrupol]    -14403.704991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003067 eV
 added-field ion interaction        -23.972503 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10229E-01    rms(broyden)= 0.10229E-01
  rms(prec ) = 0.13204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5047
 23.4426 11.2095  2.9214  2.3399  2.3399  1.7524  1.7524  2.1700  1.5758  1.5758
  1.0794  1.0794  0.9889  0.9889  0.8789  0.6705  0.6705  0.6238  0.6238  0.6745
  0.5797  0.5797  0.4162  0.3747  0.3713  0.3435  0.1448  0.3221  0.3116  0.2991
  0.1696  0.1696  0.2780  0.2780  0.1871  0.1871  0.1873  0.1989  0.2103  0.2675
  0.2464  0.2430  0.2430  0.2388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1329.67671161
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402727.35634370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.65631255
  PAW double counting   =     62060.97389360   -60439.55213609
  entropy T*S    EENTRO =        -0.00080617
  eigenvalues    EBANDS =     -2453.29715240
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.51124545 eV

  energy without entropy =     -416.51043928  energy(sigma->0) =     -416.51097672


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




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


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

 eigenvalue-minimisations  :  9802
 total energy-change (2. order) :-0.2091223E-01  (-0.1762661E-04)
 number of electron     674.0000009 magnetization       0.1034940
 augmentation part      200.1937326 magnetization       0.0896628

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   272,
 dipolmoment           0.000000      0.000000     -0.330107 electrons x Angstroem
 Tr[quadrupol]    -14403.501503

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003188 eV
 added-field ion interaction        -28.381647 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87858E-02    rms(broyden)= 0.87857E-02
  rms(prec ) = 0.12066E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3333
 18.9184  7.5262  1.6903  1.6903  2.4329  2.2650  2.2650  1.6010  1.6010  1.5871
  0.7697  0.7697  0.7641  0.7641  0.6656  0.5722  0.5722  0.5976  0.5976  0.4875
  0.4410  0.1375  0.3746  0.3689  0.3440  0.1650  0.1720  0.1861  0.2050  0.2050
  0.1992  0.2099  0.3132  0.3040  0.2887  0.2769  0.2675  0.2419  0.2433  0.2498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1325.26744643
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402727.40311625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.63565295
  PAW double counting   =     62059.20915808   -60437.78407304
  entropy T*S    EENTRO =        -0.00074492
  eigenvalues    EBANDS =     -2448.84475609
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.53215768 eV

  energy without entropy =     -416.53141276  energy(sigma->0) =     -416.53190937


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




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


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

 eigenvalue-minimisations  :  9927
 total energy-change (2. order) : 0.5086799E-02  (-0.7585653E-05)
 number of electron     674.0000009 magnetization       0.0424574
 augmentation part      200.1942215 magnetization       0.0217078

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   275,
 dipolmoment           0.000000      0.000000     -0.332348 electrons x Angstroem
 Tr[quadrupol]    -14403.418035

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003231 eV
 added-field ion interaction        -31.549082 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63064E-02    rms(broyden)= 0.63061E-02
  rms(prec ) = 0.68805E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3582
 18.9348  9.0203  1.5954  1.5954  2.4948  2.4948  1.8752  1.8752  1.8514  1.6122
  0.7862  0.7862  0.8447  0.7585  0.6463  0.6463  0.6142  0.6142  0.6371  0.5313
  0.4439  0.1116  0.3814  0.3673  0.3486  0.1656  0.1704  0.1757  0.1855  0.1982
  0.2059  0.2059  0.3298  0.3141  0.3029  0.2872  0.2767  0.2670  0.2418  0.2438
  0.2483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1322.09996843
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402728.95227530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.64520852
  PAW double counting   =     62059.23424697   -60437.81054168
  entropy T*S    EENTRO =        -0.00071179
  eigenvalues    EBANDS =     -2444.13124118
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.52707088 eV

  energy without entropy =     -416.52635909  energy(sigma->0) =     -416.52683362


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




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


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

 eigenvalue-minimisations  :  9374
 total energy-change (2. order) :-0.1110455E-01  (-0.8817325E-05)
 number of electron     674.0000009 magnetization       0.0224659
 augmentation part      200.1934542 magnetization       0.0120453

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   276,
 dipolmoment           0.000000      0.000000     -0.340045 electrons x Angstroem
 Tr[quadrupol]    -14403.400178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003383 eV
 added-field ion interaction        -33.294333 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43730E-02    rms(broyden)= 0.43728E-02
  rms(prec ) = 0.50076E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3620
 18.9966  9.6351  1.5957  1.5957  2.5285  2.5285  1.8893  1.8893  1.9336  1.5973
  0.8907  0.7667  0.7667  0.7579  0.7579  0.6457  0.6457  0.6722  0.6001  0.6001
  0.4513  0.4513  0.1098  0.3811  0.3597  0.3538  0.1659  0.1704  0.1758  0.1858
  0.2048  0.2048  0.1983  0.3208  0.3114  0.3027  0.2857  0.2669  0.2773  0.2420
  0.2432  0.2481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1320.35456539
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402730.22384882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.63599903
  PAW double counting   =     62058.74365564   -60437.32175561
  entropy T*S    EENTRO =        -0.00072947
  eigenvalues    EBANDS =     -2441.11433673
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.53817543 eV

  energy without entropy =     -416.53744595  energy(sigma->0) =     -416.53793227


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




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


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

 eigenvalue-minimisations  :  8577
 total energy-change (2. order) :-0.2738889E-02  (-0.5134173E-05)
 number of electron     674.0000009 magnetization       0.0041894
 augmentation part      200.1931007 magnetization      -0.0003651

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   267,
 dipolmoment           0.000000      0.000000     -0.346611 electrons x Angstroem
 Tr[quadrupol]    -14403.926880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003515 eV
 added-field ion interaction        -24.629837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30573E-02    rms(broyden)= 0.30570E-02
  rms(prec ) = 0.36519E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3626
 18.9953  9.9296  2.6802  2.3544  2.3544  1.5912  1.5912  1.8677  1.8677  1.5604
  1.1550  0.7634  0.7634  0.8324  0.8324  0.6253  0.6253  0.6424  0.5953  0.5953
  0.5441  0.4715  0.1090  0.3792  0.3698  0.3698  0.3422  0.1658  0.1710  0.1786
  0.1845  0.2046  0.2046  0.1982  0.3165  0.3067  0.2971  0.2811  0.2731  0.2671
  0.2415  0.2437  0.2481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1329.01892991
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402731.71057308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.63600740
  PAW double counting   =     62058.73487143   -60437.31760327
  entropy T*S    EENTRO =        -0.00069734
  eigenvalues    EBANDS =     -2448.29012452
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.54091431 eV

  energy without entropy =     -416.54021698  energy(sigma->0) =     -416.54068187


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




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


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

 eigenvalue-minimisations  :  8378
 total energy-change (2. order) :-0.1849605E-02  (-0.5081158E-05)
 number of electron     674.0000009 magnetization      -0.0106508
 augmentation part      200.1927471 magnetization      -0.0091370

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000     -0.354919 electrons x Angstroem
 Tr[quadrupol]    -14404.210621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003685 eV
 added-field ion interaction        -20.984445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31147E-02    rms(broyden)= 0.31144E-02
  rms(prec ) = 0.39668E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3780
 18.9843 10.2387  3.2926  2.4478  2.4478  1.6126  1.6126  1.9455  1.9455  1.5118
  1.3970  0.7743  0.7743  0.8931  0.7493  0.7493  0.6409  0.6409  0.6521  0.5873
  0.5873  0.4550  0.3948  0.3948  0.1113  0.3595  0.3483  0.3280  0.1662  0.1711
  0.1818  0.1818  0.2068  0.1989  0.1989  0.3151  0.3029  0.2858  0.2416  0.2437
  0.2471  0.2678  0.2678  0.2762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1332.66415140
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402733.36782529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.63650454
  PAW double counting   =     62058.64048828   -60437.22715455
  entropy T*S    EENTRO =        -0.00068864
  eigenvalues    EBANDS =     -2450.27651482
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.54276392 eV

  energy without entropy =     -416.54207528  energy(sigma->0) =     -416.54253437


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




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


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

 eigenvalue-minimisations  :  7933
 total energy-change (2. order) :-0.1546770E-02  (-0.3761125E-05)
 number of electron     674.0000009 magnetization      -0.0164284
 augmentation part      200.1925787 magnetization      -0.0116525

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000     -0.360144 electrons x Angstroem
 Tr[quadrupol]    -14404.256110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003794 eV
 added-field ion interaction        -21.293355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24420E-02    rms(broyden)= 0.24418E-02
  rms(prec ) = 0.29948E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2835
 14.2963  9.1635  2.9688  2.5124  2.5124  1.5259  1.5259  1.9132  1.5105  1.5105
  0.9533  0.7586  0.7586  0.6589  0.6589  0.6610  0.6610  0.5981  0.5613  0.4237
  0.4237  0.1143  0.3756  0.3756  0.3491  0.1689  0.1689  0.1703  0.1860  0.2035
  0.2147  0.3163  0.3001  0.3001  0.2768  0.2715  0.2629  0.2406  0.2406  0.2460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1332.35513200
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402734.41667306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.63591258
  PAW double counting   =     62058.42451552   -60437.01253614
  entropy T*S    EENTRO =        -0.00068461
  eigenvalues    EBANDS =     -2448.91825214
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.54431069 eV

  energy without entropy =     -416.54362608  energy(sigma->0) =     -416.54408249


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




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


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

 eigenvalue-minimisations  :  6987
 total energy-change (2. order) :-0.6667986E-03  (-0.1558372E-05)
 number of electron     674.0000009 magnetization      -0.0147725
 augmentation part      200.1921493 magnetization      -0.0092715

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   264,
 dipolmoment           0.000000      0.000000     -0.362424 electrons x Angstroem
 Tr[quadrupol]    -14404.222527

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003843 eV
 added-field ion interaction        -22.509452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18063E-02    rms(broyden)= 0.18060E-02
  rms(prec ) = 0.21158E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2911
 14.4065  9.2187  3.7269  2.5121  2.5121  1.5372  1.5372  1.9191  1.5513  1.5513
  0.9890  0.7786  0.7786  0.6581  0.6581  0.7049  0.7049  0.6246  0.5477  0.4718
  0.1103  0.4067  0.4067  0.3589  0.3589  0.3453  0.1674  0.1674  0.1712  0.1862
  0.2046  0.3166  0.3010  0.3010  0.2181  0.2758  0.2708  0.2525  0.2407  0.2407
  0.2461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1331.13898703
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402734.98012480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.63593818
  PAW double counting   =     62058.40592518   -60436.99320768
  entropy T*S    EENTRO =        -0.00069122
  eigenvalues    EBANDS =     -2447.14007934
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.54497749 eV

  energy without entropy =     -416.54428627  energy(sigma->0) =     -416.54474708


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




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


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

 eigenvalue-minimisations  :  6264
 total energy-change (2. order) :-0.2374309E-03  (-0.7567886E-06)
 number of electron     674.0000009 magnetization      -0.0095769
 augmentation part      200.1917500 magnetization      -0.0046817

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   266,
 dipolmoment           0.000000      0.000000     -0.365233 electrons x Angstroem
 Tr[quadrupol]    -14404.143161

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003902 eV
 added-field ion interaction        -24.863365 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15402E-02    rms(broyden)= 0.15399E-02
  rms(prec ) = 0.17868E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2836
 14.3996  9.3998  3.8642  2.5150  2.5150  2.0176  1.5356  1.5356  1.5416  1.5416
  1.0755  0.7689  0.7689  0.6564  0.6564  0.7320  0.7320  0.6887  0.5727  0.5727
  0.1168  0.4116  0.4116  0.3797  0.3797  0.3419  0.1681  0.1681  0.1725  0.1874
  0.1914  0.3178  0.3068  0.3009  0.2136  0.2157  0.2779  0.2699  0.2583  0.2397
  0.2454  0.2454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1328.78501410
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402735.76193691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.63697127
  PAW double counting   =     62058.33812922   -60436.92477024
  entropy T*S    EENTRO =        -0.00070284
  eigenvalues    EBANDS =     -2444.00619467
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.54521492 eV

  energy without entropy =     -416.54451208  energy(sigma->0) =     -416.54498064


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




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


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

 eigenvalue-minimisations  :  5445
 total energy-change (2. order) :-0.1650780E-03  (-0.3678090E-06)
 number of electron     674.0000009 magnetization      -0.0116387
 augmentation part      200.1915663 magnetization      -0.0082717

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000     -0.366451 electrons x Angstroem
 Tr[quadrupol]    -14404.042096

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003929 eV
 added-field ion interaction        -27.132995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13522E-02    rms(broyden)= 0.13518E-02
  rms(prec ) = 0.16500E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2737
 14.3211  9.4383  3.9254  2.5184  2.5184  1.5619  1.5619  1.9437  1.6107  1.6107
  1.1411  0.9327  0.7601  0.7601  0.6579  0.6579  0.6835  0.6835  0.6089  0.6089
  0.4730  0.4437  0.1332  0.3850  0.3850  0.3433  0.3433  0.1662  0.1662  0.1729
  0.1890  0.1890  0.2009  0.3186  0.2149  0.3056  0.2996  0.2768  0.2710  0.2563
  0.2391  0.2454  0.2454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1326.51535766
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402736.04769493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.63706090
  PAW double counting   =     62058.35820074   -60436.94440526
  entropy T*S    EENTRO =        -0.00071001
  eigenvalues    EBANDS =     -2441.45146426
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.54538000 eV

  energy without entropy =     -416.54466999  energy(sigma->0) =     -416.54514333


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




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


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

 eigenvalue-minimisations  :  5090
 total energy-change (2. order) :-0.1469985E-03  (-0.3050758E-06)
 number of electron     674.0000009 magnetization      -0.0110454
 augmentation part      200.1915008 magnetization      -0.0076400

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000     -0.367816 electrons x Angstroem
 Tr[quadrupol]    -14404.333473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003958 eV
 added-field ion interaction        -21.746962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11595E-02    rms(broyden)= 0.11591E-02
  rms(prec ) = 0.13755E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2803
 14.3403  9.4803  4.1470  2.5441  2.5441  2.1551  1.5526  1.5526  1.6494  1.6494
  1.1765  1.1765  0.7684  0.7684  0.6588  0.6588  0.7354  0.7354  0.6297  0.6104
  0.6104  0.4705  0.1164  0.3976  0.3976  0.3734  0.3387  0.3387  0.1666  0.1666
  0.1730  0.1859  0.1859  0.2070  0.2162  0.3156  0.3057  0.3015  0.2762  0.2708
  0.2555  0.2392  0.2452  0.2452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1331.90136178
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402736.39157104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.63699484
  PAW double counting   =     62058.29495086   -60436.88095864
  entropy T*S    EENTRO =        -0.00070938
  eigenvalues    EBANDS =     -2446.49387058
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.54552700 eV

  energy without entropy =     -416.54481761  energy(sigma->0) =     -416.54529054


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




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


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

 eigenvalue-minimisations  :  5694
 total energy-change (2. order) :-0.2970392E-04  (-0.3660787E-06)
 number of electron     674.0000009 magnetization      -0.0040748
 augmentation part      200.1915000 magnetization      -0.0013573

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   261,
 dipolmoment           0.000000      0.000000     -0.369475 electrons x Angstroem
 Tr[quadrupol]    -14404.465312

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003994 eV
 added-field ion interaction        -19.640301 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10024E-02    rms(broyden)= 0.10020E-02
  rms(prec ) = 0.11637E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1823
 11.5438  8.0206  3.5058  2.3460  1.4952  1.4952  2.1154  1.5905  1.5905  1.4404
  0.7930  0.7930  0.8614  0.7869  0.7869  0.6826  0.6309  0.6309  0.6057  0.0796
  0.4394  0.3800  0.3800  0.3817  0.1630  0.1630  0.1849  0.1849  0.2068  0.2068
  0.3295  0.3110  0.3110  0.2959  0.2959  0.2743  0.2560  0.2423  0.2456  0.2456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1334.00798722
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402736.86069835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.63682966
  PAW double counting   =     62058.14694259   -60436.73235125
  entropy T*S    EENTRO =        -0.00071135
  eigenvalues    EBANDS =     -2448.13183038
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.54555670 eV

  energy without entropy =     -416.54484535  energy(sigma->0) =     -416.54531958


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




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


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

 eigenvalue-minimisations  :  4801
 total energy-change (2. order) :-0.4607442E-05  (-0.2342304E-06)
 number of electron     674.0000009 magnetization      -0.0040748
 augmentation part      200.1915000 magnetization      -0.0013573

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   261,
 dipolmoment           0.000000      0.000000     -0.371077 electrons x Angstroem
 Tr[quadrupol]    -14404.486374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004028 eV
 added-field ion interaction        -19.725430 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1333.92282266
  Ewald energy   TEWEN  =    352756.43764184
  -Hartree energ DENC   =   -402737.36314780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.63728680
  PAW double counting   =     62058.11731909   -60436.70262467
  entropy T*S    EENTRO =        -0.00071352
  eigenvalues    EBANDS =     -2447.54477902
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.54556131 eV

  energy without entropy =     -416.54484778  energy(sigma->0) =     -416.54532347


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.5201  0.7215  0.9698
  (the norm of the test charge is              1.0000)
       1 -73.7107       2 -73.6996       3 -73.7060       4 -73.7059       5 -73.7153
       6 -73.7121       7 -73.7113       8 -73.7161       9 -73.7099      10 -73.7002
      11 -73.7072      12 -73.6940      13 -73.7070      14 -73.6951      15 -73.7168
      16 -73.7099      17 -74.2189      18 -74.2347      19 -74.2239      20 -74.2224
      21 -74.2132      22 -74.2322      23 -74.2248      24 -74.2451      25 -74.2295
      26 -74.2213      27 -74.2203      28 -74.2173      29 -74.2292      30 -74.2228
      31 -74.2206      32 -74.2380      33 -74.2677      34 -74.2183      35 -74.2513
      36 -74.2278      37 -74.2089      38 -74.2101      39 -74.2190      40 -74.2140
      41 -74.2340      42 -74.2253      43 -74.2287      44 -74.2305      45 -74.2156
      46 -74.2266      47 -74.2367      48 -74.2125      49 -73.8165      50 -73.6702
      51 -73.7332      52 -73.6954      53 -73.7354      54 -73.6980      55 -73.7275
      56 -73.7138      57 -73.6983      58 -73.7152      59 -73.7048      60 -73.7223
      61 -73.7316      62 -73.7411      63 -73.7089      64 -73.7118      65 -39.5233
      66 -39.9096      67 -39.6648      68 -39.9139      69 -76.5793      70 -76.0112
      71 -77.3882      72 -77.1899      73 -95.2007
 
 
 
 E-fermi :  -0.0571     XC(G=0):  -5.1514     alpha+bet : -5.4131

 Fermi energy:        -0.0570973490

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1847      1.00000
      2     -21.9389      1.00000
      3     -20.7799      1.00000
      4     -20.5747      1.00000
      5     -10.8486      1.00000
      6      -9.6603      1.00000
      7      -9.1956      1.00000
      8      -8.6202      1.00000
      9      -8.2962      1.00000
     10      -7.8247      1.00000
     11      -7.8228      1.00000
     12      -7.8210      1.00000
     13      -7.8160      1.00000
     14      -7.8133      1.00000
     15      -7.8114      1.00000
     16      -7.4195      1.00000
     17      -7.3436      1.00000
     18      -7.1842      1.00000
     19      -7.1824      1.00000
     20      -7.1340      1.00000
     21      -6.8901      1.00000
     22      -6.8885      1.00000
     23      -6.8872      1.00000
     24      -6.7474      1.00000
     25      -6.7465      1.00000
     26      -6.7449      1.00000
     27      -6.7383      1.00000
     28      -6.7352      1.00000
     29      -6.7283      1.00000
     30      -6.7252      1.00000
     31      -6.7235      1.00000
     32      -6.7213      1.00000
     33      -6.2876      1.00000
     34      -6.2847      1.00000
     35      -6.2827      1.00000
     36      -6.0089      1.00000
     37      -5.9926      1.00000
     38      -5.9880      1.00000
     39      -5.9864      1.00000
     40      -5.9817      1.00000
     41      -5.9787      1.00000
     42      -5.9759      1.00000
     43      -5.9720      1.00000
     44      -5.9709      1.00000
     45      -5.9697      1.00000
     46      -5.9680      1.00000
     47      -5.9666      1.00000
     48      -5.9655      1.00000
     49      -5.9601      1.00000
     50      -5.9593      1.00000
     51      -5.8948      1.00000
     52      -5.8785      1.00000
     53      -5.8752      1.00000
     54      -5.8290      1.00000
     55      -5.8183      1.00000
     56      -5.8157      1.00000
     57      -5.8131      1.00000
     58      -5.8126      1.00000
     59      -5.8087      1.00000
     60      -5.7031      1.00000
     61      -5.6260      1.00000
     62      -5.6223      1.00000
     63      -5.6203      1.00000
     64      -5.6171      1.00000
     65      -5.6138      1.00000
     66      -5.5776      1.00000
     67      -5.5018      1.00000
     68      -5.4955      1.00000
     69      -5.4917      1.00000
     70      -5.4892      1.00000
     71      -5.4868      1.00000
     72      -5.4838      1.00000
     73      -5.1502      1.00000
     74      -5.1478      1.00000
     75      -5.1449      1.00000
     76      -5.1443      1.00000
     77      -5.1434      1.00000
     78      -5.1411      1.00000
     79      -5.0655      1.00000
     80      -5.0534      1.00000
     81      -5.0478      1.00000
     82      -5.0052      1.00000
     83      -4.9946      1.00000
     84      -4.9851      1.00000
     85      -4.9815      1.00000
     86      -4.9789      1.00000
     87      -4.9739      1.00000
     88      -4.9480      1.00000
     89      -4.9450      1.00000
     90      -4.9418      1.00000
     91      -4.9387      1.00000
     92      -4.9362      1.00000
     93      -4.9337      1.00000
     94      -4.6618      1.00000
     95      -4.6305      1.00000
     96      -4.5796      1.00000
     97      -4.5450      1.00000
     98      -4.5335      1.00000
     99      -4.5262      1.00000
    100      -4.5249      1.00000
    101      -4.5118      1.00000
    102      -4.4938      1.00000
    103      -4.4838      1.00000
    104      -4.4799      1.00000
    105      -4.4789      1.00000
    106      -4.4739      1.00000
    107      -4.4705      1.00000
    108      -4.4672      1.00000
    109      -4.4651      1.00000
    110      -4.4626      1.00000
    111      -4.4620      1.00000
    112      -4.4555      1.00000
    113      -4.4364      1.00000
    114      -4.3599      1.00000
    115      -4.3421      1.00000
    116      -4.3379      1.00000
    117      -4.3344      1.00000
    118      -4.3332      1.00000
    119      -4.3246      1.00000
    120      -4.2424      1.00000
    121      -4.0941      1.00000
    122      -4.0619      1.00000
    123      -4.0550      1.00000
    124      -4.0490      1.00000
    125      -4.0444      1.00000
    126      -4.0337      1.00000
    127      -4.0308      1.00000
    128      -4.0269      1.00000
    129      -4.0191      1.00000
    130      -3.9631      1.00000
    131      -3.9588      1.00000
    132      -3.9533      1.00000
    133      -3.9254      1.00000
    134      -3.9153      1.00000
    135      -3.8988      1.00000
    136      -3.8928      1.00000
    137      -3.8904      1.00000
    138      -3.8765      1.00000
    139      -3.8720      1.00000
    140      -3.8436      1.00000
    141      -3.7520      1.00000
    142      -3.7467      1.00000
    143      -3.7450      1.00000
    144      -3.7418      1.00000
    145      -3.7332      1.00000
    146      -3.7239      1.00000
    147      -3.7223      1.00000
    148      -3.7170      1.00000
    149      -3.6974      1.00000
    150      -3.6122      1.00000
    151      -3.6108      1.00000
    152      -3.5188      1.00000
    153      -3.5144      1.00000
    154      -3.5116      1.00000
    155      -3.5094      1.00000
    156      -3.4982      1.00000
    157      -3.4894      1.00000
    158      -3.4268      1.00000
    159      -3.4195      1.00000
    160      -3.4153      1.00000
    161      -3.3932      1.00000
    162      -3.2609      1.00000
    163      -3.2600      1.00000
    164      -3.2562      1.00000
    165      -3.2533      1.00000
    166      -3.2489      1.00000
    167      -3.2390      1.00000
    168      -3.1590      1.00000
    169      -3.1564      1.00000
    170      -3.1522      1.00000
    171      -3.1488      1.00000
    172      -3.1391      1.00000
    173      -3.1380      1.00000
    174      -3.1301      1.00000
    175      -3.1003      1.00000
    176      -3.0954      1.00000
    177      -3.0864      1.00000
    178      -3.0813      1.00000
    179      -3.0693      1.00000
    180      -3.0634      1.00000
    181      -3.0607      1.00000
    182      -3.0589      1.00000
    183      -3.0574      1.00000
    184      -3.0541      1.00000
    185      -3.0502      1.00000
    186      -3.0463      1.00000
    187      -3.0442      1.00000
    188      -3.0407      1.00000
    189      -3.0384      1.00000
    190      -3.0353      1.00000
    191      -3.0322      1.00000
    192      -3.0258      1.00000
    193      -3.0235      1.00000
    194      -3.0189      1.00000
    195      -2.9909      1.00000
    196      -2.9244      1.00000
    197      -2.9180      1.00000
    198      -2.9150      1.00000
    199      -2.9109      1.00000
    200      -2.9070      1.00000
    201      -2.8898      1.00000
    202      -2.8734      1.00000
    203      -2.8609      1.00000
    204      -2.8536      1.00000
    205      -2.8449      1.00000
    206      -2.8388      1.00000
    207      -2.8326      1.00000
    208      -2.7831      1.00000
    209      -2.7664      1.00000
    210      -2.7585      1.00000
    211      -2.7546      1.00000
    212      -2.7436      1.00000
    213      -2.7371      1.00000
    214      -2.7298      1.00000
    215      -2.7262      1.00000
    216      -2.7152      1.00000
    217      -2.4339      1.00000
    218      -2.4046      1.00000
    219      -2.3636      1.00000
    220      -2.3566      1.00000
    221      -2.3481      1.00000
    222      -2.3424      1.00000
    223      -2.3377      1.00000
    224      -2.3355      1.00000
    225      -2.2934      1.00000
    226      -2.2882      1.00000
    227      -2.2835      1.00000
    228      -2.2800      1.00000
    229      -2.2765      1.00000
    230      -2.2682      1.00000
    231      -2.2263      1.00000
    232      -2.2253      1.00000
    233      -2.2192      1.00000
    234      -2.1654      1.00000
    235      -2.1526      1.00000
    236      -2.1327      1.00000
    237      -2.0855      1.00000
    238      -2.0829      1.00000
    239      -2.0795      1.00000
    240      -2.0721      1.00000
    241      -2.0682      1.00000
    242      -2.0608      1.00000
    243      -1.9986      1.00000
    244      -1.9893      1.00000
    245      -1.9875      1.00000
    246      -1.9844      1.00000
    247      -1.9103      1.00000
    248      -1.8611      1.00000
    249      -1.7220      1.00000
    250      -1.7039      1.00000
    251      -1.6916      1.00000
    252      -1.6830      1.00000
    253      -1.6818      1.00000
    254      -1.6771      1.00000
    255      -1.6385      1.00000
    256      -1.6346      1.00000
    257      -1.6181      1.00000
    258      -1.6105      1.00000
    259      -1.6055      1.00000
    260      -1.6004      1.00000
    261      -1.5996      1.00000
    262      -1.5952      1.00000
    263      -1.5743      1.00000
    264      -1.5714      1.00000
    265      -1.5680      1.00000
    266      -1.5670      1.00000
    267      -1.5582      1.00000
    268      -1.5509      1.00000
    269      -1.4119      1.00000
    270      -1.3985      1.00000
    271      -1.3932      1.00000
    272      -1.3877      1.00000
    273      -1.3811      1.00000
    274      -1.3767      1.00000
    275      -1.3544      1.00000
    276      -1.3322      1.00000
    277      -1.3283      1.00000
    278      -1.3243      1.00000
    279      -1.3120      1.00000
    280      -1.2863      1.00000
    281      -1.2800      1.00000
    282      -1.2748      1.00000
    283      -1.2731      1.00000
    284      -1.2672      1.00000
    285      -1.2434      1.00000
    286      -1.2387      1.00000
    287      -1.1584      1.00000
    288      -1.1383      1.00000
    289      -1.1256      1.00000
    290      -1.1183      1.00000
    291      -1.1136      1.00000
    292      -1.1048      1.00000
    293      -1.1029      1.00000
    294      -1.0910      1.00000
    295      -1.0022      1.00000
    296      -0.9996      1.00000
    297      -0.9990      1.00000
    298      -0.8240      1.00000
    299      -0.8194      1.00000
    300      -0.7774      1.00000
    301      -0.6022      1.00000
    302      -0.5999      1.00000
    303      -0.5924      1.00000
    304      -0.5896      1.00000
    305      -0.5863      1.00000
    306      -0.5851      1.00000
    307      -0.5273      1.00000
    308      -0.5248      1.00000
    309      -0.4625      1.00000
    310      -0.4090      1.00000
    311      -0.3942      1.00000
    312      -0.3883      1.00000
    313      -0.3852      1.00000
    314      -0.3578      1.00000
    315      -0.3449      1.00000
    316      -0.2770      1.00000
    317      -0.2572      1.00000
    318      -0.2407      1.00000
    319      -0.1895      1.00058
    320      -0.1882      1.00066
    321      -0.1867      1.00076
    322      -0.0788      0.83194
    323      -0.0759      0.79530
    324      -0.0304      0.11221
    325      -0.0291      0.09836
    326      -0.0232      0.04785
    327      -0.0211      0.03323
    328      -0.0188      0.01907
    329      -0.0142     -0.00324
    330      -0.0118     -0.01248
    331      -0.0105     -0.01661
    332      -0.0071     -0.02507
    333      -0.0005     -0.03397
    334       0.0032     -0.03540
    335       0.0112     -0.03294
    336       0.0436     -0.00765
    337       0.0446     -0.00716
    338       0.0451     -0.00690
    339       0.1822     -0.00000
    340       0.1970     -0.00000
    341       0.2040     -0.00000
    342       0.2074     -0.00000
    343       0.2185     -0.00000
    344       0.2228     -0.00000
    345       0.2246     -0.00000
    346       0.2380     -0.00000
    347       0.2412     -0.00000
    348       0.2431     -0.00000
    349       0.2484     -0.00000
    350       0.2501     -0.00000
    351       0.2536     -0.00000
    352       0.2875     -0.00000
    353       0.3380     -0.00000
    354       0.5261     -0.00000
    355       0.5271     -0.00000
    356       0.5290     -0.00000
    357       0.5551     -0.00000
    358       0.5559     -0.00000
    359       0.5564     -0.00000
    360       0.5707     -0.00000
    361       0.6587     -0.00000
    362       0.8871     -0.00000
    363       0.8953     -0.00000
    364       0.9227     -0.00000
    365       2.0078      0.00000
    366       2.0093      0.00000
    367       2.0103      0.00000
    368       2.0113      0.00000
    369       2.0140      0.00000
    370       2.0156      0.00000
    371       2.2582      0.00000
    372       2.2896      0.00000
    373       2.3031      0.00000
    374       2.3143      0.00000
    375       2.3264      0.00000
    376       2.3321      0.00000
    377       2.3548      0.00000
    378       2.3733      0.00000
    379       2.4639      0.00000
    380       2.5349      0.00000
    381       2.5451      0.00000
    382       2.5482      0.00000
    383       2.5505      0.00000
    384       2.5747      0.00000
    385       2.5871      0.00000
    386       2.6764      0.00000
    387       2.6848      0.00000
    388       2.6904      0.00000
    389       3.0204      0.00000
    390       3.0260      0.00000
    391       3.0325      0.00000
    392       3.6161      0.00000
    393       3.6378      0.00000
    394       3.6549      0.00000
    395       3.6609      0.00000
    396       3.6940      0.00000
    397       3.7329      0.00000
    398       3.9974      0.00000
    399       4.5036      0.00000
    400       4.5392      0.00000
    401       4.5728      0.00000
    402       4.6188      0.00000
    403       4.6294      0.00000
    404       4.7245      0.00000
    405       4.7749      0.00000
    406       5.1980      0.00000
    407       5.3847      0.00000
    408       5.4785      0.00000
    409       5.4941      0.00000
    410       5.5244      0.00000
    411       5.5365      0.00000
    412       5.5586      0.00000
    413       5.5932      0.00000
    414       5.6632      0.00000
    415       5.8171      0.00000
    416       5.8475      0.00000
    417       5.9365      0.00000
    418       5.9598      0.00000
    419       5.9971      0.00000
    420       6.0454      0.00000
    421       6.0569      0.00000
    422       6.0754      0.00000
    423       6.1116      0.00000
    424       6.2379      0.00000
    425       6.3139      0.00000
    426       6.3195      0.00000
    427       6.4222      0.00000
    428       6.4984      0.00000
    429       6.5384      0.00000
    430       6.5933      0.00000
    431       6.6105      0.00000
    432       6.6418      0.00000
    433       6.7179      0.00000
    434       6.7637      0.00000
    435       6.7717      0.00000
    436       6.9450      0.00000
    437       7.0687      0.00000
    438       7.1513      0.00000
    439       7.1753      0.00000
    440       7.1960      0.00000
    441       7.2624      0.00000
    442       7.2813      0.00000
    443       7.3117      0.00000
    444       7.3362      0.00000
    445       7.3502      0.00000
    446       7.4254      0.00000
    447       7.4663      0.00000
    448       7.5034      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1846      1.00000
      2     -21.9389      1.00000
      3     -20.7797      1.00000
      4     -20.5747      1.00000
      5     -10.8485      1.00000
      6      -9.4182      1.00000
      7      -9.1946      1.00000
      8      -8.7346      1.00000
      9      -8.6194      1.00000
     10      -8.1244      1.00000
     11      -8.1234      1.00000
     12      -8.0568      1.00000
     13      -7.4356      1.00000
     14      -7.4060      1.00000
     15      -7.3383      1.00000
     16      -7.2379      1.00000
     17      -7.2339      1.00000
     18      -7.1804      1.00000
     19      -7.1052      1.00000
     20      -6.9413      1.00000
     21      -6.9049      1.00000
     22      -6.8984      1.00000
     23      -6.8912      1.00000
     24      -6.8858      1.00000
     25      -6.7185      1.00000
     26      -6.7170      1.00000
     27      -6.6622      1.00000
     28      -6.5604      1.00000
     29      -6.5596      1.00000
     30      -6.5235      1.00000
     31      -6.4950      1.00000
     32      -6.4934      1.00000
     33      -6.3942      1.00000
     34      -6.3902      1.00000
     35      -6.3587      1.00000
     36      -6.2795      1.00000
     37      -6.2775      1.00000
     38      -6.2682      1.00000
     39      -6.1722      1.00000
     40      -6.1623      1.00000
     41      -6.1583      1.00000
     42      -6.1333      1.00000
     43      -6.1315      1.00000
     44      -6.0271      1.00000
     45      -6.0211      1.00000
     46      -6.0060      1.00000
     47      -5.9670      1.00000
     48      -5.9219      1.00000
     49      -5.9151      1.00000
     50      -5.8578      1.00000
     51      -5.8479      1.00000
     52      -5.8365      1.00000
     53      -5.8203      1.00000
     54      -5.8085      1.00000
     55      -5.7956      1.00000
     56      -5.7796      1.00000
     57      -5.7710      1.00000
     58      -5.7662      1.00000
     59      -5.7630      1.00000
     60      -5.7525      1.00000
     61      -5.7478      1.00000
     62      -5.7392      1.00000
     63      -5.7346      1.00000
     64      -5.6981      1.00000
     65      -5.6598      1.00000
     66      -5.6248      1.00000
     67      -5.5882      1.00000
     68      -5.5786      1.00000
     69      -5.5243      1.00000
     70      -5.4938      1.00000
     71      -5.4817      1.00000
     72      -5.4160      1.00000
     73      -5.4056      1.00000
     74      -5.3970      1.00000
     75      -5.3927      1.00000
     76      -5.3309      1.00000
     77      -5.3282      1.00000
     78      -5.2108      1.00000
     79      -5.2051      1.00000
     80      -5.0978      1.00000
     81      -5.0935      1.00000
     82      -5.0365      1.00000
     83      -5.0299      1.00000
     84      -4.9922      1.00000
     85      -4.9821      1.00000
     86      -4.9702      1.00000
     87      -4.8859      1.00000
     88      -4.8795      1.00000
     89      -4.8615      1.00000
     90      -4.8570      1.00000
     91      -4.8190      1.00000
     92      -4.8154      1.00000
     93      -4.7972      1.00000
     94      -4.7866      1.00000
     95      -4.7571      1.00000
     96      -4.6974      1.00000
     97      -4.6879      1.00000
     98      -4.6495      1.00000
     99      -4.6356      1.00000
    100      -4.6264      1.00000
    101      -4.6125      1.00000
    102      -4.5811      1.00000
    103      -4.5777      1.00000
    104      -4.5637      1.00000
    105      -4.5502      1.00000
    106      -4.5273      1.00000
    107      -4.5078      1.00000
    108      -4.4973      1.00000
    109      -4.4362      1.00000
    110      -4.4287      1.00000
    111      -4.4134      1.00000
    112      -4.3837      1.00000
    113      -4.3660      1.00000
    114      -4.3615      1.00000
    115      -4.3196      1.00000
    116      -4.3083      1.00000
    117      -4.2874      1.00000
    118      -4.2341      1.00000
    119      -4.1765      1.00000
    120      -4.1718      1.00000
    121      -4.1560      1.00000
    122      -4.1290      1.00000
    123      -4.1258      1.00000
    124      -4.0659      1.00000
    125      -4.0454      1.00000
    126      -3.9942      1.00000
    127      -3.9756      1.00000
    128      -3.9696      1.00000
    129      -3.9621      1.00000
    130      -3.9507      1.00000
    131      -3.9399      1.00000
    132      -3.9023      1.00000
    133      -3.8713      1.00000
    134      -3.8614      1.00000
    135      -3.8573      1.00000
    136      -3.8515      1.00000
    137      -3.8243      1.00000
    138      -3.8072      1.00000
    139      -3.7949      1.00000
    140      -3.7770      1.00000
    141      -3.7601      1.00000
    142      -3.7499      1.00000
    143      -3.7388      1.00000
    144      -3.7286      1.00000
    145      -3.6979      1.00000
    146      -3.6907      1.00000
    147      -3.6415      1.00000
    148      -3.5826      1.00000
    149      -3.5693      1.00000
    150      -3.5581      1.00000
    151      -3.5497      1.00000
    152      -3.5448      1.00000
    153      -3.5412      1.00000
    154      -3.5189      1.00000
    155      -3.4942      1.00000
    156      -3.4713      1.00000
    157      -3.4577      1.00000
    158      -3.4492      1.00000
    159      -3.4306      1.00000
    160      -3.4265      1.00000
    161      -3.4045      1.00000
    162      -3.3837      1.00000
    163      -3.3628      1.00000
    164      -3.3463      1.00000
    165      -3.3423      1.00000
    166      -3.3343      1.00000
    167      -3.3287      1.00000
    168      -3.3044      1.00000
    169      -3.2927      1.00000
    170      -3.2840      1.00000
    171      -3.2688      1.00000
    172      -3.2378      1.00000
    173      -3.2301      1.00000
    174      -3.2163      1.00000
    175      -3.2016      1.00000
    176      -3.1883      1.00000
    177      -3.1860      1.00000
    178      -3.1715      1.00000
    179      -3.1559      1.00000
    180      -3.1476      1.00000
    181      -3.1409      1.00000
    182      -3.1157      1.00000
    183      -3.0912      1.00000
    184      -3.0656      1.00000
    185      -3.0534      1.00000
    186      -3.0420      1.00000
    187      -3.0278      1.00000
    188      -3.0203      1.00000
    189      -3.0119      1.00000
    190      -2.9996      1.00000
    191      -2.9974      1.00000
    192      -2.9895      1.00000
    193      -2.9817      1.00000
    194      -2.9733      1.00000
    195      -2.9586      1.00000
    196      -2.9533      1.00000
    197      -2.9485      1.00000
    198      -2.9336      1.00000
    199      -2.8828      1.00000
    200      -2.8477      1.00000
    201      -2.8013      1.00000
    202      -2.7870      1.00000
    203      -2.7442      1.00000
    204      -2.7078      1.00000
    205      -2.6966      1.00000
    206      -2.6909      1.00000
    207      -2.6790      1.00000
    208      -2.6694      1.00000
    209      -2.6257      1.00000
    210      -2.5776      1.00000
    211      -2.5710      1.00000
    212      -2.5685      1.00000
    213      -2.5579      1.00000
    214      -2.5328      1.00000
    215      -2.4912      1.00000
    216      -2.4102      1.00000
    217      -2.3974      1.00000
    218      -2.3942      1.00000
    219      -2.3835      1.00000
    220      -2.3538      1.00000
    221      -2.3285      1.00000
    222      -2.2407      1.00000
    223      -2.2350      1.00000
    224      -2.2321      1.00000
    225      -2.2274      1.00000
    226      -2.2202      1.00000
    227      -2.2170      1.00000
    228      -2.2125      1.00000
    229      -2.1999      1.00000
    230      -2.1862      1.00000
    231      -2.1816      1.00000
    232      -2.1666      1.00000
    233      -2.1505      1.00000
    234      -2.1300      1.00000
    235      -2.1151      1.00000
    236      -2.1045      1.00000
    237      -2.0918      1.00000
    238      -2.0283      1.00000
    239      -2.0198      1.00000
    240      -2.0102      1.00000
    241      -1.9990      1.00000
    242      -1.9684      1.00000
    243      -1.9539      1.00000
    244      -1.9121      1.00000
    245      -1.8776      1.00000
    246      -1.8432      1.00000
    247      -1.8189      1.00000
    248      -1.7921      1.00000
    249      -1.7724      1.00000
    250      -1.7686      1.00000
    251      -1.7493      1.00000
    252      -1.7296      1.00000
    253      -1.6631      1.00000
    254      -1.6414      1.00000
    255      -1.6352      1.00000
    256      -1.6038      1.00000
    257      -1.5641      1.00000
    258      -1.5571      1.00000
    259      -1.4723      1.00000
    260      -1.4552      1.00000
    261      -1.4478      1.00000
    262      -1.4330      1.00000
    263      -1.4216      1.00000
    264      -1.4125      1.00000
    265      -1.3998      1.00000
    266      -1.3642      1.00000
    267      -1.3546      1.00000
    268      -1.2880      1.00000
    269      -1.2663      1.00000
    270      -1.2494      1.00000
    271      -1.2446      1.00000
    272      -1.2322      1.00000
    273      -1.2277      1.00000
    274      -1.1941      1.00000
    275      -1.1753      1.00000
    276      -1.1684      1.00000
    277      -1.1614      1.00000
    278      -1.1558      1.00000
    279      -1.1504      1.00000
    280      -1.1408      1.00000
    281      -1.1184      1.00000
    282      -1.1147      1.00000
    283      -1.0848      1.00000
    284      -1.0736      1.00000
    285      -1.0591      1.00000
    286      -1.0302      1.00000
    287      -1.0242      1.00000
    288      -1.0017      1.00000
    289      -0.9893      1.00000
    290      -0.9594      1.00000
    291      -0.9477      1.00000
    292      -0.9064      1.00000
    293      -0.8919      1.00000
    294      -0.8908      1.00000
    295      -0.8873      1.00000
    296      -0.8774      1.00000
    297      -0.8392      1.00000
    298      -0.7333      1.00000
    299      -0.7250      1.00000
    300      -0.6863      1.00000
    301      -0.6751      1.00000
    302      -0.6676      1.00000
    303      -0.6622      1.00000
    304      -0.6339      1.00000
    305      -0.6160      1.00000
    306      -0.5979      1.00000
    307      -0.5594      1.00000
    308      -0.5499      1.00000
    309      -0.5315      1.00000
    310      -0.5050      1.00000
    311      -0.4875      1.00000
    312      -0.4812      1.00000
    313      -0.4685      1.00000
    314      -0.4338      1.00000
    315      -0.4217      1.00000
    316      -0.4180      1.00000
    317      -0.3769      1.00000
    318      -0.3700      1.00000
    319      -0.3631      1.00000
    320      -0.3418      1.00000
    321      -0.3104      1.00000
    322      -0.2998      1.00000
    323      -0.2693      1.00000
    324      -0.2615      1.00000
    325      -0.2474      1.00000
    326      -0.2421      1.00000
    327      -0.2339      1.00000
    328      -0.2259      1.00001
    329      -0.2183      1.00003
    330      -0.1887      1.00063
    331      -0.1848      1.00091
    332      -0.1793      1.00148
    333      -0.1719      1.00274
    334      -0.1677      1.00379
    335      -0.1581      1.00751
    336      -0.1425      1.01822
    337      -0.0672      0.66786
    338      -0.0482      0.35143
    339      -0.0441      0.28735
    340      -0.0390      0.21464
    341       0.0072     -0.03494
    342       0.0112     -0.03294
    343       0.0212     -0.02468
    344       0.0259     -0.02034
    345       0.0312     -0.01575
    346       0.0365     -0.01186
    347       0.0593     -0.00242
    348       0.0603     -0.00223
    349       0.1763     -0.00000
    350       0.2184     -0.00000
    351       0.2225     -0.00000
    352       0.2475     -0.00000
    353       0.2502     -0.00000
    354       0.2763     -0.00000
    355       0.2812     -0.00000
    356       0.2921     -0.00000
    357       0.4814     -0.00000
    358       0.5982     -0.00000
    359       0.6119     -0.00000
    360       0.6191     -0.00000
    361       0.6226     -0.00000
    362       0.7155     -0.00000
    363       0.7576     -0.00000
    364       0.7978     -0.00000
    365       0.8130     -0.00000
    366       0.8777     -0.00000
    367       1.4275      0.00000
    368       1.5577      0.00000
    369       1.5629      0.00000
    370       1.6422      0.00000
    371       1.7226      0.00000
    372       1.8213      0.00000
    373       1.8750      0.00000
    374       1.9267      0.00000
    375       1.9306      0.00000
    376       2.0214      0.00000
    377       2.0920      0.00000
    378       2.2572      0.00000
    379       2.2621      0.00000
    380       2.4381      0.00000
    381       2.4462      0.00000
    382       2.8876      0.00000
    383       2.9140      0.00000
    384       2.9459      0.00000
    385       2.9769      0.00000
    386       3.1284      0.00000
    387       3.2109      0.00000
    388       3.4725      0.00000
    389       3.4757      0.00000
    390       3.5080      0.00000
    391       3.5250      0.00000
    392       3.9024      0.00000
    393       3.9427      0.00000
    394       3.9943      0.00000
    395       4.1154      0.00000
    396       4.1442      0.00000
    397       4.2336      0.00000
    398       4.2537      0.00000
    399       4.2871      0.00000
    400       4.3957      0.00000
    401       4.4194      0.00000
    402       4.8223      0.00000
    403       5.1469      0.00000
    404       5.2015      0.00000
    405       5.2056      0.00000
    406       5.3291      0.00000
    407       5.3642      0.00000
    408       5.3981      0.00000
    409       5.4841      0.00000
    410       5.5333      0.00000
    411       5.5883      0.00000
    412       5.6548      0.00000
    413       5.7021      0.00000
    414       5.7334      0.00000
    415       5.7846      0.00000
    416       5.8575      0.00000
    417       5.8974      0.00000
    418       5.9084      0.00000
    419       5.9825      0.00000
    420       6.0526      0.00000
    421       6.0830      0.00000
    422       6.1214      0.00000
    423       6.1371      0.00000
    424       6.1423      0.00000
    425       6.1615      0.00000
    426       6.2163      0.00000
    427       6.2249      0.00000
    428       6.2679      0.00000
    429       6.3258      0.00000
    430       6.3736      0.00000
    431       6.4857      0.00000
    432       6.6081      0.00000
    433       6.6544      0.00000
    434       6.7125      0.00000
    435       6.7748      0.00000
    436       6.8055      0.00000
    437       6.8596      0.00000
    438       6.8985      0.00000
    439       6.9297      0.00000
    440       6.9459      0.00000
    441       6.9743      0.00000
    442       7.0008      0.00000
    443       7.0590      0.00000
    444       7.0821      0.00000
    445       7.1014      0.00000
    446       7.1247      0.00000
    447       7.1622      0.00000
    448       7.2946      0.00000

 k-point     3 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.1845      1.00000
      2     -21.9390      1.00000
      3     -20.7797      1.00000
      4     -20.5746      1.00000
      5     -10.8485      1.00000
      6      -9.4181      1.00000
      7      -9.1946      1.00000
      8      -8.7346      1.00000
      9      -8.6198      1.00000
     10      -8.1245      1.00000
     11      -8.1223      1.00000
     12      -8.0570      1.00000
     13      -7.4319      1.00000
     14      -7.4111      1.00000
     15      -7.3382      1.00000
     16      -7.2369      1.00000
     17      -7.2330      1.00000
     18      -7.1813      1.00000
     19      -7.1058      1.00000
     20      -6.9414      1.00000
     21      -6.9053      1.00000
     22      -6.9005      1.00000
     23      -6.8879      1.00000
     24      -6.8868      1.00000
     25      -6.7176      1.00000
     26      -6.7167      1.00000
     27      -6.6621      1.00000
     28      -6.5607      1.00000
     29      -6.5598      1.00000
     30      -6.5235      1.00000
     31      -6.4945      1.00000
     32      -6.4932      1.00000
     33      -6.3931      1.00000
     34      -6.3903      1.00000
     35      -6.3584      1.00000
     36      -6.2792      1.00000
     37      -6.2772      1.00000
     38      -6.2692      1.00000
     39      -6.1736      1.00000
     40      -6.1621      1.00000
     41      -6.1583      1.00000
     42      -6.1332      1.00000
     43      -6.1297      1.00000
     44      -6.0292      1.00000
     45      -6.0227      1.00000
     46      -6.0096      1.00000
     47      -5.9751      1.00000
     48      -5.9217      1.00000
     49      -5.9151      1.00000
     50      -5.8523      1.00000
     51      -5.8467      1.00000
     52      -5.8266      1.00000
     53      -5.8188      1.00000
     54      -5.8108      1.00000
     55      -5.7985      1.00000
     56      -5.7916      1.00000
     57      -5.7755      1.00000
     58      -5.7624      1.00000
     59      -5.7594      1.00000
     60      -5.7535      1.00000
     61      -5.7438      1.00000
     62      -5.7401      1.00000
     63      -5.7357      1.00000
     64      -5.6724      1.00000
     65      -5.6601      1.00000
     66      -5.6307      1.00000
     67      -5.5881      1.00000
     68      -5.5834      1.00000
     69      -5.5205      1.00000
     70      -5.4925      1.00000
     71      -5.4865      1.00000
     72      -5.4152      1.00000
     73      -5.4075      1.00000
     74      -5.3988      1.00000
     75      -5.3949      1.00000
     76      -5.3318      1.00000
     77      -5.3287      1.00000
     78      -5.2094      1.00000
     79      -5.2082      1.00000
     80      -5.1001      1.00000
     81      -5.0932      1.00000
     82      -5.0333      1.00000
     83      -5.0288      1.00000
     84      -4.9868      1.00000
     85      -4.9809      1.00000
     86      -4.9776      1.00000
     87      -4.8842      1.00000
     88      -4.8827      1.00000
     89      -4.8640      1.00000
     90      -4.8569      1.00000
     91      -4.8169      1.00000
     92      -4.8129      1.00000
     93      -4.7956      1.00000
     94      -4.7848      1.00000
     95      -4.7631      1.00000
     96      -4.6960      1.00000
     97      -4.6911      1.00000
     98      -4.6505      1.00000
     99      -4.6360      1.00000
    100      -4.6255      1.00000
    101      -4.6063      1.00000
    102      -4.5872      1.00000
    103      -4.5759      1.00000
    104      -4.5580      1.00000
    105      -4.5485      1.00000
    106      -4.5374      1.00000
    107      -4.5160      1.00000
    108      -4.4932      1.00000
    109      -4.4300      1.00000
    110      -4.4282      1.00000
    111      -4.4045      1.00000
    112      -4.3927      1.00000
    113      -4.3739      1.00000
    114      -4.3638      1.00000
    115      -4.3109      1.00000
    116      -4.3099      1.00000
    117      -4.2891      1.00000
    118      -4.2312      1.00000
    119      -4.1768      1.00000
    120      -4.1718      1.00000
    121      -4.1541      1.00000
    122      -4.1291      1.00000
    123      -4.1248      1.00000
    124      -4.0684      1.00000
    125      -4.0511      1.00000
    126      -3.9971      1.00000
    127      -3.9806      1.00000
    128      -3.9692      1.00000
    129      -3.9672      1.00000
    130      -3.9316      1.00000
    131      -3.9272      1.00000
    132      -3.9055      1.00000
    133      -3.8725      1.00000
    134      -3.8587      1.00000
    135      -3.8550      1.00000
    136      -3.8493      1.00000
    137      -3.8327      1.00000
    138      -3.8103      1.00000
    139      -3.7943      1.00000
    140      -3.7812      1.00000
    141      -3.7667      1.00000
    142      -3.7501      1.00000
    143      -3.7391      1.00000
    144      -3.7257      1.00000
    145      -3.6970      1.00000
    146      -3.6773      1.00000
    147      -3.6350      1.00000
    148      -3.5755      1.00000
    149      -3.5674      1.00000
    150      -3.5609      1.00000
    151      -3.5549      1.00000
    152      -3.5469      1.00000
    153      -3.5409      1.00000
    154      -3.5200      1.00000
    155      -3.4863      1.00000
    156      -3.4715      1.00000
    157      -3.4557      1.00000
    158      -3.4380      1.00000
    159      -3.4312      1.00000
    160      -3.4136      1.00000
    161      -3.4077      1.00000
    162      -3.3888      1.00000
    163      -3.3659      1.00000
    164      -3.3497      1.00000
    165      -3.3434      1.00000
    166      -3.3422      1.00000
    167      -3.3225      1.00000
    168      -3.3093      1.00000
    169      -3.2966      1.00000
    170      -3.2857      1.00000
    171      -3.2659      1.00000
    172      -3.2325      1.00000
    173      -3.2258      1.00000
    174      -3.2134      1.00000
    175      -3.1968      1.00000
    176      -3.1872      1.00000
    177      -3.1836      1.00000
    178      -3.1707      1.00000
    179      -3.1656      1.00000
    180      -3.1475      1.00000
    181      -3.1408      1.00000
    182      -3.1252      1.00000
    183      -3.0840      1.00000
    184      -3.0666      1.00000
    185      -3.0586      1.00000
    186      -3.0427      1.00000
    187      -3.0293      1.00000
    188      -3.0262      1.00000
    189      -3.0075      1.00000
    190      -2.9994      1.00000
    191      -2.9913      1.00000
    192      -2.9856      1.00000
    193      -2.9788      1.00000
    194      -2.9762      1.00000
    195      -2.9616      1.00000
    196      -2.9507      1.00000
    197      -2.9474      1.00000
    198      -2.9297      1.00000
    199      -2.8852      1.00000
    200      -2.8770      1.00000
    201      -2.7911      1.00000
    202      -2.7810      1.00000
    203      -2.7677      1.00000
    204      -2.7105      1.00000
    205      -2.6977      1.00000
    206      -2.6926      1.00000
    207      -2.6780      1.00000
    208      -2.6720      1.00000
    209      -2.6253      1.00000
    210      -2.5947      1.00000
    211      -2.5726      1.00000
    212      -2.5695      1.00000
    213      -2.5610      1.00000
    214      -2.5152      1.00000
    215      -2.4701      1.00000
    216      -2.4081      1.00000
    217      -2.3940      1.00000
    218      -2.3894      1.00000
    219      -2.3851      1.00000
    220      -2.3785      1.00000
    221      -2.3416      1.00000
    222      -2.2401      1.00000
    223      -2.2374      1.00000
    224      -2.2306      1.00000
    225      -2.2267      1.00000
    226      -2.2211      1.00000
    227      -2.2185      1.00000
    228      -2.2136      1.00000
    229      -2.2088      1.00000
    230      -2.1886      1.00000
    231      -2.1817      1.00000
    232      -2.1658      1.00000
    233      -2.1492      1.00000
    234      -2.1201      1.00000
    235      -2.1153      1.00000
    236      -2.0979      1.00000
    237      -2.0912      1.00000
    238      -2.0275      1.00000
    239      -2.0229      1.00000
    240      -2.0079      1.00000
    241      -2.0051      1.00000
    242      -1.9633      1.00000
    243      -1.9505      1.00000
    244      -1.8959      1.00000
    245      -1.8626      1.00000
    246      -1.8436      1.00000
    247      -1.8127      1.00000
    248      -1.8061      1.00000
    249      -1.7750      1.00000
    250      -1.7550      1.00000
    251      -1.7468      1.00000
    252      -1.7356      1.00000
    253      -1.6621      1.00000
    254      -1.6522      1.00000
    255      -1.6309      1.00000
    256      -1.6218      1.00000
    257      -1.5613      1.00000
    258      -1.5570      1.00000
    259      -1.4700      1.00000
    260      -1.4614      1.00000
    261      -1.4528      1.00000
    262      -1.4334      1.00000
    263      -1.4181      1.00000
    264      -1.4137      1.00000
    265      -1.3912      1.00000
    266      -1.3634      1.00000
    267      -1.3555      1.00000
    268      -1.2813      1.00000
    269      -1.2681      1.00000
    270      -1.2453      1.00000
    271      -1.2423      1.00000
    272      -1.2293      1.00000
    273      -1.2253      1.00000
    274      -1.1935      1.00000
    275      -1.1899      1.00000
    276      -1.1697      1.00000
    277      -1.1622      1.00000
    278      -1.1584      1.00000
    279      -1.1491      1.00000
    280      -1.1453      1.00000
    281      -1.1185      1.00000
    282      -1.1143      1.00000
    283      -1.0900      1.00000
    284      -1.0843      1.00000
    285      -1.0548      1.00000
    286      -1.0366      1.00000
    287      -1.0292      1.00000
    288      -0.9967      1.00000
    289      -0.9823      1.00000
    290      -0.9561      1.00000
    291      -0.9485      1.00000
    292      -0.9055      1.00000
    293      -0.8943      1.00000
    294      -0.8896      1.00000
    295      -0.8837      1.00000
    296      -0.8741      1.00000
    297      -0.8560      1.00000
    298      -0.7372      1.00000
    299      -0.7242      1.00000
    300      -0.6882      1.00000
    301      -0.6772      1.00000
    302      -0.6670      1.00000
    303      -0.6533      1.00000
    304      -0.6262      1.00000
    305      -0.6179      1.00000
    306      -0.5963      1.00000
    307      -0.5629      1.00000
    308      -0.5521      1.00000
    309      -0.5321      1.00000
    310      -0.4932      1.00000
    311      -0.4875      1.00000
    312      -0.4750      1.00000
    313      -0.4687      1.00000
    314      -0.4351      1.00000
    315      -0.4193      1.00000
    316      -0.4145      1.00000
    317      -0.3800      1.00000
    318      -0.3674      1.00000
    319      -0.3640      1.00000
    320      -0.3415      1.00000
    321      -0.3066      1.00000
    322      -0.3022      1.00000
    323      -0.2715      1.00000
    324      -0.2662      1.00000
    325      -0.2444      1.00000
    326      -0.2425      1.00000
    327      -0.2335      1.00000
    328      -0.2229      1.00001
    329      -0.2192      1.00002
    330      -0.1906      1.00053
    331      -0.1828      1.00109
    332      -0.1785      1.00158
    333      -0.1752      1.00210
    334      -0.1600      1.00662
    335      -0.1525      1.01061
    336      -0.1382      1.02205
    337      -0.0661      0.64937
    338      -0.0483      0.35396
    339      -0.0417      0.25206
    340      -0.0368      0.18539
    341       0.0080     -0.03462
    342       0.0097     -0.03382
    343       0.0198     -0.02590
    344       0.0249     -0.02127
    345       0.0273     -0.01910
    346       0.0387     -0.01039
    347       0.0592     -0.00244
    348       0.0608     -0.00212
    349       0.1892     -0.00000
    350       0.1986     -0.00000
    351       0.2200     -0.00000
    352       0.2478     -0.00000
    353       0.2523     -0.00000
    354       0.2774     -0.00000
    355       0.2872     -0.00000
    356       0.2925     -0.00000
    357       0.4767     -0.00000
    358       0.5992     -0.00000
    359       0.6060     -0.00000
    360       0.6186     -0.00000
    361       0.6226     -0.00000
    362       0.7324     -0.00000
    363       0.7509     -0.00000
    364       0.8015     -0.00000
    365       0.8172     -0.00000
    366       0.8743     -0.00000
    367       1.4263      0.00000
    368       1.5574      0.00000
    369       1.5594      0.00000
    370       1.6362      0.00000
    371       1.7252      0.00000
    372       1.8344      0.00000
    373       1.8627      0.00000
    374       1.9272      0.00000
    375       1.9277      0.00000
    376       2.0383      0.00000
    377       2.0947      0.00000
    378       2.2516      0.00000
    379       2.2594      0.00000
    380       2.4328      0.00000
    381       2.4418      0.00000
    382       2.8920      0.00000
    383       2.9131      0.00000
    384       2.9404      0.00000
    385       2.9722      0.00000
    386       3.1175      0.00000
    387       3.2128      0.00000
    388       3.4718      0.00000
    389       3.4760      0.00000
    390       3.4954      0.00000
    391       3.5238      0.00000
    392       3.9131      0.00000
    393       3.9394      0.00000
    394       4.0049      0.00000
    395       4.1180      0.00000
    396       4.1433      0.00000
    397       4.2219      0.00000
    398       4.2571      0.00000
    399       4.2743      0.00000
    400       4.4058      0.00000
    401       4.4182      0.00000
    402       4.8513      0.00000
    403       5.2007      0.00000
    404       5.2072      0.00000
    405       5.2460      0.00000
    406       5.3079      0.00000
    407       5.3563      0.00000
    408       5.3983      0.00000
    409       5.4412      0.00000
    410       5.5375      0.00000
    411       5.5990      0.00000
    412       5.6212      0.00000
    413       5.6559      0.00000
    414       5.6894      0.00000
    415       5.8121      0.00000
    416       5.8567      0.00000
    417       5.8645      0.00000
    418       5.9215      0.00000
    419       5.9506      0.00000
    420       6.0723      0.00000
    421       6.0851      0.00000
    422       6.1074      0.00000
    423       6.1379      0.00000
    424       6.1453      0.00000
    425       6.1566      0.00000
    426       6.1984      0.00000
    427       6.2518      0.00000
    428       6.2908      0.00000
    429       6.3125      0.00000
    430       6.3881      0.00000
    431       6.5283      0.00000
    432       6.5781      0.00000
    433       6.6358      0.00000
    434       6.7265      0.00000
    435       6.7680      0.00000
    436       6.8363      0.00000
    437       6.8692      0.00000
    438       6.8931      0.00000
    439       6.9299      0.00000
    440       6.9416      0.00000
    441       6.9566      0.00000
    442       7.0032      0.00000
    443       7.0454      0.00000
    444       7.0678      0.00000
    445       7.0976      0.00000
    446       7.1654      0.00000
    447       7.2151      0.00000
    448       7.2294      0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.1845      1.00000
      2     -21.9390      1.00000
      3     -20.7797      1.00000
      4     -20.5746      1.00000
      5     -10.8485      1.00000
      6      -9.4185      1.00000
      7      -9.1945      1.00000
      8      -8.7353      1.00000
      9      -8.6184      1.00000
     10      -8.1245      1.00000
     11      -8.1234      1.00000
     12      -8.0566      1.00000
     13      -7.4401      1.00000
     14      -7.4011      1.00000
     15      -7.3389      1.00000
     16      -7.2370      1.00000
     17      -7.2328      1.00000
     18      -7.1798      1.00000
     19      -7.1051      1.00000
     20      -6.9398      1.00000
     21      -6.9054      1.00000
     22      -6.8983      1.00000
     23      -6.8932      1.00000
     24      -6.8905      1.00000
     25      -6.7188      1.00000
     26      -6.7168      1.00000
     27      -6.6619      1.00000
     28      -6.5614      1.00000
     29      -6.5592      1.00000
     30      -6.5223      1.00000
     31      -6.4939      1.00000
     32      -6.4927      1.00000
     33      -6.3933      1.00000
     34      -6.3910      1.00000
     35      -6.3582      1.00000
     36      -6.2812      1.00000
     37      -6.2785      1.00000
     38      -6.2687      1.00000
     39      -6.1695      1.00000
     40      -6.1628      1.00000
     41      -6.1603      1.00000
     42      -6.1339      1.00000
     43      -6.1290      1.00000
     44      -6.0258      1.00000
     45      -6.0231      1.00000
     46      -6.0062      1.00000
     47      -5.9680      1.00000
     48      -5.9270      1.00000
     49      -5.9141      1.00000
     50      -5.8505      1.00000
     51      -5.8460      1.00000
     52      -5.8330      1.00000
     53      -5.8187      1.00000
     54      -5.8115      1.00000
     55      -5.7975      1.00000
     56      -5.7823      1.00000
     57      -5.7721      1.00000
     58      -5.7639      1.00000
     59      -5.7590      1.00000
     60      -5.7529      1.00000
     61      -5.7461      1.00000
     62      -5.7405      1.00000
     63      -5.7372      1.00000
     64      -5.6918      1.00000
     65      -5.6621      1.00000
     66      -5.6182      1.00000
     67      -5.5891      1.00000
     68      -5.5818      1.00000
     69      -5.5210      1.00000
     70      -5.4939      1.00000
     71      -5.4886      1.00000
     72      -5.4132      1.00000
     73      -5.4100      1.00000
     74      -5.3986      1.00000
     75      -5.3920      1.00000
     76      -5.3311      1.00000
     77      -5.3290      1.00000
     78      -5.2098      1.00000
     79      -5.2065      1.00000
     80      -5.0995      1.00000
     81      -5.0914      1.00000
     82      -5.0381      1.00000
     83      -5.0334      1.00000
     84      -4.9914      1.00000
     85      -4.9800      1.00000
     86      -4.9707      1.00000
     87      -4.8868      1.00000
     88      -4.8818      1.00000
     89      -4.8640      1.00000
     90      -4.8615      1.00000
     91      -4.8179      1.00000
     92      -4.8165      1.00000
     93      -4.7933      1.00000
     94      -4.7854      1.00000
     95      -4.7528      1.00000
     96      -4.7021      1.00000
     97      -4.6928      1.00000
     98      -4.6556      1.00000
     99      -4.6396      1.00000
    100      -4.6295      1.00000
    101      -4.5884      1.00000
    102      -4.5801      1.00000
    103      -4.5770      1.00000
    104      -4.5633      1.00000
    105      -4.5494      1.00000
    106      -4.5297      1.00000
    107      -4.5099      1.00000
    108      -4.4891      1.00000
    109      -4.4345      1.00000
    110      -4.4262      1.00000
    111      -4.4096      1.00000
    112      -4.3935      1.00000
    113      -4.3737      1.00000
    114      -4.3566      1.00000
    115      -4.3203      1.00000
    116      -4.3076      1.00000
    117      -4.2861      1.00000
    118      -4.2385      1.00000
    119      -4.1765      1.00000
    120      -4.1729      1.00000
    121      -4.1491      1.00000
    122      -4.1319      1.00000
    123      -4.1195      1.00000
    124      -4.0742      1.00000
    125      -4.0582      1.00000
    126      -3.9992      1.00000
    127      -3.9753      1.00000
    128      -3.9692      1.00000
    129      -3.9622      1.00000
    130      -3.9410      1.00000
    131      -3.9303      1.00000
    132      -3.8985      1.00000
    133      -3.8759      1.00000
    134      -3.8668      1.00000
    135      -3.8584      1.00000
    136      -3.8422      1.00000
    137      -3.8327      1.00000
    138      -3.8024      1.00000
    139      -3.7877      1.00000
    140      -3.7793      1.00000
    141      -3.7695      1.00000
    142      -3.7489      1.00000
    143      -3.7369      1.00000
    144      -3.7293      1.00000
    145      -3.6982      1.00000
    146      -3.6890      1.00000
    147      -3.6479      1.00000
    148      -3.5819      1.00000
    149      -3.5655      1.00000
    150      -3.5590      1.00000
    151      -3.5544      1.00000
    152      -3.5458      1.00000
    153      -3.5405      1.00000
    154      -3.5208      1.00000
    155      -3.4826      1.00000
    156      -3.4718      1.00000
    157      -3.4559      1.00000
    158      -3.4370      1.00000
    159      -3.4322      1.00000
    160      -3.4177      1.00000
    161      -3.4075      1.00000
    162      -3.3821      1.00000
    163      -3.3642      1.00000
    164      -3.3536      1.00000
    165      -3.3441      1.00000
    166      -3.3419      1.00000
    167      -3.3292      1.00000
    168      -3.3090      1.00000
    169      -3.2978      1.00000
    170      -3.2854      1.00000
    171      -3.2597      1.00000
    172      -3.2312      1.00000
    173      -3.2203      1.00000
    174      -3.2137      1.00000
    175      -3.2019      1.00000
    176      -3.1936      1.00000
    177      -3.1807      1.00000
    178      -3.1700      1.00000
    179      -3.1583      1.00000
    180      -3.1490      1.00000
    181      -3.1407      1.00000
    182      -3.1136      1.00000
    183      -3.0841      1.00000
    184      -3.0681      1.00000
    185      -3.0618      1.00000
    186      -3.0423      1.00000
    187      -3.0293      1.00000
    188      -3.0253      1.00000
    189      -3.0129      1.00000
    190      -3.0015      1.00000
    191      -2.9895      1.00000
    192      -2.9883      1.00000
    193      -2.9771      1.00000
    194      -2.9675      1.00000
    195      -2.9615      1.00000
    196      -2.9532      1.00000
    197      -2.9460      1.00000
    198      -2.9262      1.00000
    199      -2.8838      1.00000
    200      -2.8557      1.00000
    201      -2.7972      1.00000
    202      -2.7829      1.00000
    203      -2.7649      1.00000
    204      -2.7014      1.00000
    205      -2.6980      1.00000
    206      -2.6908      1.00000
    207      -2.6793      1.00000
    208      -2.6694      1.00000
    209      -2.6280      1.00000
    210      -2.5907      1.00000
    211      -2.5779      1.00000
    212      -2.5725      1.00000
    213      -2.5613      1.00000
    214      -2.5201      1.00000
    215      -2.4961      1.00000
    216      -2.4071      1.00000
    217      -2.4005      1.00000
    218      -2.3957      1.00000
    219      -2.3910      1.00000
    220      -2.3538      1.00000
    221      -2.3393      1.00000
    222      -2.2420      1.00000
    223      -2.2367      1.00000
    224      -2.2295      1.00000
    225      -2.2266      1.00000
    226      -2.2209      1.00000
    227      -2.2155      1.00000
    228      -2.2103      1.00000
    229      -2.2079      1.00000
    230      -2.1940      1.00000
    231      -2.1761      1.00000
    232      -2.1601      1.00000
    233      -2.1504      1.00000
    234      -2.1231      1.00000
    235      -2.1156      1.00000
    236      -2.0988      1.00000
    237      -2.0938      1.00000
    238      -2.0312      1.00000
    239      -2.0251      1.00000
    240      -2.0005      1.00000
    241      -1.9887      1.00000
    242      -1.9654      1.00000
    243      -1.9479      1.00000
    244      -1.9260      1.00000
    245      -1.8584      1.00000
    246      -1.8417      1.00000
    247      -1.8077      1.00000
    248      -1.8027      1.00000
    249      -1.7741      1.00000
    250      -1.7575      1.00000
    251      -1.7518      1.00000
    252      -1.7431      1.00000
    253      -1.6620      1.00000
    254      -1.6510      1.00000
    255      -1.6273      1.00000
    256      -1.6189      1.00000
    257      -1.5612      1.00000
    258      -1.5564      1.00000
    259      -1.4761      1.00000
    260      -1.4568      1.00000
    261      -1.4524      1.00000
    262      -1.4308      1.00000
    263      -1.4248      1.00000
    264      -1.4107      1.00000
    265      -1.3983      1.00000
    266      -1.3656      1.00000
    267      -1.3423      1.00000
    268      -1.2812      1.00000
    269      -1.2621      1.00000
    270      -1.2498      1.00000
    271      -1.2441      1.00000
    272      -1.2387      1.00000
    273      -1.2240      1.00000
    274      -1.1899      1.00000
    275      -1.1862      1.00000
    276      -1.1674      1.00000
    277      -1.1600      1.00000
    278      -1.1563      1.00000
    279      -1.1452      1.00000
    280      -1.1408      1.00000
    281      -1.1168      1.00000
    282      -1.1143      1.00000
    283      -1.0881      1.00000
    284      -1.0837      1.00000
    285      -1.0480      1.00000
    286      -1.0448      1.00000
    287      -1.0261      1.00000
    288      -1.0071      1.00000
    289      -0.9907      1.00000
    290      -0.9555      1.00000
    291      -0.9523      1.00000
    292      -0.9016      1.00000
    293      -0.8925      1.00000
    294      -0.8901      1.00000
    295      -0.8854      1.00000
    296      -0.8698      1.00000
    297      -0.8488      1.00000
    298      -0.7290      1.00000
    299      -0.7184      1.00000
    300      -0.7109      1.00000
    301      -0.6796      1.00000
    302      -0.6691      1.00000
    303      -0.6571      1.00000
    304      -0.6219      1.00000
    305      -0.6148      1.00000
    306      -0.6005      1.00000
    307      -0.5618      1.00000
    308      -0.5497      1.00000
    309      -0.5288      1.00000
    310      -0.4935      1.00000
    311      -0.4880      1.00000
    312      -0.4820      1.00000
    313      -0.4665      1.00000
    314      -0.4336      1.00000
    315      -0.4226      1.00000
    316      -0.4214      1.00000
    317      -0.3782      1.00000
    318      -0.3673      1.00000
    319      -0.3655      1.00000
    320      -0.3408      1.00000
    321      -0.3121      1.00000
    322      -0.2974      1.00000
    323      -0.2690      1.00000
    324      -0.2616      1.00000
    325      -0.2498      1.00000
    326      -0.2443      1.00000
    327      -0.2306      1.00001
    328      -0.2267      1.00001
    329      -0.2208      1.00002
    330      -0.1908      1.00051
    331      -0.1834      1.00103
    332      -0.1776      1.00172
    333      -0.1739      1.00233
    334      -0.1707      1.00301
    335      -0.1495      1.01264
    336      -0.1405      1.01992
    337      -0.0653      0.63741
    338      -0.0498      0.37771
    339      -0.0410      0.24303
    340      -0.0359      0.17391
    341       0.0095     -0.03392
    342       0.0177     -0.02783
    343       0.0242     -0.02190
    344       0.0264     -0.01985
    345       0.0297     -0.01697
    346       0.0326     -0.01469
    347       0.0598     -0.00232
    348       0.0610     -0.00210
    349       0.1998     -0.00000
    350       0.2129     -0.00000
    351       0.2206     -0.00000
    352       0.2411     -0.00000
    353       0.2448     -0.00000
    354       0.2781     -0.00000
    355       0.2833     -0.00000
    356       0.2930     -0.00000
    357       0.4713     -0.00000
    358       0.5990     -0.00000
    359       0.6092     -0.00000
    360       0.6205     -0.00000
    361       0.6216     -0.00000
    362       0.7342     -0.00000
    363       0.7473     -0.00000
    364       0.8047     -0.00000
    365       0.8076     -0.00000
    366       0.8690     -0.00000
    367       1.4275      0.00000
    368       1.5578      0.00000
    369       1.5638      0.00000
    370       1.6254      0.00000
    371       1.7360      0.00000
    372       1.8383      0.00000
    373       1.8614      0.00000
    374       1.9258      0.00000
    375       1.9296      0.00000
    376       2.0359      0.00000
    377       2.0942      0.00000
    378       2.2504      0.00000
    379       2.2591      0.00000
    380       2.4347      0.00000
    381       2.4414      0.00000
    382       2.8974      0.00000
    383       2.9249      0.00000
    384       2.9425      0.00000
    385       2.9605      0.00000
    386       3.1122      0.00000
    387       3.2308      0.00000
    388       3.4732      0.00000
    389       3.4758      0.00000
    390       3.4884      0.00000
    391       3.5307      0.00000
    392       3.9286      0.00000
    393       3.9515      0.00000
    394       3.9742      0.00000
    395       4.0985      0.00000
    396       4.1558      0.00000
    397       4.2249      0.00000
    398       4.2425      0.00000
    399       4.2647      0.00000
    400       4.4066      0.00000
    401       4.4176      0.00000
    402       4.8479      0.00000
    403       5.1862      0.00000
    404       5.2010      0.00000
    405       5.2115      0.00000
    406       5.2910      0.00000
    407       5.3821      0.00000
    408       5.4258      0.00000
    409       5.5098      0.00000
    410       5.5449      0.00000
    411       5.5706      0.00000
    412       5.6264      0.00000
    413       5.6440      0.00000
    414       5.7243      0.00000
    415       5.7994      0.00000
    416       5.8583      0.00000
    417       5.8955      0.00000
    418       5.9104      0.00000
    419       5.9754      0.00000
    420       6.0377      0.00000
    421       6.0924      0.00000
    422       6.1113      0.00000
    423       6.1340      0.00000
    424       6.1415      0.00000
    425       6.1549      0.00000
    426       6.1804      0.00000
    427       6.2351      0.00000
    428       6.2621      0.00000
    429       6.3065      0.00000
    430       6.3881      0.00000
    431       6.4793      0.00000
    432       6.5753      0.00000
    433       6.6895      0.00000
    434       6.7382      0.00000
    435       6.7737      0.00000
    436       6.8277      0.00000
    437       6.8567      0.00000
    438       6.8776      0.00000
    439       6.9169      0.00000
    440       6.9258      0.00000
    441       6.9498      0.00000
    442       7.0115      0.00000
    443       7.0447      0.00000
    444       7.0770      0.00000
    445       7.1039      0.00000
    446       7.1621      0.00000
    447       7.2128      0.00000
    448       7.3337      0.00000

 k-point     5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.1846      1.00000
      2     -21.9390      1.00000
      3     -20.7798      1.00000
      4     -20.5747      1.00000
      5     -10.8485      1.00000
      6      -9.2033      1.00000
      7      -8.9546      1.00000
      8      -8.9481      1.00000
      9      -8.9410      1.00000
     10      -8.6191      1.00000
     11      -7.6209      1.00000
     12      -7.6113      1.00000
     13      -7.6067      1.00000
     14      -7.4154      1.00000
     15      -7.3385      1.00000
     16      -7.2568      1.00000
     17      -7.2502      1.00000
     18      -7.2486      1.00000
     19      -7.1772      1.00000
     20      -6.7901      1.00000
     21      -6.7881      1.00000
     22      -6.7812      1.00000
     23      -6.7708      1.00000
     24      -6.7669      1.00000
     25      -6.7646      1.00000
     26      -6.5138      1.00000
     27      -6.4995      1.00000
     28      -6.4893      1.00000
     29      -6.4789      1.00000
     30      -6.4768      1.00000
     31      -6.4697      1.00000
     32      -6.4211      1.00000
     33      -6.4192      1.00000
     34      -6.4146      1.00000
     35      -6.4109      1.00000
     36      -6.4080      1.00000
     37      -6.4057      1.00000
     38      -6.2864      1.00000
     39      -6.2774      1.00000
     40      -6.2696      1.00000
     41      -6.2660      1.00000
     42      -6.2595      1.00000
     43      -6.2542      1.00000
     44      -6.2178      1.00000
     45      -6.2121      1.00000
     46      -6.2070      1.00000
     47      -5.9740      1.00000
     48      -5.9725      1.00000
     49      -5.9699      1.00000
     50      -5.9652      1.00000
     51      -5.9641      1.00000
     52      -5.9618      1.00000
     53      -5.8551      1.00000
     54      -5.8423      1.00000
     55      -5.8353      1.00000
     56      -5.8201      1.00000
     57      -5.7820      1.00000
     58      -5.7743      1.00000
     59      -5.7713      1.00000
     60      -5.7675      1.00000
     61      -5.7627      1.00000
     62      -5.6628      1.00000
     63      -5.4910      1.00000
     64      -5.4886      1.00000
     65      -5.4751      1.00000
     66      -5.4717      1.00000
     67      -5.4684      1.00000
     68      -5.4655      1.00000
     69      -5.4618      1.00000
     70      -5.4552      1.00000
     71      -5.4496      1.00000
     72      -5.4305      1.00000
     73      -5.4247      1.00000
     74      -5.4201      1.00000
     75      -5.3371      1.00000
     76      -5.3338      1.00000
     77      -5.3252      1.00000
     78      -5.3212      1.00000
     79      -5.3183      1.00000
     80      -5.3174      1.00000
     81      -5.2111      1.00000
     82      -5.2006      1.00000
     83      -5.1918      1.00000
     84      -4.9941      1.00000
     85      -4.9877      1.00000
     86      -4.9823      1.00000
     87      -4.8841      1.00000
     88      -4.8599      1.00000
     89      -4.8568      1.00000
     90      -4.8548      1.00000
     91      -4.8497      1.00000
     92      -4.8451      1.00000
     93      -4.8375      1.00000
     94      -4.8253      1.00000
     95      -4.8227      1.00000
     96      -4.8200      1.00000
     97      -4.8110      1.00000
     98      -4.7053      1.00000
     99      -4.7041      1.00000
    100      -4.7019      1.00000
    101      -4.6371      1.00000
    102      -4.6229      1.00000
    103      -4.5851      1.00000
    104      -4.5298      1.00000
    105      -4.5109      1.00000
    106      -4.5058      1.00000
    107      -4.5008      1.00000
    108      -4.4929      1.00000
    109      -4.4884      1.00000
    110      -4.4592      1.00000
    111      -4.3698      1.00000
    112      -4.3562      1.00000
    113      -4.3505      1.00000
    114      -4.3102      1.00000
    115      -4.2445      1.00000
    116      -4.2367      1.00000
    117      -4.1997      1.00000
    118      -4.1448      1.00000
    119      -4.1422      1.00000
    120      -4.1338      1.00000
    121      -4.1268      1.00000
    122      -4.1190      1.00000
    123      -4.1161      1.00000
    124      -4.1105      1.00000
    125      -4.1098      1.00000
    126      -4.1055      1.00000
    127      -4.1021      1.00000
    128      -4.0921      1.00000
    129      -4.0771      1.00000
    130      -3.9433      1.00000
    131      -3.8522      1.00000
    132      -3.8325      1.00000
    133      -3.8243      1.00000
    134      -3.8146      1.00000
    135      -3.8010      1.00000
    136      -3.7948      1.00000
    137      -3.7918      1.00000
    138      -3.7878      1.00000
    139      -3.7420      1.00000
    140      -3.7382      1.00000
    141      -3.7142      1.00000
    142      -3.6658      1.00000
    143      -3.6579      1.00000
    144      -3.6502      1.00000
    145      -3.6481      1.00000
    146      -3.6402      1.00000
    147      -3.6320      1.00000
    148      -3.5859      1.00000
    149      -3.5682      1.00000
    150      -3.5534      1.00000
    151      -3.5502      1.00000
    152      -3.5462      1.00000
    153      -3.5424      1.00000
    154      -3.5369      1.00000
    155      -3.5171      1.00000
    156      -3.5063      1.00000
    157      -3.4955      1.00000
    158      -3.4847      1.00000
    159      -3.4764      1.00000
    160      -3.4699      1.00000
    161      -3.4564      1.00000
    162      -3.4295      1.00000
    163      -3.4153      1.00000
    164      -3.4002      1.00000
    165      -3.3866      1.00000
    166      -3.3459      1.00000
    167      -3.3410      1.00000
    168      -3.3155      1.00000
    169      -3.2791      1.00000
    170      -3.2736      1.00000
    171      -3.2680      1.00000
    172      -3.2616      1.00000
    173      -3.2567      1.00000
    174      -3.2498      1.00000
    175      -3.2483      1.00000
    176      -3.2430      1.00000
    177      -3.2335      1.00000
    178      -3.2081      1.00000
    179      -3.2001      1.00000
    180      -3.1985      1.00000
    181      -3.1781      1.00000
    182      -3.1682      1.00000
    183      -3.1542      1.00000
    184      -3.1352      1.00000
    185      -3.1198      1.00000
    186      -3.1121      1.00000
    187      -3.0987      1.00000
    188      -3.0807      1.00000
    189      -3.0784      1.00000
    190      -3.0511      1.00000
    191      -3.0143      1.00000
    192      -2.9939      1.00000
    193      -2.9390      1.00000
    194      -2.9356      1.00000
    195      -2.9308      1.00000
    196      -2.9254      1.00000
    197      -2.8940      1.00000
    198      -2.8328      1.00000
    199      -2.8222      1.00000
    200      -2.8142      1.00000
    201      -2.8091      1.00000
    202      -2.8036      1.00000
    203      -2.7778      1.00000
    204      -2.7484      1.00000
    205      -2.7457      1.00000
    206      -2.6739      1.00000
    207      -2.6583      1.00000
    208      -2.6351      1.00000
    209      -2.6276      1.00000
    210      -2.5519      1.00000
    211      -2.5268      1.00000
    212      -2.5159      1.00000
    213      -2.5066      1.00000
    214      -2.2700      1.00000
    215      -2.2675      1.00000
    216      -2.2552      1.00000
    217      -2.1909      1.00000
    218      -2.1836      1.00000
    219      -2.1800      1.00000
    220      -2.1765      1.00000
    221      -2.1714      1.00000
    222      -2.1680      1.00000
    223      -2.1457      1.00000
    224      -2.1372      1.00000
    225      -2.1289      1.00000
    226      -2.0978      1.00000
    227      -2.0841      1.00000
    228      -2.0729      1.00000
    229      -2.0640      1.00000
    230      -2.0388      1.00000
    231      -2.0367      1.00000
    232      -2.0245      1.00000
    233      -2.0219      1.00000
    234      -2.0173      1.00000
    235      -2.0128      1.00000
    236      -1.9890      1.00000
    237      -1.9789      1.00000
    238      -1.9753      1.00000
    239      -1.9179      1.00000
    240      -1.9075      1.00000
    241      -1.8992      1.00000
    242      -1.8900      1.00000
    243      -1.8804      1.00000
    244      -1.8790      1.00000
    245      -1.8690      1.00000
    246      -1.8365      1.00000
    247      -1.7842      1.00000
    248      -1.7626      1.00000
    249      -1.7590      1.00000
    250      -1.7532      1.00000
    251      -1.7468      1.00000
    252      -1.7302      1.00000
    253      -1.7246      1.00000
    254      -1.7210      1.00000
    255      -1.7107      1.00000
    256      -1.6982      1.00000
    257      -1.6731      1.00000
    258      -1.6606      1.00000
    259      -1.6557      1.00000
    260      -1.6415      1.00000
    261      -1.6177      1.00000
    262      -1.4354      1.00000
    263      -1.4044      1.00000
    264      -1.3579      1.00000
    265      -1.3189      1.00000
    266      -1.3072      1.00000
    267      -1.2983      1.00000
    268      -1.2599      1.00000
    269      -1.2541      1.00000
    270      -1.2486      1.00000
    271      -1.2448      1.00000
    272      -1.2309      1.00000
    273      -1.2229      1.00000
    274      -1.1495      1.00000
    275      -1.1434      1.00000
    276      -1.1226      1.00000
    277      -1.0493      1.00000
    278      -1.0416      1.00000
    279      -1.0379      1.00000
    280      -1.0353      1.00000
    281      -1.0320      1.00000
    282      -1.0267      1.00000
    283      -1.0165      1.00000
    284      -0.9972      1.00000
    285      -0.9793      1.00000
    286      -0.9223      1.00000
    287      -0.9042      1.00000
    288      -0.8869      1.00000
    289      -0.8820      1.00000
    290      -0.8787      1.00000
    291      -0.8765      1.00000
    292      -0.8685      1.00000
    293      -0.8663      1.00000
    294      -0.8623      1.00000
    295      -0.8538      1.00000
    296      -0.8462      1.00000
    297      -0.8365      1.00000
    298      -0.8320      1.00000
    299      -0.8247      1.00000
    300      -0.8170      1.00000
    301      -0.7761      1.00000
    302      -0.7416      1.00000
    303      -0.7005      1.00000
    304      -0.6702      1.00000
    305      -0.5856      1.00000
    306      -0.5808      1.00000
    307      -0.5753      1.00000
    308      -0.5680      1.00000
    309      -0.5617      1.00000
    310      -0.5484      1.00000
    311      -0.4685      1.00000
    312      -0.4644      1.00000
    313      -0.4601      1.00000
    314      -0.3949      1.00000
    315      -0.3898      1.00000
    316      -0.3873      1.00000
    317      -0.3849      1.00000
    318      -0.3730      1.00000
    319      -0.3668      1.00000
    320      -0.3540      1.00000
    321      -0.3517      1.00000
    322      -0.3357      1.00000
    323      -0.2994      1.00000
    324      -0.2900      1.00000
    325      -0.2866      1.00000
    326      -0.2818      1.00000
    327      -0.2793      1.00000
    328      -0.2679      1.00000
    329      -0.2471      1.00000
    330      -0.2415      1.00000
    331      -0.2363      1.00000
    332      -0.2291      1.00001
    333      -0.2241      1.00001
    334      -0.2226      1.00001
    335      -0.2212      1.00002
    336      -0.2175      1.00003
    337      -0.2101      1.00007
    338      -0.2039      1.00013
    339      -0.1966      1.00029
    340      -0.1842      1.00096
    341      -0.1782      1.00163
    342      -0.1605      1.00636
    343      -0.1148      1.03459
    344       0.0537     -0.00375
    345       0.0572     -0.00285
    346       0.0614     -0.00202
    347       0.0644     -0.00158
    348       0.0701     -0.00095
    349       0.0802     -0.00036
    350       0.1078     -0.00002
    351       0.1149     -0.00001
    352       0.1196     -0.00000
    353       0.3889     -0.00000
    354       0.3932     -0.00000
    355       0.4059     -0.00000
    356       0.4090     -0.00000
    357       0.4116     -0.00000
    358       0.4165     -0.00000
    359       0.5993     -0.00000
    360       0.6215     -0.00000
    361       0.6270     -0.00000
    362       0.6346     -0.00000
    363       0.6381     -0.00000
    364       0.6432     -0.00000
    365       0.6442     -0.00000
    366       0.7427     -0.00000
    367       0.7747     -0.00000
    368       0.7934     -0.00000
    369       1.1561     -0.00000
    370       1.1710     -0.00000
    371       1.2650     -0.00000
    372       1.6486      0.00000
    373       1.6707      0.00000
    374       1.6771      0.00000
    375       1.6818      0.00000
    376       1.7263      0.00000
    377       1.7723      0.00000
    378       2.6802      0.00000
    379       2.7013      0.00000
    380       2.7543      0.00000
    381       2.8310      0.00000
    382       2.8698      0.00000
    383       2.9350      0.00000
    384       3.2434      0.00000
    385       3.2467      0.00000
    386       3.2539      0.00000
    387       3.7130      0.00000
    388       3.7241      0.00000
    389       3.7298      0.00000
    390       3.8860      0.00000
    391       3.9394      0.00000
    392       3.9558      0.00000
    393       3.9639      0.00000
    394       3.9858      0.00000
    395       4.0324      0.00000
    396       4.1124      0.00000
    397       4.1827      0.00000
    398       4.1969      0.00000
    399       4.2129      0.00000
    400       4.5919      0.00000
    401       4.5967      0.00000
    402       4.6111      0.00000
    403       4.8452      0.00000
    404       4.8924      0.00000
    405       4.8989      0.00000
    406       4.9936      0.00000
    407       5.0854      0.00000
    408       5.2400      0.00000
    409       5.3321      0.00000
    410       5.3689      0.00000
    411       5.4945      0.00000
    412       5.5699      0.00000
    413       5.6467      0.00000
    414       5.7366      0.00000
    415       5.7784      0.00000
    416       5.9152      0.00000
    417       6.0120      0.00000
    418       6.0395      0.00000
    419       6.0606      0.00000
    420       6.0878      0.00000
    421       6.1164      0.00000
    422       6.1328      0.00000
    423       6.1705      0.00000
    424       6.1999      0.00000
    425       6.2332      0.00000
    426       6.3195      0.00000
    427       6.4367      0.00000
    428       6.4655      0.00000
    429       6.5278      0.00000
    430       6.5514      0.00000
    431       6.5697      0.00000
    432       6.5899      0.00000
    433       6.6114      0.00000
    434       6.6301      0.00000
    435       6.6846      0.00000
    436       6.7674      0.00000
    437       6.7899      0.00000
    438       6.8009      0.00000
    439       7.0386      0.00000
    440       7.0721      0.00000
    441       7.1168      0.00000
    442       7.1384      0.00000
    443       7.1516      0.00000
    444       7.1928      0.00000
    445       7.2870      0.00000
    446       7.3328      0.00000
    447       7.4744      0.00000
    448       7.5336      0.00000
 Fermi energy:        -0.0570973490

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1846      1.00000
      2     -21.9389      1.00000
      3     -20.7799      1.00000
      4     -20.5747      1.00000
      5     -10.8484      1.00000
      6      -9.6603      1.00000
      7      -9.1956      1.00000
      8      -8.6202      1.00000
      9      -8.2962      1.00000
     10      -7.8247      1.00000
     11      -7.8229      1.00000
     12      -7.8210      1.00000
     13      -7.8160      1.00000
     14      -7.8133      1.00000
     15      -7.8114      1.00000
     16      -7.4194      1.00000
     17      -7.3435      1.00000
     18      -7.1841      1.00000
     19      -7.1824      1.00000
     20      -7.1340      1.00000
     21      -6.8902      1.00000
     22      -6.8885      1.00000
     23      -6.8873      1.00000
     24      -6.7475      1.00000
     25      -6.7465      1.00000
     26      -6.7449      1.00000
     27      -6.7383      1.00000
     28      -6.7352      1.00000
     29      -6.7283      1.00000
     30      -6.7252      1.00000
     31      -6.7235      1.00000
     32      -6.7213      1.00000
     33      -6.2876      1.00000
     34      -6.2847      1.00000
     35      -6.2828      1.00000
     36      -6.0089      1.00000
     37      -5.9927      1.00000
     38      -5.9880      1.00000
     39      -5.9864      1.00000
     40      -5.9818      1.00000
     41      -5.9787      1.00000
     42      -5.9759      1.00000
     43      -5.9721      1.00000
     44      -5.9709      1.00000
     45      -5.9698      1.00000
     46      -5.9680      1.00000
     47      -5.9666      1.00000
     48      -5.9655      1.00000
     49      -5.9601      1.00000
     50      -5.9593      1.00000
     51      -5.8949      1.00000
     52      -5.8785      1.00000
     53      -5.8752      1.00000
     54      -5.8290      1.00000
     55      -5.8183      1.00000
     56      -5.8158      1.00000
     57      -5.8131      1.00000
     58      -5.8126      1.00000
     59      -5.8088      1.00000
     60      -5.7031      1.00000
     61      -5.6260      1.00000
     62      -5.6223      1.00000
     63      -5.6203      1.00000
     64      -5.6171      1.00000
     65      -5.6139      1.00000
     66      -5.5776      1.00000
     67      -5.5019      1.00000
     68      -5.4956      1.00000
     69      -5.4918      1.00000
     70      -5.4893      1.00000
     71      -5.4868      1.00000
     72      -5.4838      1.00000
     73      -5.1502      1.00000
     74      -5.1478      1.00000
     75      -5.1450      1.00000
     76      -5.1444      1.00000
     77      -5.1434      1.00000
     78      -5.1411      1.00000
     79      -5.0656      1.00000
     80      -5.0534      1.00000
     81      -5.0478      1.00000
     82      -5.0052      1.00000
     83      -4.9946      1.00000
     84      -4.9852      1.00000
     85      -4.9816      1.00000
     86      -4.9789      1.00000
     87      -4.9740      1.00000
     88      -4.9481      1.00000
     89      -4.9450      1.00000
     90      -4.9419      1.00000
     91      -4.9388      1.00000
     92      -4.9362      1.00000
     93      -4.9337      1.00000
     94      -4.6617      1.00000
     95      -4.6304      1.00000
     96      -4.5796      1.00000
     97      -4.5451      1.00000
     98      -4.5336      1.00000
     99      -4.5263      1.00000
    100      -4.5250      1.00000
    101      -4.5118      1.00000
    102      -4.4938      1.00000
    103      -4.4838      1.00000
    104      -4.4799      1.00000
    105      -4.4790      1.00000
    106      -4.4740      1.00000
    107      -4.4705      1.00000
    108      -4.4672      1.00000
    109      -4.4651      1.00000
    110      -4.4626      1.00000
    111      -4.4620      1.00000
    112      -4.4555      1.00000
    113      -4.4364      1.00000
    114      -4.3599      1.00000
    115      -4.3421      1.00000
    116      -4.3380      1.00000
    117      -4.3344      1.00000
    118      -4.3333      1.00000
    119      -4.3246      1.00000
    120      -4.2424      1.00000
    121      -4.0941      1.00000
    122      -4.0619      1.00000
    123      -4.0551      1.00000
    124      -4.0491      1.00000
    125      -4.0444      1.00000
    126      -4.0338      1.00000
    127      -4.0309      1.00000
    128      -4.0270      1.00000
    129      -4.0191      1.00000
    130      -3.9632      1.00000
    131      -3.9588      1.00000
    132      -3.9534      1.00000
    133      -3.9254      1.00000
    134      -3.9153      1.00000
    135      -3.8989      1.00000
    136      -3.8929      1.00000
    137      -3.8904      1.00000
    138      -3.8766      1.00000
    139      -3.8720      1.00000
    140      -3.8436      1.00000
    141      -3.7520      1.00000
    142      -3.7468      1.00000
    143      -3.7450      1.00000
    144      -3.7418      1.00000
    145      -3.7332      1.00000
    146      -3.7239      1.00000
    147      -3.7224      1.00000
    148      -3.7171      1.00000
    149      -3.6974      1.00000
    150      -3.6123      1.00000
    151      -3.6109      1.00000
    152      -3.5188      1.00000
    153      -3.5144      1.00000
    154      -3.5117      1.00000
    155      -3.5094      1.00000
    156      -3.4983      1.00000
    157      -3.4894      1.00000
    158      -3.4269      1.00000
    159      -3.4195      1.00000
    160      -3.4154      1.00000
    161      -3.3932      1.00000
    162      -3.2610      1.00000
    163      -3.2600      1.00000
    164      -3.2562      1.00000
    165      -3.2533      1.00000
    166      -3.2489      1.00000
    167      -3.2390      1.00000
    168      -3.1590      1.00000
    169      -3.1565      1.00000
    170      -3.1522      1.00000
    171      -3.1488      1.00000
    172      -3.1392      1.00000
    173      -3.1380      1.00000
    174      -3.1302      1.00000
    175      -3.1003      1.00000
    176      -3.0954      1.00000
    177      -3.0865      1.00000
    178      -3.0813      1.00000
    179      -3.0693      1.00000
    180      -3.0635      1.00000
    181      -3.0608      1.00000
    182      -3.0589      1.00000
    183      -3.0575      1.00000
    184      -3.0541      1.00000
    185      -3.0503      1.00000
    186      -3.0464      1.00000
    187      -3.0442      1.00000
    188      -3.0408      1.00000
    189      -3.0384      1.00000
    190      -3.0353      1.00000
    191      -3.0322      1.00000
    192      -3.0259      1.00000
    193      -3.0236      1.00000
    194      -3.0190      1.00000
    195      -2.9909      1.00000
    196      -2.9245      1.00000
    197      -2.9180      1.00000
    198      -2.9150      1.00000
    199      -2.9109      1.00000
    200      -2.9071      1.00000
    201      -2.8898      1.00000
    202      -2.8734      1.00000
    203      -2.8609      1.00000
    204      -2.8536      1.00000
    205      -2.8450      1.00000
    206      -2.8388      1.00000
    207      -2.8326      1.00000
    208      -2.7832      1.00000
    209      -2.7664      1.00000
    210      -2.7586      1.00000
    211      -2.7547      1.00000
    212      -2.7436      1.00000
    213      -2.7371      1.00000
    214      -2.7298      1.00000
    215      -2.7263      1.00000
    216      -2.7153      1.00000
    217      -2.4339      1.00000
    218      -2.4046      1.00000
    219      -2.3637      1.00000
    220      -2.3567      1.00000
    221      -2.3481      1.00000
    222      -2.3425      1.00000
    223      -2.3378      1.00000
    224      -2.3356      1.00000
    225      -2.2934      1.00000
    226      -2.2883      1.00000
    227      -2.2836      1.00000
    228      -2.2801      1.00000
    229      -2.2766      1.00000
    230      -2.2682      1.00000
    231      -2.2263      1.00000
    232      -2.2253      1.00000
    233      -2.2193      1.00000
    234      -2.1655      1.00000
    235      -2.1526      1.00000
    236      -2.1327      1.00000
    237      -2.0855      1.00000
    238      -2.0829      1.00000
    239      -2.0796      1.00000
    240      -2.0722      1.00000
    241      -2.0683      1.00000
    242      -2.0609      1.00000
    243      -1.9986      1.00000
    244      -1.9894      1.00000
    245      -1.9875      1.00000
    246      -1.9844      1.00000
    247      -1.9104      1.00000
    248      -1.8612      1.00000
    249      -1.7220      1.00000
    250      -1.7040      1.00000
    251      -1.6917      1.00000
    252      -1.6830      1.00000
    253      -1.6819      1.00000
    254      -1.6771      1.00000
    255      -1.6386      1.00000
    256      -1.6346      1.00000
    257      -1.6181      1.00000
    258      -1.6106      1.00000
    259      -1.6056      1.00000
    260      -1.6005      1.00000
    261      -1.5996      1.00000
    262      -1.5952      1.00000
    263      -1.5744      1.00000
    264      -1.5714      1.00000
    265      -1.5681      1.00000
    266      -1.5670      1.00000
    267      -1.5583      1.00000
    268      -1.5510      1.00000
    269      -1.4119      1.00000
    270      -1.3985      1.00000
    271      -1.3932      1.00000
    272      -1.3878      1.00000
    273      -1.3811      1.00000
    274      -1.3768      1.00000
    275      -1.3545      1.00000
    276      -1.3323      1.00000
    277      -1.3284      1.00000
    278      -1.3243      1.00000
    279      -1.3121      1.00000
    280      -1.2864      1.00000
    281      -1.2800      1.00000
    282      -1.2749      1.00000
    283      -1.2732      1.00000
    284      -1.2673      1.00000
    285      -1.2435      1.00000
    286      -1.2388      1.00000
    287      -1.1584      1.00000
    288      -1.1384      1.00000
    289      -1.1256      1.00000
    290      -1.1183      1.00000
    291      -1.1137      1.00000
    292      -1.1048      1.00000
    293      -1.1029      1.00000
    294      -1.0910      1.00000
    295      -1.0023      1.00000
    296      -0.9997      1.00000
    297      -0.9991      1.00000
    298      -0.8241      1.00000
    299      -0.8195      1.00000
    300      -0.7775      1.00000
    301      -0.6023      1.00000
    302      -0.5999      1.00000
    303      -0.5924      1.00000
    304      -0.5896      1.00000
    305      -0.5863      1.00000
    306      -0.5852      1.00000
    307      -0.5273      1.00000
    308      -0.5249      1.00000
    309      -0.4625      1.00000
    310      -0.4091      1.00000
    311      -0.3942      1.00000
    312      -0.3883      1.00000
    313      -0.3852      1.00000
    314      -0.3579      1.00000
    315      -0.3450      1.00000
    316      -0.2771      1.00000
    317      -0.2572      1.00000
    318      -0.2407      1.00000
    319      -0.1895      1.00058
    320      -0.1883      1.00065
    321      -0.1867      1.00076
    322      -0.0789      0.83299
    323      -0.0760      0.79645
    324      -0.0305      0.11301
    325      -0.0291      0.09914
    326      -0.0232      0.04843
    327      -0.0211      0.03367
    328      -0.0189      0.01951
    329      -0.0143     -0.00290
    330      -0.0119     -0.01223
    331      -0.0105     -0.01643
    332      -0.0072     -0.02491
    333      -0.0005     -0.03393
    334       0.0031     -0.03539
    335       0.0111     -0.03298
    336       0.0435     -0.00768
    337       0.0445     -0.00719
    338       0.0451     -0.00693
    339       0.1821     -0.00000
    340       0.1970     -0.00000
    341       0.2039     -0.00000
    342       0.2074     -0.00000
    343       0.2185     -0.00000
    344       0.2228     -0.00000
    345       0.2245     -0.00000
    346       0.2379     -0.00000
    347       0.2412     -0.00000
    348       0.2431     -0.00000
    349       0.2483     -0.00000
    350       0.2501     -0.00000
    351       0.2535     -0.00000
    352       0.2874     -0.00000
    353       0.3380     -0.00000
    354       0.5260     -0.00000
    355       0.5271     -0.00000
    356       0.5289     -0.00000
    357       0.5551     -0.00000
    358       0.5559     -0.00000
    359       0.5564     -0.00000
    360       0.5709     -0.00000
    361       0.6589     -0.00000
    362       0.8871     -0.00000
    363       0.8953     -0.00000
    364       0.9226     -0.00000
    365       2.0077      0.00000
    366       2.0093      0.00000
    367       2.0102      0.00000
    368       2.0113      0.00000
    369       2.0140      0.00000
    370       2.0156      0.00000
    371       2.2582      0.00000
    372       2.2896      0.00000
    373       2.3031      0.00000
    374       2.3143      0.00000
    375       2.3263      0.00000
    376       2.3320      0.00000
    377       2.3548      0.00000
    378       2.3733      0.00000
    379       2.4638      0.00000
    380       2.5349      0.00000
    381       2.5451      0.00000
    382       2.5481      0.00000
    383       2.5505      0.00000
    384       2.5747      0.00000
    385       2.5871      0.00000
    386       2.6763      0.00000
    387       2.6848      0.00000
    388       2.6904      0.00000
    389       3.0204      0.00000
    390       3.0260      0.00000
    391       3.0325      0.00000
    392       3.6161      0.00000
    393       3.6377      0.00000
    394       3.6549      0.00000
    395       3.6609      0.00000
    396       3.6940      0.00000
    397       3.7329      0.00000
    398       4.0014      0.00000
    399       4.5083      0.00000
    400       4.5394      0.00000
    401       4.5744      0.00000
    402       4.6191      0.00000
    403       4.6299      0.00000
    404       4.7472      0.00000
    405       4.8155      0.00000
    406       5.2318      0.00000
    407       5.3837      0.00000
    408       5.4702      0.00000
    409       5.4929      0.00000
    410       5.5243      0.00000
    411       5.5327      0.00000
    412       5.5608      0.00000
    413       5.5952      0.00000
    414       5.6788      0.00000
    415       5.8301      0.00000
    416       5.8506      0.00000
    417       5.9462      0.00000
    418       5.9628      0.00000
    419       6.0018      0.00000
    420       6.0469      0.00000
    421       6.0755      0.00000
    422       6.0819      0.00000
    423       6.1173      0.00000
    424       6.2773      0.00000
    425       6.3492      0.00000
    426       6.3645      0.00000
    427       6.4689      0.00000
    428       6.5115      0.00000
    429       6.5415      0.00000
    430       6.6130      0.00000
    431       6.6450      0.00000
    432       6.7079      0.00000
    433       6.8191      0.00000
    434       6.8343      0.00000
    435       6.8944      0.00000
    436       6.9462      0.00000
    437       7.1282      0.00000
    438       7.1674      0.00000
    439       7.1953      0.00000
    440       7.2930      0.00000
    441       7.3163      0.00000
    442       7.3313      0.00000
    443       7.4188      0.00000
    444       7.4440      0.00000
    445       7.4873      0.00000
    446       8.6765      0.00000
    447       8.8213      0.00000
    448       8.8941      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1845      1.00000
      2     -21.9388      1.00000
      3     -20.7797      1.00000
      4     -20.5747      1.00000
      5     -10.8484      1.00000
      6      -9.4182      1.00000
      7      -9.1945      1.00000
      8      -8.7346      1.00000
      9      -8.6194      1.00000
     10      -8.1244      1.00000
     11      -8.1234      1.00000
     12      -8.0568      1.00000
     13      -7.4356      1.00000
     14      -7.4059      1.00000
     15      -7.3382      1.00000
     16      -7.2379      1.00000
     17      -7.2339      1.00000
     18      -7.1803      1.00000
     19      -7.1052      1.00000
     20      -6.9413      1.00000
     21      -6.9049      1.00000
     22      -6.8984      1.00000
     23      -6.8912      1.00000
     24      -6.8858      1.00000
     25      -6.7186      1.00000
     26      -6.7170      1.00000
     27      -6.6622      1.00000
     28      -6.5604      1.00000
     29      -6.5597      1.00000
     30      -6.5235      1.00000
     31      -6.4951      1.00000
     32      -6.4935      1.00000
     33      -6.3942      1.00000
     34      -6.3903      1.00000
     35      -6.3587      1.00000
     36      -6.2795      1.00000
     37      -6.2776      1.00000
     38      -6.2682      1.00000
     39      -6.1722      1.00000
     40      -6.1624      1.00000
     41      -6.1583      1.00000
     42      -6.1333      1.00000
     43      -6.1315      1.00000
     44      -6.0271      1.00000
     45      -6.0211      1.00000
     46      -6.0060      1.00000
     47      -5.9671      1.00000
     48      -5.9219      1.00000
     49      -5.9151      1.00000
     50      -5.8578      1.00000
     51      -5.8480      1.00000
     52      -5.8366      1.00000
     53      -5.8203      1.00000
     54      -5.8085      1.00000
     55      -5.7956      1.00000
     56      -5.7796      1.00000
     57      -5.7710      1.00000
     58      -5.7662      1.00000
     59      -5.7630      1.00000
     60      -5.7525      1.00000
     61      -5.7479      1.00000
     62      -5.7392      1.00000
     63      -5.7346      1.00000
     64      -5.6981      1.00000
     65      -5.6598      1.00000
     66      -5.6248      1.00000
     67      -5.5883      1.00000
     68      -5.5787      1.00000
     69      -5.5243      1.00000
     70      -5.4939      1.00000
     71      -5.4818      1.00000
     72      -5.4160      1.00000
     73      -5.4057      1.00000
     74      -5.3970      1.00000
     75      -5.3928      1.00000
     76      -5.3310      1.00000
     77      -5.3283      1.00000
     78      -5.2108      1.00000
     79      -5.2051      1.00000
     80      -5.0978      1.00000
     81      -5.0935      1.00000
     82      -5.0366      1.00000
     83      -5.0299      1.00000
     84      -4.9923      1.00000
     85      -4.9821      1.00000
     86      -4.9702      1.00000
     87      -4.8859      1.00000
     88      -4.8795      1.00000
     89      -4.8615      1.00000
     90      -4.8570      1.00000
     91      -4.8190      1.00000
     92      -4.8155      1.00000
     93      -4.7973      1.00000
     94      -4.7867      1.00000
     95      -4.7571      1.00000
     96      -4.6974      1.00000
     97      -4.6879      1.00000
     98      -4.6495      1.00000
     99      -4.6356      1.00000
    100      -4.6263      1.00000
    101      -4.6125      1.00000
    102      -4.5811      1.00000
    103      -4.5778      1.00000
    104      -4.5638      1.00000
    105      -4.5503      1.00000
    106      -4.5273      1.00000
    107      -4.5079      1.00000
    108      -4.4973      1.00000
    109      -4.4363      1.00000
    110      -4.4287      1.00000
    111      -4.4135      1.00000
    112      -4.3838      1.00000
    113      -4.3661      1.00000
    114      -4.3615      1.00000
    115      -4.3196      1.00000
    116      -4.3083      1.00000
    117      -4.2874      1.00000
    118      -4.2342      1.00000
    119      -4.1766      1.00000
    120      -4.1718      1.00000
    121      -4.1560      1.00000
    122      -4.1290      1.00000
    123      -4.1258      1.00000
    124      -4.0659      1.00000
    125      -4.0455      1.00000
    126      -3.9943      1.00000
    127      -3.9756      1.00000
    128      -3.9696      1.00000
    129      -3.9621      1.00000
    130      -3.9508      1.00000
    131      -3.9399      1.00000
    132      -3.9023      1.00000
    133      -3.8714      1.00000
    134      -3.8615      1.00000
    135      -3.8573      1.00000
    136      -3.8515      1.00000
    137      -3.8243      1.00000
    138      -3.8072      1.00000
    139      -3.7949      1.00000
    140      -3.7770      1.00000
    141      -3.7601      1.00000
    142      -3.7499      1.00000
    143      -3.7388      1.00000
    144      -3.7286      1.00000
    145      -3.6979      1.00000
    146      -3.6908      1.00000
    147      -3.6416      1.00000
    148      -3.5826      1.00000
    149      -3.5694      1.00000
    150      -3.5581      1.00000
    151      -3.5498      1.00000
    152      -3.5448      1.00000
    153      -3.5413      1.00000
    154      -3.5189      1.00000
    155      -3.4942      1.00000
    156      -3.4714      1.00000
    157      -3.4577      1.00000
    158      -3.4492      1.00000
    159      -3.4307      1.00000
    160      -3.4266      1.00000
    161      -3.4046      1.00000
    162      -3.3837      1.00000
    163      -3.3628      1.00000
    164      -3.3463      1.00000
    165      -3.3424      1.00000
    166      -3.3344      1.00000
    167      -3.3288      1.00000
    168      -3.3045      1.00000
    169      -3.2928      1.00000
    170      -3.2841      1.00000
    171      -3.2688      1.00000
    172      -3.2379      1.00000
    173      -3.2301      1.00000
    174      -3.2164      1.00000
    175      -3.2016      1.00000
    176      -3.1884      1.00000
    177      -3.1860      1.00000
    178      -3.1715      1.00000
    179      -3.1560      1.00000
    180      -3.1477      1.00000
    181      -3.1409      1.00000
    182      -3.1157      1.00000
    183      -3.0913      1.00000
    184      -3.0657      1.00000
    185      -3.0534      1.00000
    186      -3.0421      1.00000
    187      -3.0278      1.00000
    188      -3.0203      1.00000
    189      -3.0119      1.00000
    190      -2.9997      1.00000
    191      -2.9975      1.00000
    192      -2.9896      1.00000
    193      -2.9818      1.00000
    194      -2.9733      1.00000
    195      -2.9587      1.00000
    196      -2.9533      1.00000
    197      -2.9486      1.00000
    198      -2.9336      1.00000
    199      -2.8828      1.00000
    200      -2.8478      1.00000
    201      -2.8013      1.00000
    202      -2.7871      1.00000
    203      -2.7443      1.00000
    204      -2.7078      1.00000
    205      -2.6966      1.00000
    206      -2.6909      1.00000
    207      -2.6791      1.00000
    208      -2.6695      1.00000
    209      -2.6257      1.00000
    210      -2.5776      1.00000
    211      -2.5710      1.00000
    212      -2.5685      1.00000
    213      -2.5580      1.00000
    214      -2.5328      1.00000
    215      -2.4912      1.00000
    216      -2.4103      1.00000
    217      -2.3974      1.00000
    218      -2.3942      1.00000
    219      -2.3835      1.00000
    220      -2.3539      1.00000
    221      -2.3285      1.00000
    222      -2.2408      1.00000
    223      -2.2351      1.00000
    224      -2.2321      1.00000
    225      -2.2275      1.00000
    226      -2.2203      1.00000
    227      -2.2170      1.00000
    228      -2.2125      1.00000
    229      -2.1999      1.00000
    230      -2.1863      1.00000
    231      -2.1816      1.00000
    232      -2.1667      1.00000
    233      -2.1505      1.00000
    234      -2.1301      1.00000
    235      -2.1151      1.00000
    236      -2.1045      1.00000
    237      -2.0919      1.00000
    238      -2.0283      1.00000
    239      -2.0198      1.00000
    240      -2.0102      1.00000
    241      -1.9990      1.00000
    242      -1.9685      1.00000
    243      -1.9539      1.00000
    244      -1.9122      1.00000
    245      -1.8777      1.00000
    246      -1.8432      1.00000
    247      -1.8189      1.00000
    248      -1.7922      1.00000
    249      -1.7724      1.00000
    250      -1.7686      1.00000
    251      -1.7493      1.00000
    252      -1.7297      1.00000
    253      -1.6632      1.00000
    254      -1.6415      1.00000
    255      -1.6352      1.00000
    256      -1.6038      1.00000
    257      -1.5641      1.00000
    258      -1.5572      1.00000
    259      -1.4724      1.00000
    260      -1.4552      1.00000
    261      -1.4478      1.00000
    262      -1.4331      1.00000
    263      -1.4216      1.00000
    264      -1.4126      1.00000
    265      -1.3999      1.00000
    266      -1.3643      1.00000
    267      -1.3546      1.00000
    268      -1.2880      1.00000
    269      -1.2664      1.00000
    270      -1.2494      1.00000
    271      -1.2447      1.00000
    272      -1.2323      1.00000
    273      -1.2278      1.00000
    274      -1.1941      1.00000
    275      -1.1754      1.00000
    276      -1.1685      1.00000
    277      -1.1615      1.00000
    278      -1.1558      1.00000
    279      -1.1505      1.00000
    280      -1.1409      1.00000
    281      -1.1185      1.00000
    282      -1.1147      1.00000
    283      -1.0848      1.00000
    284      -1.0737      1.00000
    285      -1.0591      1.00000
    286      -1.0303      1.00000
    287      -1.0242      1.00000
    288      -1.0017      1.00000
    289      -0.9893      1.00000
    290      -0.9594      1.00000
    291      -0.9477      1.00000
    292      -0.9065      1.00000
    293      -0.8919      1.00000
    294      -0.8909      1.00000
    295      -0.8874      1.00000
    296      -0.8774      1.00000
    297      -0.8393      1.00000
    298      -0.7334      1.00000
    299      -0.7250      1.00000
    300      -0.6864      1.00000
    301      -0.6751      1.00000
    302      -0.6676      1.00000
    303      -0.6623      1.00000
    304      -0.6339      1.00000
    305      -0.6160      1.00000
    306      -0.5979      1.00000
    307      -0.5595      1.00000
    308      -0.5499      1.00000
    309      -0.5315      1.00000
    310      -0.5051      1.00000
    311      -0.4875      1.00000
    312      -0.4812      1.00000
    313      -0.4685      1.00000
    314      -0.4339      1.00000
    315      -0.4218      1.00000
    316      -0.4180      1.00000
    317      -0.3770      1.00000
    318      -0.3701      1.00000
    319      -0.3631      1.00000
    320      -0.3419      1.00000
    321      -0.3104      1.00000
    322      -0.2999      1.00000
    323      -0.2694      1.00000
    324      -0.2616      1.00000
    325      -0.2475      1.00000
    326      -0.2422      1.00000
    327      -0.2340      1.00000
    328      -0.2260      1.00001
    329      -0.2184      1.00002
    330      -0.1887      1.00063
    331      -0.1849      1.00090
    332      -0.1794      1.00147
    333      -0.1720      1.00272
    334      -0.1678      1.00377
    335      -0.1581      1.00748
    336      -0.1426      1.01815
    337      -0.0673      0.66922
    338      -0.0482      0.35248
    339      -0.0441      0.28837
    340      -0.0391      0.21565
    341       0.0071     -0.03496
    342       0.0111     -0.03299
    343       0.0211     -0.02475
    344       0.0258     -0.02040
    345       0.0312     -0.01581
    346       0.0364     -0.01190
    347       0.0592     -0.00243
    348       0.0602     -0.00224
    349       0.1763     -0.00000
    350       0.2183     -0.00000
    351       0.2225     -0.00000
    352       0.2474     -0.00000
    353       0.2501     -0.00000
    354       0.2763     -0.00000
    355       0.2811     -0.00000
    356       0.2920     -0.00000
    357       0.4814     -0.00000
    358       0.5982     -0.00000
    359       0.6122     -0.00000
    360       0.6191     -0.00000
    361       0.6226     -0.00000
    362       0.7154     -0.00000
    363       0.7575     -0.00000
    364       0.7977     -0.00000
    365       0.8129     -0.00000
    366       0.8776     -0.00000
    367       1.4274      0.00000
    368       1.5577      0.00000
    369       1.5628      0.00000
    370       1.6422      0.00000
    371       1.7226      0.00000
    372       1.8212      0.00000
    373       1.8750      0.00000
    374       1.9266      0.00000
    375       1.9305      0.00000
    376       2.0213      0.00000
    377       2.0920      0.00000
    378       2.2571      0.00000
    379       2.2621      0.00000
    380       2.4381      0.00000
    381       2.4462      0.00000
    382       2.8876      0.00000
    383       2.9139      0.00000
    384       2.9459      0.00000
    385       2.9769      0.00000
    386       3.1285      0.00000
    387       3.2109      0.00000
    388       3.4725      0.00000
    389       3.4757      0.00000
    390       3.5080      0.00000
    391       3.5249      0.00000
    392       3.9026      0.00000
    393       3.9430      0.00000
    394       3.9952      0.00000
    395       4.1155      0.00000
    396       4.1445      0.00000
    397       4.2345      0.00000
    398       4.2537      0.00000
    399       4.2882      0.00000
    400       4.3957      0.00000
    401       4.4195      0.00000
    402       4.8782      0.00000
    403       5.1849      0.00000
    404       5.2048      0.00000
    405       5.2077      0.00000
    406       5.3508      0.00000
    407       5.3689      0.00000
    408       5.4017      0.00000
    409       5.4876      0.00000
    410       5.5390      0.00000
    411       5.5886      0.00000
    412       5.6574      0.00000
    413       5.6908      0.00000
    414       5.7630      0.00000
    415       5.8220      0.00000
    416       5.8703      0.00000
    417       5.9052      0.00000
    418       5.9330      0.00000
    419       5.9935      0.00000
    420       6.0637      0.00000
    421       6.0832      0.00000
    422       6.1218      0.00000
    423       6.1365      0.00000
    424       6.1425      0.00000
    425       6.1622      0.00000
    426       6.2167      0.00000
    427       6.2280      0.00000
    428       6.2932      0.00000
    429       6.3696      0.00000
    430       6.4316      0.00000
    431       6.5045      0.00000
    432       6.6170      0.00000
    433       6.6511      0.00000
    434       6.7158      0.00000
    435       6.7980      0.00000
    436       6.8227      0.00000
    437       6.8968      0.00000
    438       6.9265      0.00000
    439       6.9443      0.00000
    440       6.9499      0.00000
    441       6.9875      0.00000
    442       7.0341      0.00000
    443       7.0535      0.00000
    444       7.1005      0.00000
    445       7.1180      0.00000
    446       7.1725      0.00000
    447       7.2121      0.00000
    448       8.3525      0.00000

 k-point     3 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.1845      1.00000
      2     -21.9389      1.00000
      3     -20.7797      1.00000
      4     -20.5746      1.00000
      5     -10.8484      1.00000
      6      -9.4182      1.00000
      7      -9.1946      1.00000
      8      -8.7346      1.00000
      9      -8.6198      1.00000
     10      -8.1245      1.00000
     11      -8.1223      1.00000
     12      -8.0570      1.00000
     13      -7.4319      1.00000
     14      -7.4110      1.00000
     15      -7.3381      1.00000
     16      -7.2369      1.00000
     17      -7.2331      1.00000
     18      -7.1812      1.00000
     19      -7.1058      1.00000
     20      -6.9414      1.00000
     21      -6.9053      1.00000
     22      -6.9005      1.00000
     23      -6.8879      1.00000
     24      -6.8869      1.00000
     25      -6.7177      1.00000
     26      -6.7167      1.00000
     27      -6.6622      1.00000
     28      -6.5608      1.00000
     29      -6.5599      1.00000
     30      -6.5235      1.00000
     31      -6.4945      1.00000
     32      -6.4932      1.00000
     33      -6.3931      1.00000
     34      -6.3903      1.00000
     35      -6.3584      1.00000
     36      -6.2792      1.00000
     37      -6.2773      1.00000
     38      -6.2692      1.00000
     39      -6.1736      1.00000
     40      -6.1622      1.00000
     41      -6.1584      1.00000
     42      -6.1332      1.00000
     43      -6.1297      1.00000
     44      -6.0293      1.00000
     45      -6.0227      1.00000
     46      -6.0097      1.00000
     47      -5.9751      1.00000
     48      -5.9217      1.00000
     49      -5.9152      1.00000
     50      -5.8524      1.00000
     51      -5.8468      1.00000
     52      -5.8267      1.00000
     53      -5.8188      1.00000
     54      -5.8108      1.00000
     55      -5.7986      1.00000
     56      -5.7916      1.00000
     57      -5.7755      1.00000
     58      -5.7624      1.00000
     59      -5.7595      1.00000
     60      -5.7536      1.00000
     61      -5.7438      1.00000
     62      -5.7402      1.00000
     63      -5.7358      1.00000
     64      -5.6724      1.00000
     65      -5.6601      1.00000
     66      -5.6307      1.00000
     67      -5.5882      1.00000
     68      -5.5835      1.00000
     69      -5.5205      1.00000
     70      -5.4926      1.00000
     71      -5.4865      1.00000
     72      -5.4153      1.00000
     73      -5.4075      1.00000
     74      -5.3988      1.00000
     75      -5.3949      1.00000
     76      -5.3318      1.00000
     77      -5.3287      1.00000
     78      -5.2094      1.00000
     79      -5.2082      1.00000
     80      -5.1001      1.00000
     81      -5.0933      1.00000
     82      -5.0333      1.00000
     83      -5.0289      1.00000
     84      -4.9868      1.00000
     85      -4.9810      1.00000
     86      -4.9777      1.00000
     87      -4.8843      1.00000
     88      -4.8828      1.00000
     89      -4.8640      1.00000
     90      -4.8569      1.00000
     91      -4.8170      1.00000
     92      -4.8130      1.00000
     93      -4.7956      1.00000
     94      -4.7849      1.00000
     95      -4.7631      1.00000
     96      -4.6961      1.00000
     97      -4.6911      1.00000
     98      -4.6505      1.00000
     99      -4.6360      1.00000
    100      -4.6255      1.00000
    101      -4.6064      1.00000
    102      -4.5872      1.00000
    103      -4.5759      1.00000
    104      -4.5580      1.00000
    105      -4.5486      1.00000
    106      -4.5375      1.00000
    107      -4.5161      1.00000
    108      -4.4933      1.00000
    109      -4.4300      1.00000
    110      -4.4283      1.00000
    111      -4.4046      1.00000
    112      -4.3928      1.00000
    113      -4.3740      1.00000
    114      -4.3638      1.00000
    115      -4.3109      1.00000
    116      -4.3100      1.00000
    117      -4.2892      1.00000
    118      -4.2313      1.00000
    119      -4.1769      1.00000
    120      -4.1719      1.00000
    121      -4.1541      1.00000
    122      -4.1292      1.00000
    123      -4.1249      1.00000
    124      -4.0684      1.00000
    125      -4.0512      1.00000
    126      -3.9971      1.00000
    127      -3.9807      1.00000
    128      -3.9692      1.00000
    129      -3.9673      1.00000
    130      -3.9317      1.00000
    131      -3.9273      1.00000
    132      -3.9055      1.00000
    133      -3.8726      1.00000
    134      -3.8588      1.00000
    135      -3.8550      1.00000
    136      -3.8494      1.00000
    137      -3.8327      1.00000
    138      -3.8104      1.00000
    139      -3.7943      1.00000
    140      -3.7812      1.00000
    141      -3.7667      1.00000
    142      -3.7502      1.00000
    143      -3.7391      1.00000
    144      -3.7258      1.00000
    145      -3.6970      1.00000
    146      -3.6774      1.00000
    147      -3.6351      1.00000
    148      -3.5755      1.00000
    149      -3.5674      1.00000
    150      -3.5610      1.00000
    151      -3.5549      1.00000
    152      -3.5469      1.00000
    153      -3.5410      1.00000
    154      -3.5200      1.00000
    155      -3.4863      1.00000
    156      -3.4716      1.00000
    157      -3.4558      1.00000
    158      -3.4381      1.00000
    159      -3.4313      1.00000
    160      -3.4137      1.00000
    161      -3.4078      1.00000
    162      -3.3889      1.00000
    163      -3.3660      1.00000
    164      -3.3498      1.00000
    165      -3.3434      1.00000
    166      -3.3423      1.00000
    167      -3.3225      1.00000
    168      -3.3094      1.00000
    169      -3.2966      1.00000
    170      -3.2857      1.00000
    171      -3.2659      1.00000
    172      -3.2326      1.00000
    173      -3.2259      1.00000
    174      -3.2134      1.00000
    175      -3.1969      1.00000
    176      -3.1873      1.00000
    177      -3.1836      1.00000
    178      -3.1708      1.00000
    179      -3.1656      1.00000
    180      -3.1476      1.00000
    181      -3.1409      1.00000
    182      -3.1253      1.00000
    183      -3.0840      1.00000
    184      -3.0667      1.00000
    185      -3.0586      1.00000
    186      -3.0427      1.00000
    187      -3.0294      1.00000
    188      -3.0262      1.00000
    189      -3.0076      1.00000
    190      -2.9994      1.00000
    191      -2.9913      1.00000
    192      -2.9856      1.00000
    193      -2.9789      1.00000
    194      -2.9763      1.00000
    195      -2.9617      1.00000
    196      -2.9508      1.00000
    197      -2.9475      1.00000
    198      -2.9297      1.00000
    199      -2.8853      1.00000
    200      -2.8770      1.00000
    201      -2.7912      1.00000
    202      -2.7811      1.00000
    203      -2.7677      1.00000
    204      -2.7105      1.00000
    205      -2.6977      1.00000
    206      -2.6926      1.00000
    207      -2.6781      1.00000
    208      -2.6720      1.00000
    209      -2.6253      1.00000
    210      -2.5947      1.00000
    211      -2.5726      1.00000
    212      -2.5695      1.00000
    213      -2.5611      1.00000
    214      -2.5153      1.00000
    215      -2.4701      1.00000
    216      -2.4082      1.00000
    217      -2.3940      1.00000
    218      -2.3895      1.00000
    219      -2.3852      1.00000
    220      -2.3785      1.00000
    221      -2.3417      1.00000
    222      -2.2402      1.00000
    223      -2.2374      1.00000
    224      -2.2307      1.00000
    225      -2.2268      1.00000
    226      -2.2211      1.00000
    227      -2.2185      1.00000
    228      -2.2136      1.00000
    229      -2.2088      1.00000
    230      -2.1887      1.00000
    231      -2.1817      1.00000
    232      -2.1658      1.00000
    233      -2.1492      1.00000
    234      -2.1201      1.00000
    235      -2.1154      1.00000
    236      -2.0979      1.00000
    237      -2.0912      1.00000
    238      -2.0275      1.00000
    239      -2.0230      1.00000
    240      -2.0080      1.00000
    241      -2.0051      1.00000
    242      -1.9633      1.00000
    243      -1.9505      1.00000
    244      -1.8960      1.00000
    245      -1.8627      1.00000
    246      -1.8436      1.00000
    247      -1.8127      1.00000
    248      -1.8061      1.00000
    249      -1.7750      1.00000
    250      -1.7551      1.00000
    251      -1.7468      1.00000
    252      -1.7356      1.00000
    253      -1.6622      1.00000
    254      -1.6523      1.00000
    255      -1.6309      1.00000
    256      -1.6218      1.00000
    257      -1.5613      1.00000
    258      -1.5571      1.00000
    259      -1.4701      1.00000
    260      -1.4614      1.00000
    261      -1.4528      1.00000
    262      -1.4335      1.00000
    263      -1.4181      1.00000
    264      -1.4137      1.00000
    265      -1.3913      1.00000
    266      -1.3635      1.00000
    267      -1.3556      1.00000
    268      -1.2814      1.00000
    269      -1.2682      1.00000
    270      -1.2454      1.00000
    271      -1.2424      1.00000
    272      -1.2293      1.00000
    273      -1.2253      1.00000
    274      -1.1935      1.00000
    275      -1.1899      1.00000
    276      -1.1697      1.00000
    277      -1.1622      1.00000
    278      -1.1584      1.00000
    279      -1.1492      1.00000
    280      -1.1453      1.00000
    281      -1.1186      1.00000
    282      -1.1143      1.00000
    283      -1.0900      1.00000
    284      -1.0844      1.00000
    285      -1.0549      1.00000
    286      -1.0367      1.00000
    287      -1.0293      1.00000
    288      -0.9968      1.00000
    289      -0.9823      1.00000
    290      -0.9562      1.00000
    291      -0.9485      1.00000
    292      -0.9056      1.00000
    293      -0.8944      1.00000
    294      -0.8897      1.00000
    295      -0.8838      1.00000
    296      -0.8741      1.00000
    297      -0.8560      1.00000
    298      -0.7373      1.00000
    299      -0.7243      1.00000
    300      -0.6882      1.00000
    301      -0.6772      1.00000
    302      -0.6671      1.00000
    303      -0.6533      1.00000
    304      -0.6263      1.00000
    305      -0.6179      1.00000
    306      -0.5963      1.00000
    307      -0.5629      1.00000
    308      -0.5521      1.00000
    309      -0.5321      1.00000
    310      -0.4933      1.00000
    311      -0.4876      1.00000
    312      -0.4751      1.00000
    313      -0.4687      1.00000
    314      -0.4351      1.00000
    315      -0.4194      1.00000
    316      -0.4145      1.00000
    317      -0.3801      1.00000
    318      -0.3675      1.00000
    319      -0.3640      1.00000
    320      -0.3416      1.00000
    321      -0.3067      1.00000
    322      -0.3022      1.00000
    323      -0.2716      1.00000
    324      -0.2662      1.00000
    325      -0.2444      1.00000
    326      -0.2425      1.00000
    327      -0.2336      1.00000
    328      -0.2229      1.00001
    329      -0.2193      1.00002
    330      -0.1906      1.00052
    331      -0.1829      1.00108
    332      -0.1786      1.00157
    333      -0.1753      1.00209
    334      -0.1600      1.00658
    335      -0.1526      1.01056
    336      -0.1383      1.02200
    337      -0.0662      0.65077
    338      -0.0484      0.35495
    339      -0.0417      0.25310
    340      -0.0368      0.18628
    341       0.0080     -0.03465
    342       0.0097     -0.03385
    343       0.0198     -0.02597
    344       0.0248     -0.02134
    345       0.0272     -0.01917
    346       0.0386     -0.01043
    347       0.0591     -0.00245
    348       0.0608     -0.00213
    349       0.1891     -0.00000
    350       0.1985     -0.00000
    351       0.2200     -0.00000
    352       0.2477     -0.00000
    353       0.2523     -0.00000
    354       0.2773     -0.00000
    355       0.2872     -0.00000
    356       0.2924     -0.00000
    357       0.4767     -0.00000
    358       0.5992     -0.00000
    359       0.6064     -0.00000
    360       0.6185     -0.00000
    361       0.6225     -0.00000
    362       0.7323     -0.00000
    363       0.7509     -0.00000
    364       0.8015     -0.00000
    365       0.8171     -0.00000
    366       0.8743     -0.00000
    367       1.4263      0.00000
    368       1.5574      0.00000
    369       1.5594      0.00000
    370       1.6361      0.00000
    371       1.7251      0.00000
    372       1.8344      0.00000
    373       1.8627      0.00000
    374       1.9272      0.00000
    375       1.9277      0.00000
    376       2.0383      0.00000
    377       2.0946      0.00000
    378       2.2516      0.00000
    379       2.2594      0.00000
    380       2.4328      0.00000
    381       2.4417      0.00000
    382       2.8920      0.00000
    383       2.9130      0.00000
    384       2.9404      0.00000
    385       2.9721      0.00000
    386       3.1176      0.00000
    387       3.2127      0.00000
    388       3.4718      0.00000
    389       3.4760      0.00000
    390       3.4954      0.00000
    391       3.5237      0.00000
    392       3.9133      0.00000
    393       3.9396      0.00000
    394       4.0063      0.00000
    395       4.1182      0.00000
    396       4.1442      0.00000
    397       4.2228      0.00000
    398       4.2571      0.00000
    399       4.2749      0.00000
    400       4.4058      0.00000
    401       4.4183      0.00000
    402       4.9104      0.00000
    403       5.2013      0.00000
    404       5.2075      0.00000
    405       5.2815      0.00000
    406       5.3289      0.00000
    407       5.3661      0.00000
    408       5.4176      0.00000
    409       5.4492      0.00000
    410       5.5385      0.00000
    411       5.6018      0.00000
    412       5.6214      0.00000
    413       5.6532      0.00000
    414       5.6908      0.00000
    415       5.8546      0.00000
    416       5.8661      0.00000
    417       5.8937      0.00000
    418       5.9305      0.00000
    419       5.9701      0.00000
    420       6.0661      0.00000
    421       6.0830      0.00000
    422       6.1079      0.00000
    423       6.1379      0.00000
    424       6.1452      0.00000
    425       6.1566      0.00000
    426       6.1985      0.00000
    427       6.2559      0.00000
    428       6.3202      0.00000
    429       6.3697      0.00000
    430       6.4271      0.00000
    431       6.5355      0.00000
    432       6.6076      0.00000
    433       6.6376      0.00000
    434       6.7375      0.00000
    435       6.7816      0.00000
    436       6.8582      0.00000
    437       6.8966      0.00000
    438       6.9248      0.00000
    439       6.9396      0.00000
    440       6.9580      0.00000
    441       6.9894      0.00000
    442       7.0184      0.00000
    443       7.0511      0.00000
    444       7.0988      0.00000
    445       7.1362      0.00000
    446       7.1617      0.00000
    447       7.3221      0.00000
    448       8.4249      0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.1845      1.00000
      2     -21.9389      1.00000
      3     -20.7797      1.00000
      4     -20.5746      1.00000
      5     -10.8484      1.00000
      6      -9.4185      1.00000
      7      -9.1945      1.00000
      8      -8.7353      1.00000
      9      -8.6184      1.00000
     10      -8.1245      1.00000
     11      -8.1234      1.00000
     12      -8.0566      1.00000
     13      -7.4401      1.00000
     14      -7.4011      1.00000
     15      -7.3389      1.00000
     16      -7.2370      1.00000
     17      -7.2328      1.00000
     18      -7.1797      1.00000
     19      -7.1051      1.00000
     20      -6.9398      1.00000
     21      -6.9054      1.00000
     22      -6.8984      1.00000
     23      -6.8932      1.00000
     24      -6.8905      1.00000
     25      -6.7188      1.00000
     26      -6.7169      1.00000
     27      -6.6620      1.00000
     28      -6.5615      1.00000
     29      -6.5593      1.00000
     30      -6.5223      1.00000
     31      -6.4939      1.00000
     32      -6.4928      1.00000
     33      -6.3933      1.00000
     34      -6.3911      1.00000
     35      -6.3582      1.00000
     36      -6.2812      1.00000
     37      -6.2786      1.00000
     38      -6.2687      1.00000
     39      -6.1696      1.00000
     40      -6.1629      1.00000
     41      -6.1603      1.00000
     42      -6.1340      1.00000
     43      -6.1291      1.00000
     44      -6.0258      1.00000
     45      -6.0231      1.00000
     46      -6.0062      1.00000
     47      -5.9680      1.00000
     48      -5.9270      1.00000
     49      -5.9141      1.00000
     50      -5.8505      1.00000
     51      -5.8460      1.00000
     52      -5.8330      1.00000
     53      -5.8188      1.00000
     54      -5.8115      1.00000
     55      -5.7975      1.00000
     56      -5.7823      1.00000
     57      -5.7721      1.00000
     58      -5.7640      1.00000
     59      -5.7591      1.00000
     60      -5.7530      1.00000
     61      -5.7461      1.00000
     62      -5.7406      1.00000
     63      -5.7373      1.00000
     64      -5.6919      1.00000
     65      -5.6621      1.00000
     66      -5.6182      1.00000
     67      -5.5892      1.00000
     68      -5.5818      1.00000
     69      -5.5210      1.00000
     70      -5.4939      1.00000
     71      -5.4886      1.00000
     72      -5.4133      1.00000
     73      -5.4100      1.00000
     74      -5.3986      1.00000
     75      -5.3920      1.00000
     76      -5.3311      1.00000
     77      -5.3290      1.00000
     78      -5.2098      1.00000
     79      -5.2066      1.00000
     80      -5.0995      1.00000
     81      -5.0915      1.00000
     82      -5.0381      1.00000
     83      -5.0335      1.00000
     84      -4.9915      1.00000
     85      -4.9800      1.00000
     86      -4.9708      1.00000
     87      -4.8868      1.00000
     88      -4.8818      1.00000
     89      -4.8641      1.00000
     90      -4.8616      1.00000
     91      -4.8179      1.00000
     92      -4.8166      1.00000
     93      -4.7934      1.00000
     94      -4.7854      1.00000
     95      -4.7528      1.00000
     96      -4.7021      1.00000
     97      -4.6928      1.00000
     98      -4.6556      1.00000
     99      -4.6396      1.00000
    100      -4.6295      1.00000
    101      -4.5885      1.00000
    102      -4.5802      1.00000
    103      -4.5770      1.00000
    104      -4.5634      1.00000
    105      -4.5494      1.00000
    106      -4.5297      1.00000
    107      -4.5100      1.00000
    108      -4.4892      1.00000
    109      -4.4345      1.00000
    110      -4.4263      1.00000
    111      -4.4096      1.00000
    112      -4.3936      1.00000
    113      -4.3737      1.00000
    114      -4.3566      1.00000
    115      -4.3203      1.00000
    116      -4.3076      1.00000
    117      -4.2861      1.00000
    118      -4.2385      1.00000
    119      -4.1766      1.00000
    120      -4.1730      1.00000
    121      -4.1491      1.00000
    122      -4.1319      1.00000
    123      -4.1196      1.00000
    124      -4.0742      1.00000
    125      -4.0583      1.00000
    126      -3.9992      1.00000
    127      -3.9754      1.00000
    128      -3.9692      1.00000
    129      -3.9623      1.00000
    130      -3.9410      1.00000
    131      -3.9303      1.00000
    132      -3.8986      1.00000
    133      -3.8760      1.00000
    134      -3.8669      1.00000
    135      -3.8584      1.00000
    136      -3.8422      1.00000
    137      -3.8327      1.00000
    138      -3.8024      1.00000
    139      -3.7878      1.00000
    140      -3.7794      1.00000
    141      -3.7696      1.00000
    142      -3.7489      1.00000
    143      -3.7370      1.00000
    144      -3.7294      1.00000
    145      -3.6982      1.00000
    146      -3.6891      1.00000
    147      -3.6480      1.00000
    148      -3.5820      1.00000
    149      -3.5655      1.00000
    150      -3.5590      1.00000
    151      -3.5545      1.00000
    152      -3.5458      1.00000
    153      -3.5405      1.00000
    154      -3.5209      1.00000
    155      -3.4826      1.00000
    156      -3.4719      1.00000
    157      -3.4560      1.00000
    158      -3.4371      1.00000
    159      -3.4323      1.00000
    160      -3.4177      1.00000
    161      -3.4076      1.00000
    162      -3.3821      1.00000
    163      -3.3642      1.00000
    164      -3.3536      1.00000
    165      -3.3441      1.00000
    166      -3.3419      1.00000
    167      -3.3293      1.00000
    168      -3.3090      1.00000
    169      -3.2979      1.00000
    170      -3.2855      1.00000
    171      -3.2597      1.00000
    172      -3.2312      1.00000
    173      -3.2204      1.00000
    174      -3.2137      1.00000
    175      -3.2020      1.00000
    176      -3.1936      1.00000
    177      -3.1807      1.00000
    178      -3.1701      1.00000
    179      -3.1584      1.00000
    180      -3.1490      1.00000
    181      -3.1407      1.00000
    182      -3.1136      1.00000
    183      -3.0841      1.00000
    184      -3.0682      1.00000
    185      -3.0618      1.00000
    186      -3.0424      1.00000
    187      -3.0294      1.00000
    188      -3.0253      1.00000
    189      -3.0130      1.00000
    190      -3.0015      1.00000
    191      -2.9895      1.00000
    192      -2.9883      1.00000
    193      -2.9772      1.00000
    194      -2.9676      1.00000
    195      -2.9615      1.00000
    196      -2.9533      1.00000
    197      -2.9460      1.00000
    198      -2.9262      1.00000
    199      -2.8838      1.00000
    200      -2.8557      1.00000
    201      -2.7973      1.00000
    202      -2.7829      1.00000
    203      -2.7649      1.00000
    204      -2.7015      1.00000
    205      -2.6981      1.00000
    206      -2.6908      1.00000
    207      -2.6793      1.00000
    208      -2.6694      1.00000
    209      -2.6280      1.00000
    210      -2.5907      1.00000
    211      -2.5780      1.00000
    212      -2.5725      1.00000
    213      -2.5613      1.00000
    214      -2.5201      1.00000
    215      -2.4962      1.00000
    216      -2.4071      1.00000
    217      -2.4006      1.00000
    218      -2.3958      1.00000
    219      -2.3910      1.00000
    220      -2.3538      1.00000
    221      -2.3394      1.00000
    222      -2.2420      1.00000
    223      -2.2367      1.00000
    224      -2.2296      1.00000
    225      -2.2266      1.00000
    226      -2.2209      1.00000
    227      -2.2155      1.00000
    228      -2.2103      1.00000
    229      -2.2079      1.00000
    230      -2.1941      1.00000
    231      -2.1761      1.00000
    232      -2.1602      1.00000
    233      -2.1504      1.00000
    234      -2.1231      1.00000
    235      -2.1156      1.00000
    236      -2.0988      1.00000
    237      -2.0938      1.00000
    238      -2.0312      1.00000
    239      -2.0252      1.00000
    240      -2.0005      1.00000
    241      -1.9887      1.00000
    242      -1.9654      1.00000
    243      -1.9480      1.00000
    244      -1.9261      1.00000
    245      -1.8584      1.00000
    246      -1.8417      1.00000
    247      -1.8077      1.00000
    248      -1.8027      1.00000
    249      -1.7742      1.00000
    250      -1.7576      1.00000
    251      -1.7519      1.00000
    252      -1.7431      1.00000
    253      -1.6620      1.00000
    254      -1.6510      1.00000
    255      -1.6274      1.00000
    256      -1.6190      1.00000
    257      -1.5612      1.00000
    258      -1.5565      1.00000
    259      -1.4762      1.00000
    260      -1.4568      1.00000
    261      -1.4524      1.00000
    262      -1.4309      1.00000
    263      -1.4249      1.00000
    264      -1.4108      1.00000
    265      -1.3984      1.00000
    266      -1.3657      1.00000
    267      -1.3424      1.00000
    268      -1.2813      1.00000
    269      -1.2621      1.00000
    270      -1.2498      1.00000
    271      -1.2442      1.00000
    272      -1.2387      1.00000
    273      -1.2240      1.00000
    274      -1.1900      1.00000
    275      -1.1862      1.00000
    276      -1.1674      1.00000
    277      -1.1600      1.00000
    278      -1.1563      1.00000
    279      -1.1453      1.00000
    280      -1.1409      1.00000
    281      -1.1168      1.00000
    282      -1.1143      1.00000
    283      -1.0881      1.00000
    284      -1.0838      1.00000
    285      -1.0480      1.00000
    286      -1.0449      1.00000
    287      -1.0262      1.00000
    288      -1.0072      1.00000
    289      -0.9908      1.00000
    290      -0.9556      1.00000
    291      -0.9524      1.00000
    292      -0.9016      1.00000
    293      -0.8926      1.00000
    294      -0.8901      1.00000
    295      -0.8854      1.00000
    296      -0.8699      1.00000
    297      -0.8489      1.00000
    298      -0.7291      1.00000
    299      -0.7185      1.00000
    300      -0.7109      1.00000
    301      -0.6796      1.00000
    302      -0.6692      1.00000
    303      -0.6572      1.00000
    304      -0.6219      1.00000
    305      -0.6149      1.00000
    306      -0.6006      1.00000
    307      -0.5619      1.00000
    308      -0.5497      1.00000
    309      -0.5289      1.00000
    310      -0.4935      1.00000
    311      -0.4880      1.00000
    312      -0.4821      1.00000
    313      -0.4665      1.00000
    314      -0.4337      1.00000
    315      -0.4227      1.00000
    316      -0.4214      1.00000
    317      -0.3783      1.00000
    318      -0.3673      1.00000
    319      -0.3656      1.00000
    320      -0.3408      1.00000
    321      -0.3122      1.00000
    322      -0.2975      1.00000
    323      -0.2691      1.00000
    324      -0.2616      1.00000
    325      -0.2499      1.00000
    326      -0.2443      1.00000
    327      -0.2307      1.00001
    328      -0.2268      1.00001
    329      -0.2208      1.00002
    330      -0.1909      1.00051
    331      -0.1834      1.00103
    332      -0.1776      1.00171
    333      -0.1740      1.00232
    334      -0.1708      1.00300
    335      -0.1496      1.01258
    336      -0.1406      1.01985
    337      -0.0654      0.63882
    338      -0.0498      0.37870
    339      -0.0411      0.24423
    340      -0.0359      0.17468
    341       0.0095     -0.03396
    342       0.0176     -0.02789
    343       0.0241     -0.02196
    344       0.0263     -0.01992
    345       0.0297     -0.01703
    346       0.0325     -0.01474
    347       0.0597     -0.00233
    348       0.0609     -0.00211
    349       0.1998     -0.00000
    350       0.2128     -0.00000
    351       0.2205     -0.00000
    352       0.2410     -0.00000
    353       0.2448     -0.00000
    354       0.2781     -0.00000
    355       0.2832     -0.00000
    356       0.2929     -0.00000
    357       0.4712     -0.00000
    358       0.5992     -0.00000
    359       0.6094     -0.00000
    360       0.6205     -0.00000
    361       0.6216     -0.00000
    362       0.7342     -0.00000
    363       0.7473     -0.00000
    364       0.8047     -0.00000
    365       0.8076     -0.00000
    366       0.8690     -0.00000
    367       1.4274      0.00000
    368       1.5577      0.00000
    369       1.5638      0.00000
    370       1.6254      0.00000
    371       1.7359      0.00000
    372       1.8383      0.00000
    373       1.8613      0.00000
    374       1.9257      0.00000
    375       1.9295      0.00000
    376       2.0358      0.00000
    377       2.0941      0.00000
    378       2.2503      0.00000
    379       2.2591      0.00000
    380       2.4347      0.00000
    381       2.4414      0.00000
    382       2.8973      0.00000
    383       2.9249      0.00000
    384       2.9424      0.00000
    385       2.9605      0.00000
    386       3.1123      0.00000
    387       3.2308      0.00000
    388       3.4732      0.00000
    389       3.4758      0.00000
    390       3.4884      0.00000
    391       3.5307      0.00000
    392       3.9286      0.00000
    393       3.9517      0.00000
    394       3.9756      0.00000
    395       4.0987      0.00000
    396       4.1569      0.00000
    397       4.2264      0.00000
    398       4.2427      0.00000
    399       4.2649      0.00000
    400       4.4066      0.00000
    401       4.4176      0.00000
    402       4.9058      0.00000
    403       5.1908      0.00000
    404       5.2058      0.00000
    405       5.2480      0.00000
    406       5.2959      0.00000
    407       5.3902      0.00000
    408       5.4308      0.00000
    409       5.5154      0.00000
    410       5.5477      0.00000
    411       5.5723      0.00000
    412       5.6416      0.00000
    413       5.6618      0.00000
    414       5.7150      0.00000
    415       5.8435      0.00000
    416       5.8818      0.00000
    417       5.9089      0.00000
    418       5.9389      0.00000
    419       5.9804      0.00000
    420       6.0400      0.00000
    421       6.0926      0.00000
    422       6.1119      0.00000
    423       6.1347      0.00000
    424       6.1415      0.00000
    425       6.1555      0.00000
    426       6.1804      0.00000
    427       6.2392      0.00000
    428       6.2773      0.00000
    429       6.3420      0.00000
    430       6.4328      0.00000
    431       6.5113      0.00000
    432       6.5834      0.00000
    433       6.6945      0.00000
    434       6.7546      0.00000
    435       6.7847      0.00000
    436       6.8407      0.00000
    437       6.8751      0.00000
    438       6.9158      0.00000
    439       6.9224      0.00000
    440       6.9456      0.00000
    441       6.9699      0.00000
    442       7.0162      0.00000
    443       7.0728      0.00000
    444       7.0829      0.00000
    445       7.1031      0.00000
    446       7.2063      0.00000
    447       7.2854      0.00000
    448       8.4991      0.00000

 k-point     5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.1845      1.00000
      2     -21.9389      1.00000
      3     -20.7798      1.00000
      4     -20.5747      1.00000
      5     -10.8484      1.00000
      6      -9.2033      1.00000
      7      -8.9546      1.00000
      8      -8.9482      1.00000
      9      -8.9410      1.00000
     10      -8.6191      1.00000
     11      -7.6209      1.00000
     12      -7.6113      1.00000
     13      -7.6067      1.00000
     14      -7.4153      1.00000
     15      -7.3384      1.00000
     16      -7.2568      1.00000
     17      -7.2502      1.00000
     18      -7.2487      1.00000
     19      -7.1772      1.00000
     20      -6.7901      1.00000
     21      -6.7882      1.00000
     22      -6.7812      1.00000
     23      -6.7709      1.00000
     24      -6.7669      1.00000
     25      -6.7646      1.00000
     26      -6.5138      1.00000
     27      -6.4995      1.00000
     28      -6.4893      1.00000
     29      -6.4789      1.00000
     30      -6.4769      1.00000
     31      -6.4697      1.00000
     32      -6.4211      1.00000
     33      -6.4192      1.00000
     34      -6.4147      1.00000
     35      -6.4109      1.00000
     36      -6.4081      1.00000
     37      -6.4057      1.00000
     38      -6.2864      1.00000
     39      -6.2774      1.00000
     40      -6.2696      1.00000
     41      -6.2661      1.00000
     42      -6.2596      1.00000
     43      -6.2542      1.00000
     44      -6.2179      1.00000
     45      -6.2122      1.00000
     46      -6.2070      1.00000
     47      -5.9740      1.00000
     48      -5.9725      1.00000
     49      -5.9699      1.00000
     50      -5.9653      1.00000
     51      -5.9642      1.00000
     52      -5.9618      1.00000
     53      -5.8551      1.00000
     54      -5.8424      1.00000
     55      -5.8354      1.00000
     56      -5.8201      1.00000
     57      -5.7820      1.00000
     58      -5.7743      1.00000
     59      -5.7714      1.00000
     60      -5.7675      1.00000
     61      -5.7628      1.00000
     62      -5.6628      1.00000
     63      -5.4911      1.00000
     64      -5.4886      1.00000
     65      -5.4751      1.00000
     66      -5.4717      1.00000
     67      -5.4684      1.00000
     68      -5.4655      1.00000
     69      -5.4618      1.00000
     70      -5.4552      1.00000
     71      -5.4497      1.00000
     72      -5.4306      1.00000
     73      -5.4247      1.00000
     74      -5.4202      1.00000
     75      -5.3371      1.00000
     76      -5.3339      1.00000
     77      -5.3252      1.00000
     78      -5.3213      1.00000
     79      -5.3183      1.00000
     80      -5.3174      1.00000
     81      -5.2111      1.00000
     82      -5.2006      1.00000
     83      -5.1919      1.00000
     84      -4.9942      1.00000
     85      -4.9878      1.00000
     86      -4.9823      1.00000
     87      -4.8841      1.00000
     88      -4.8599      1.00000
     89      -4.8568      1.00000
     90      -4.8549      1.00000
     91      -4.8498      1.00000
     92      -4.8452      1.00000
     93      -4.8376      1.00000
     94      -4.8254      1.00000
     95      -4.8227      1.00000
     96      -4.8200      1.00000
     97      -4.8111      1.00000
     98      -4.7054      1.00000
     99      -4.7042      1.00000
    100      -4.7019      1.00000
    101      -4.6370      1.00000
    102      -4.6229      1.00000
    103      -4.5852      1.00000
    104      -4.5299      1.00000
    105      -4.5109      1.00000
    106      -4.5058      1.00000
    107      -4.5009      1.00000
    108      -4.4930      1.00000
    109      -4.4884      1.00000
    110      -4.4593      1.00000
    111      -4.3699      1.00000
    112      -4.3562      1.00000
    113      -4.3506      1.00000
    114      -4.3102      1.00000
    115      -4.2446      1.00000
    116      -4.2367      1.00000
    117      -4.1998      1.00000
    118      -4.1448      1.00000
    119      -4.1423      1.00000
    120      -4.1338      1.00000
    121      -4.1268      1.00000
    122      -4.1191      1.00000
    123      -4.1161      1.00000
    124      -4.1105      1.00000
    125      -4.1098      1.00000
    126      -4.1055      1.00000
    127      -4.1021      1.00000
    128      -4.0921      1.00000
    129      -4.0771      1.00000
    130      -3.9433      1.00000
    131      -3.8523      1.00000
    132      -3.8325      1.00000
    133      -3.8243      1.00000
    134      -3.8146      1.00000
    135      -3.8010      1.00000
    136      -3.7948      1.00000
    137      -3.7918      1.00000
    138      -3.7878      1.00000
    139      -3.7421      1.00000
    140      -3.7383      1.00000
    141      -3.7143      1.00000
    142      -3.6659      1.00000
    143      -3.6579      1.00000
    144      -3.6503      1.00000
    145      -3.6482      1.00000
    146      -3.6402      1.00000
    147      -3.6320      1.00000
    148      -3.5860      1.00000
    149      -3.5683      1.00000
    150      -3.5534      1.00000
    151      -3.5502      1.00000
    152      -3.5462      1.00000
    153      -3.5424      1.00000
    154      -3.5370      1.00000
    155      -3.5171      1.00000
    156      -3.5063      1.00000
    157      -3.4955      1.00000
    158      -3.4848      1.00000
    159      -3.4765      1.00000
    160      -3.4700      1.00000
    161      -3.4564      1.00000
    162      -3.4295      1.00000
    163      -3.4153      1.00000
    164      -3.4003      1.00000
    165      -3.3867      1.00000
    166      -3.3460      1.00000
    167      -3.3411      1.00000
    168      -3.3155      1.00000
    169      -3.2792      1.00000
    170      -3.2736      1.00000
    171      -3.2681      1.00000
    172      -3.2616      1.00000
    173      -3.2568      1.00000
    174      -3.2499      1.00000
    175      -3.2483      1.00000
    176      -3.2431      1.00000
    177      -3.2336      1.00000
    178      -3.2081      1.00000
    179      -3.2001      1.00000
    180      -3.1986      1.00000
    181      -3.1782      1.00000
    182      -3.1683      1.00000
    183      -3.1542      1.00000
    184      -3.1352      1.00000
    185      -3.1198      1.00000
    186      -3.1121      1.00000
    187      -3.0987      1.00000
    188      -3.0807      1.00000
    189      -3.0784      1.00000
    190      -3.0511      1.00000
    191      -3.0143      1.00000
    192      -2.9940      1.00000
    193      -2.9390      1.00000
    194      -2.9357      1.00000
    195      -2.9309      1.00000
    196      -2.9255      1.00000
    197      -2.8941      1.00000
    198      -2.8328      1.00000
    199      -2.8223      1.00000
    200      -2.8143      1.00000
    201      -2.8091      1.00000
    202      -2.8037      1.00000
    203      -2.7778      1.00000
    204      -2.7484      1.00000
    205      -2.7458      1.00000
    206      -2.6740      1.00000
    207      -2.6583      1.00000
    208      -2.6351      1.00000
    209      -2.6277      1.00000
    210      -2.5519      1.00000
    211      -2.5268      1.00000
    212      -2.5159      1.00000
    213      -2.5067      1.00000
    214      -2.2700      1.00000
    215      -2.2676      1.00000
    216      -2.2553      1.00000
    217      -2.1909      1.00000
    218      -2.1836      1.00000
    219      -2.1800      1.00000
    220      -2.1766      1.00000
    221      -2.1715      1.00000
    222      -2.1680      1.00000
    223      -2.1458      1.00000
    224      -2.1372      1.00000
    225      -2.1290      1.00000
    226      -2.0978      1.00000
    227      -2.0842      1.00000
    228      -2.0730      1.00000
    229      -2.0641      1.00000
    230      -2.0388      1.00000
    231      -2.0368      1.00000
    232      -2.0245      1.00000
    233      -2.0219      1.00000
    234      -2.0173      1.00000
    235      -2.0128      1.00000
    236      -1.9891      1.00000
    237      -1.9789      1.00000
    238      -1.9754      1.00000
    239      -1.9179      1.00000
    240      -1.9075      1.00000
    241      -1.8992      1.00000
    242      -1.8900      1.00000
    243      -1.8804      1.00000
    244      -1.8790      1.00000
    245      -1.8690      1.00000
    246      -1.8366      1.00000
    247      -1.7843      1.00000
    248      -1.7626      1.00000
    249      -1.7591      1.00000
    250      -1.7532      1.00000
    251      -1.7469      1.00000
    252      -1.7303      1.00000
    253      -1.7246      1.00000
    254      -1.7211      1.00000
    255      -1.7108      1.00000
    256      -1.6982      1.00000
    257      -1.6732      1.00000
    258      -1.6606      1.00000
    259      -1.6557      1.00000
    260      -1.6416      1.00000
    261      -1.6177      1.00000
    262      -1.4355      1.00000
    263      -1.4044      1.00000
    264      -1.3580      1.00000
    265      -1.3190      1.00000
    266      -1.3072      1.00000
    267      -1.2983      1.00000
    268      -1.2600      1.00000
    269      -1.2542      1.00000
    270      -1.2487      1.00000
    271      -1.2449      1.00000
    272      -1.2310      1.00000
    273      -1.2230      1.00000
    274      -1.1496      1.00000
    275      -1.1435      1.00000
    276      -1.1226      1.00000
    277      -1.0493      1.00000
    278      -1.0417      1.00000
    279      -1.0380      1.00000
    280      -1.0354      1.00000
    281      -1.0320      1.00000
    282      -1.0267      1.00000
    283      -1.0165      1.00000
    284      -0.9973      1.00000
    285      -0.9794      1.00000
    286      -0.9223      1.00000
    287      -0.9043      1.00000
    288      -0.8869      1.00000
    289      -0.8821      1.00000
    290      -0.8788      1.00000
    291      -0.8765      1.00000
    292      -0.8686      1.00000
    293      -0.8664      1.00000
    294      -0.8624      1.00000
    295      -0.8539      1.00000
    296      -0.8463      1.00000
    297      -0.8366      1.00000
    298      -0.8321      1.00000
    299      -0.8248      1.00000
    300      -0.8170      1.00000
    301      -0.7762      1.00000
    302      -0.7416      1.00000
    303      -0.7006      1.00000
    304      -0.6702      1.00000
    305      -0.5856      1.00000
    306      -0.5809      1.00000
    307      -0.5754      1.00000
    308      -0.5680      1.00000
    309      -0.5617      1.00000
    310      -0.5484      1.00000
    311      -0.4685      1.00000
    312      -0.4644      1.00000
    313      -0.4601      1.00000
    314      -0.3949      1.00000
    315      -0.3899      1.00000
    316      -0.3874      1.00000
    317      -0.3849      1.00000
    318      -0.3731      1.00000
    319      -0.3669      1.00000
    320      -0.3541      1.00000
    321      -0.3518      1.00000
    322      -0.3358      1.00000
    323      -0.2995      1.00000
    324      -0.2900      1.00000
    325      -0.2867      1.00000
    326      -0.2819      1.00000
    327      -0.2794      1.00000
    328      -0.2680      1.00000
    329      -0.2471      1.00000
    330      -0.2416      1.00000
    331      -0.2363      1.00000
    332      -0.2291      1.00001
    333      -0.2241      1.00001
    334      -0.2227      1.00001
    335      -0.2212      1.00002
    336      -0.2175      1.00003
    337      -0.2102      1.00007
    338      -0.2039      1.00013
    339      -0.1967      1.00029
    340      -0.1843      1.00095
    341      -0.1782      1.00162
    342      -0.1606      1.00633
    343      -0.1148      1.03463
    344       0.0536     -0.00377
    345       0.0572     -0.00286
    346       0.0614     -0.00203
    347       0.0643     -0.00159
    348       0.0700     -0.00096
    349       0.0802     -0.00036
    350       0.1078     -0.00002
    351       0.1148     -0.00001
    352       0.1195     -0.00000
    353       0.3888     -0.00000
    354       0.3931     -0.00000
    355       0.4058     -0.00000
    356       0.4090     -0.00000
    357       0.4116     -0.00000
    358       0.4165     -0.00000
    359       0.5997     -0.00000
    360       0.6214     -0.00000
    361       0.6270     -0.00000
    362       0.6346     -0.00000
    363       0.6381     -0.00000
    364       0.6432     -0.00000
    365       0.6441     -0.00000
    366       0.7427     -0.00000
    367       0.7746     -0.00000
    368       0.7934     -0.00000
    369       1.1561     -0.00000
    370       1.1710     -0.00000
    371       1.2650     -0.00000
    372       1.6486      0.00000
    373       1.6706      0.00000
    374       1.6771      0.00000
    375       1.6817      0.00000
    376       1.7263      0.00000
    377       1.7723      0.00000
    378       2.6802      0.00000
    379       2.7013      0.00000
    380       2.7543      0.00000
    381       2.8309      0.00000
    382       2.8697      0.00000
    383       2.9350      0.00000
    384       3.2433      0.00000
    385       3.2467      0.00000
    386       3.2539      0.00000
    387       3.7130      0.00000
    388       3.7240      0.00000
    389       3.7298      0.00000
    390       3.8860      0.00000
    391       3.9394      0.00000
    392       3.9558      0.00000
    393       3.9639      0.00000
    394       3.9859      0.00000
    395       4.0329      0.00000
    396       4.1148      0.00000
    397       4.1827      0.00000
    398       4.1970      0.00000
    399       4.2129      0.00000
    400       4.5919      0.00000
    401       4.5967      0.00000
    402       4.6110      0.00000
    403       4.8452      0.00000
    404       4.8925      0.00000
    405       4.8989      0.00000
    406       5.0299      0.00000
    407       5.1332      0.00000
    408       5.2930      0.00000
    409       5.3510      0.00000
    410       5.3759      0.00000
    411       5.4981      0.00000
    412       5.5914      0.00000
    413       5.6487      0.00000
    414       5.7878      0.00000
    415       5.8085      0.00000
    416       5.9134      0.00000
    417       6.0056      0.00000
    418       6.0183      0.00000
    419       6.0511      0.00000
    420       6.1160      0.00000
    421       6.1334      0.00000
    422       6.1642      0.00000
    423       6.1760      0.00000
    424       6.2080      0.00000
    425       6.2587      0.00000
    426       6.3200      0.00000
    427       6.4461      0.00000
    428       6.4620      0.00000
    429       6.5239      0.00000
    430       6.5511      0.00000
    431       6.5668      0.00000
    432       6.5903      0.00000
    433       6.6127      0.00000
    434       6.6366      0.00000
    435       6.6858      0.00000
    436       6.7742      0.00000
    437       6.7974      0.00000
    438       6.8078      0.00000
    439       7.0518      0.00000
    440       7.0901      0.00000
    441       7.1453      0.00000
    442       7.1805      0.00000
    443       7.2145      0.00000
    444       7.2633      0.00000
    445       7.4282      0.00000
    446       7.4759      0.00000
    447       7.5751      0.00000
    448       7.6240      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -6.632   0.000  -0.000  -0.012  -0.000  -6.731   0.000  -0.000
  0.000  -6.514  -0.001   0.001  -0.011   0.000  -6.616  -0.001
 -0.000  -0.001  -6.506   0.001  -0.000  -0.000  -0.001  -6.608
 -0.012   0.001   0.001  -6.515   0.001  -0.012   0.000   0.001
 -0.000  -0.011  -0.000   0.001  -6.632  -0.000  -0.011  -0.000
 -6.731   0.000  -0.000  -0.012  -0.000  -6.813   0.000  -0.000
  0.000  -6.616  -0.001   0.000  -0.011   0.000  -6.701  -0.001
 -0.000  -0.001  -6.608   0.001  -0.000  -0.000  -0.001  -6.694
 -0.012   0.000   0.001  -6.617   0.001  -0.011   0.000   0.001
 -0.000  -0.011  -0.000   0.001  -6.731  -0.000  -0.011  -0.000
 -0.000   0.000  -0.036  -0.000   0.000  -0.000   0.000  -0.036
 -0.000   0.000  -0.054  -0.001   0.000  -0.000   0.000  -0.053
 -0.000  -0.002   0.000  -0.000   0.001  -0.000  -0.001   0.000
 -0.000  -0.000  -0.006  -0.000   0.000  -0.000  -0.000  -0.006
  0.000  -0.000   0.000  -0.002  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.000  -0.005
  0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -6.632   0.000  -0.000  -0.012  -0.000  -6.731   0.000  -0.000
  0.000  -6.514  -0.001   0.001  -0.011   0.000  -6.616  -0.001
 -0.000  -0.001  -6.506   0.001  -0.000  -0.000  -0.001  -6.608
 -0.012   0.001   0.001  -6.515   0.001  -0.012   0.000   0.001
 -0.000  -0.011  -0.000   0.001  -6.632  -0.000  -0.011  -0.000
 -6.731   0.000  -0.000  -0.012  -0.000  -6.813   0.000  -0.000
  0.000  -6.616  -0.001   0.000  -0.011   0.000  -6.701  -0.001
 -0.000  -0.001  -6.608   0.001  -0.000  -0.000  -0.001  -6.694
 -0.012   0.000   0.001  -6.617   0.001  -0.011   0.000   0.001
 -0.000  -0.011  -0.000   0.001  -6.731  -0.000  -0.011  -0.000
 -0.000   0.000  -0.036  -0.000   0.000  -0.000   0.000  -0.036
 -0.000   0.000  -0.054  -0.001   0.000  -0.000   0.000  -0.053
 -0.000  -0.002   0.000  -0.000   0.001  -0.000  -0.001   0.000
 -0.000  -0.000  -0.006  -0.000   0.000  -0.000  -0.000  -0.006
  0.000  -0.000   0.000  -0.002  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.000  -0.005
  0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.146  -0.001   0.005  -0.231  -0.001  -2.114   0.001  -0.003   0.051   0.000   0.002  -0.001   0.000   0.000  -0.051   0.000
 -0.001   4.042  -0.009   0.008  -0.225   0.001  -2.229   0.004  -0.003   0.055  -0.005   0.001  -0.265  -0.001  -0.000   0.016
  0.005  -0.009   4.339   0.014  -0.012  -0.003   0.004  -2.759  -0.008   0.009   0.861  -0.143   0.001  -0.328   0.000   0.000
 -0.231   0.008   0.014   4.018   0.002   0.059  -0.003  -0.008  -2.217  -0.000   0.007  -0.002   0.000  -0.001  -0.265  -0.000
 -0.001  -0.225  -0.012   0.002   3.150   0.000   0.046   0.009  -0.000  -2.120  -0.005   0.000  -0.050   0.001   0.000   0.003
 -2.114   0.001  -0.003   0.059   0.000   2.714  -0.001   0.001   0.070  -0.000  -0.002   0.000  -0.000  -0.000   0.051   0.000
  0.001  -2.229   0.004  -0.003   0.046  -0.001   2.248   0.000  -0.000   0.074   0.003  -0.000   0.251   0.002  -0.000  -0.017
 -0.003   0.004  -2.759  -0.008   0.009   0.001   0.000   2.955   0.003  -0.007  -0.748   0.099  -0.001   0.381  -0.001   0.000
  0.051  -0.003  -0.008  -2.217  -0.000   0.070  -0.000   0.003   2.245  -0.001  -0.005   0.001  -0.001  -0.000   0.251   0.000
  0.000   0.055   0.009  -0.000  -2.120  -0.000   0.074  -0.007  -0.001   2.720   0.005  -0.000   0.049  -0.000  -0.000  -0.003
  0.002  -0.005   0.861   0.007  -0.005  -0.002   0.003  -0.748  -0.005   0.005   2.318  -0.470   0.002   0.188  -0.001  -0.000
 -0.001   0.001  -0.143  -0.002   0.000   0.000  -0.000   0.099   0.001  -0.000  -0.470   0.118  -0.000  -0.068   0.000   0.000
  0.000  -0.265   0.001   0.000  -0.050  -0.000   0.251  -0.001  -0.001   0.049   0.002  -0.000   0.280   0.000  -0.000  -0.014
  0.000  -0.001  -0.328  -0.001   0.001  -0.000   0.002   0.381  -0.000  -0.000   0.188  -0.068   0.000   0.154  -0.000   0.000
 -0.051  -0.000   0.000  -0.265   0.000   0.051  -0.000  -0.001   0.251  -0.000  -0.001   0.000  -0.000  -0.000   0.280   0.000
  0.000   0.016   0.000  -0.000   0.003   0.000  -0.017   0.000   0.000  -0.003  -0.000   0.000  -0.014   0.000   0.000   0.001
 -0.000  -0.000   0.008   0.000   0.000   0.000  -0.000  -0.020   0.000  -0.000  -0.017   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.016  -0.000  -0.003   0.000   0.000  -0.017   0.000   0.000  -0.000   0.000   0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000


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


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Specifying the vdW parameters                                           |
|     VDW_A1 = 0.429                                                          |
|     VDW_A2 = 4.441                                                          |
|     VDW_S8 = 0.787                                                          |
|     in the INCAR file will overwrite the defaults for pbe. Please make      |
|     sure that is what you intended.                                         |
|                                                                             |
 -----------------------------------------------------------------------------


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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -37.70483

 E6    (eV) :   -19.9357
 E8    (eV) :   -17.7691
 % E8        : 47.13

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1353.65228  1353.65228  1353.65228
  Ewald  388400.78724387631.16222************  -490.67932  -134.03318    15.25189
  Hartree398676.35039398065.19168************  -297.99284   -95.30819    72.65347
  E(xc)   -2990.76870 -2991.20965 -3010.29858    -0.74777    -0.19244    -0.24313
  Local  ************************805077.93444   764.76412   233.38446   -91.29129
  n-local   307.42687   306.95708   243.56985    -1.26342    -0.12914    -0.96872
  augment  3336.01837  3335.80585  3452.05512     1.06933    -0.34533    -0.15022
  Kinetic  9847.68244  9849.93507 10191.21837    25.52228    -5.83741     3.41340
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -39.67462   -39.61746   -26.67454     0.02313     0.01678    -0.01964
  -------------------------------------------------------------------------------------
  Total     -64.84708   -67.09032     4.98193     0.69552    -2.44445    -1.35425
  in kB     -33.59448   -34.75661     2.58092     0.36032    -1.26636    -0.70158
  external pressure =      -21.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3092.67
      direct lattice vectors                 reciprocal lattice vectors
    11.086899180  0.000000000  0.000000000     0.090196545 -0.052074996  0.000000000
     5.543449320  9.601536500  0.000000000     0.000000000  0.104149997  0.000000000
     0.000000000  0.000000000 29.052411640     0.000000000  0.000000000  0.034420550

  length of vectors
    11.086899180 11.086899184 29.052411640     0.104149997  0.104149997  0.034420550


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.855E+00 0.362E+00 0.287E+04   0.839E+00 -.324E+00 -.287E+04   0.179E-01 -.419E-01 -.997E+00   0.195E-02 0.170E-02 -.682E-02
   -.165E+00 -.177E+01 0.287E+04   0.171E+00 0.176E+01 -.287E+04   -.411E-02 0.187E-02 -.101E+01   0.152E-02 0.998E-03 -.701E-02
   -.290E+00 -.373E+00 0.287E+04   0.290E+00 0.385E+00 -.287E+04   -.718E-02 -.195E-01 -.106E+01   0.296E-02 0.271E-02 -.942E-02
   0.298E+00 -.251E+01 0.287E+04   -.303E+00 0.250E+01 -.287E+04   0.164E-02 0.106E-01 -.105E+01   0.149E-02 0.286E-02 -.862E-02
   0.208E-01 0.200E+01 0.287E+04   -.313E-01 -.199E+01 -.287E+04   0.159E-01 -.222E-01 -.105E+01   0.871E-03 0.849E-04 -.693E-02
   -.324E+00 -.568E-01 0.286E+04   0.315E+00 0.329E-01 -.286E+04   0.494E-02 0.212E-01 -.109E+01   0.228E-02 -.350E-04 -.803E-02
   -.113E+01 0.237E+01 0.287E+04   0.111E+01 -.235E+01 -.287E+04   0.152E-01 -.292E-01 -.108E+01   0.340E-02 0.301E-03 -.898E-02
   0.422E+00 -.512E+00 0.287E+04   -.425E+00 0.491E+00 -.287E+04   0.392E-02 0.269E-01 -.106E+01   -.174E-03 -.379E-03 -.731E-02
   0.209E-02 -.211E+01 0.287E+04   -.200E-01 0.211E+01 -.287E+04   0.232E-01 0.593E-02 -.104E+01   -.152E-02 0.428E-03 -.878E-02
   0.264E+00 0.964E-01 0.287E+04   -.278E+00 -.563E-01 -.287E+04   0.189E-01 -.411E-01 -.101E+01   -.278E-02 0.215E-03 -.812E-02
   -.501E+00 -.141E+01 0.287E+04   0.491E+00 0.140E+01 -.287E+04   0.137E-01 0.437E-02 -.997E+00   -.147E-02 -.122E-02 -.733E-02
   0.678E+00 -.227E+00 0.288E+04   -.688E+00 0.270E+00 -.288E+04   0.124E-01 -.490E-01 -.106E+01   -.213E-02 0.149E-02 -.110E-01
   -.537E+00 0.461E+00 0.287E+04   0.543E+00 -.499E+00 -.287E+04   -.461E-02 0.410E-01 -.106E+01   -.277E-04 -.300E-02 -.947E-02
   -.293E-02 0.203E+01 0.287E+04   0.679E-02 -.202E+01 -.287E+04   -.647E-02 -.102E-01 -.102E+01   -.454E-03 -.132E-02 -.114E-01
   0.285E+00 0.587E+00 0.286E+04   -.274E+00 -.599E+00 -.286E+04   -.768E-02 0.146E-01 -.989E+00   -.210E-02 -.352E-02 -.862E-02
   0.114E+01 0.176E+01 0.287E+04   -.113E+01 -.175E+01 -.287E+04   0.200E-02 -.104E-01 -.101E+01   -.380E-02 -.134E-02 -.946E-02
   0.275E+00 -.215E+01 0.106E+04   -.280E+00 0.216E+01 -.106E+04   0.101E-01 -.147E-01 -.366E+00   -.250E-02 0.793E-05 -.514E-02
   -.237E+01 0.187E+00 0.107E+04   0.238E+01 -.148E+00 -.106E+04   -.114E-01 -.387E-01 -.421E+00   0.391E-02 0.167E-02 -.453E-02
   -.271E+01 -.344E+01 0.107E+04   0.273E+01 0.345E+01 -.107E+04   -.272E-01 -.709E-02 -.390E+00   0.466E-02 0.285E-02 -.506E-02
   0.318E+01 0.951E+00 0.107E+04   -.317E+01 -.919E+00 -.107E+04   0.210E-02 -.280E-01 -.334E+00   -.532E-02 -.766E-03 -.616E-02
   0.208E+00 0.986E+00 0.105E+04   -.193E+00 -.987E+00 -.105E+04   -.157E-01 0.634E-02 -.377E+00   -.121E-02 -.337E-02 -.574E-02
   0.336E+01 0.430E+01 0.105E+04   -.323E+01 -.425E+01 -.105E+04   -.122E+00 -.302E-01 -.521E+00   -.416E-02 -.350E-02 -.635E-02
   -.264E+00 -.235E+01 0.106E+04   0.296E+00 0.237E+01 -.106E+04   -.341E-01 -.208E-01 -.355E+00   0.196E-02 0.180E-02 -.584E-02
   -.171E+00 0.233E+01 0.106E+04   0.246E+00 -.230E+01 -.106E+04   -.731E-01 -.185E-01 -.478E+00   0.124E-02 0.464E-03 -.527E-02
   -.343E+01 -.153E+00 0.108E+04   0.342E+01 0.173E+00 -.108E+04   0.102E-01 -.905E-02 -.368E+00   0.488E-02 0.137E-02 -.582E-02
   -.460E+00 -.567E+01 0.108E+04   0.443E+00 0.563E+01 -.108E+04   0.210E-01 0.439E-01 -.346E+00   0.250E-02 0.454E-02 -.647E-02
   0.273E+01 0.950E+00 0.108E+04   -.275E+01 -.962E+00 -.108E+04   0.120E-01 0.231E-01 -.287E+00   -.348E-02 -.109E-02 -.729E-02
   0.262E+01 -.422E+01 0.107E+04   -.264E+01 0.419E+01 -.107E+04   0.333E-01 0.256E-01 -.342E+00   -.469E-02 0.211E-02 -.705E-02
   -.317E+01 0.387E+01 0.106E+04   0.312E+01 -.387E+01 -.106E+04   0.519E-01 0.112E-01 -.407E+00   0.395E-02 -.137E-02 -.512E-02
   0.193E+00 0.690E+00 0.105E+04   -.230E+00 -.708E+00 -.105E+04   0.467E-01 0.228E-01 -.419E+00   -.183E-02 -.236E-02 -.581E-02
   0.570E+00 0.605E+01 0.106E+04   -.614E+00 -.607E+01 -.106E+04   0.439E-01 0.185E-01 -.390E+00   -.107E-02 -.506E-02 -.627E-02
   -.244E+00 -.257E+01 0.105E+04   0.229E+00 0.251E+01 -.105E+04   0.181E-01 0.558E-01 -.463E+00   0.106E-02 0.263E-02 -.556E-02
   0.118E+02 0.173E+02 -.760E+03   -.117E+02 -.173E+02 0.760E+03   -.156E+00 -.605E-01 0.310E-01   -.274E-02 -.381E-02 0.445E-02
   0.137E+02 -.575E+01 -.737E+03   -.138E+02 0.574E+01 0.737E+03   0.467E-01 0.249E-01 0.368E+00   -.560E-02 -.434E-03 0.322E-02
   0.850E+01 0.865E+01 -.779E+03   -.847E+01 -.864E+01 0.779E+03   0.978E-03 0.850E-02 0.322E+00   -.371E-02 -.133E-02 0.263E-02
   0.213E+01 -.495E+01 -.771E+03   -.215E+01 0.493E+01 0.771E+03   0.245E-01 0.273E-01 0.403E+00   -.230E-02 0.152E-03 0.154E-02
   0.205E+01 0.141E+02 -.783E+03   -.205E+01 -.141E+02 0.783E+03   0.114E-01 0.399E-01 0.353E+00   -.957E-03 -.398E-02 0.281E-02
   -.406E+01 -.492E+01 -.786E+03   0.407E+01 0.493E+01 0.786E+03   -.173E-02 0.816E-02 0.401E+00   0.527E-03 -.703E-03 0.845E-03
   0.235E+01 0.620E+01 -.788E+03   -.236E+01 -.623E+01 0.787E+03   0.969E-02 0.365E-01 0.386E+00   -.108E-02 -.191E-02 0.177E-02
   0.676E+01 -.540E+01 -.776E+03   -.674E+01 0.546E+01 0.776E+03   -.170E-01 -.674E-01 0.426E+00   -.408E-02 0.535E-03 0.195E-02
   -.150E+02 -.855E+01 -.745E+03   0.150E+02 0.854E+01 0.744E+03   0.123E-02 0.203E-01 0.306E+00   0.539E-02 0.192E-02 0.291E-02
   -.845E+01 0.134E+02 -.740E+03   0.850E+01 -.135E+02 0.739E+03   -.761E-01 0.630E-01 0.356E+00   0.336E-02 -.199E-02 0.520E-02
   -.173E+01 -.939E+01 -.713E+03   0.177E+01 0.941E+01 0.713E+03   -.320E-01 -.350E-01 0.310E+00   0.253E-02 0.129E-02 0.467E-02
   -.929E+01 0.504E+01 -.768E+03   0.932E+01 -.517E+01 0.767E+03   -.437E-01 0.157E+00 0.454E+00   0.311E-02 0.267E-03 0.355E-02
   -.660E+01 -.144E+02 -.753E+03   0.656E+01 0.145E+02 0.752E+03   0.405E-01 -.131E+00 0.519E+00   0.382E-02 0.306E-02 0.231E-02
   -.152E+01 -.559E+00 -.791E+03   0.152E+01 0.567E+00 0.791E+03   0.410E-02 -.958E-02 0.325E+00   0.731E-03 0.233E-02 0.288E-02
   0.386E+01 -.166E+02 -.762E+03   -.388E+01 0.167E+02 0.761E+03   0.183E-01 -.427E-01 0.391E+00   -.266E-03 0.452E-02 0.326E-02
   -.293E+01 0.677E+01 -.785E+03   0.293E+01 -.677E+01 0.785E+03   -.908E-02 0.119E-01 0.356E+00   0.129E-02 0.210E-03 0.392E-02
   0.111E+02 0.522E+02 -.240E+04   -.116E+02 -.530E+02 0.239E+04   0.615E+00 0.821E+00 0.259E+01   0.188E-02 -.153E-02 0.217E-01
   0.229E+02 0.594E+02 -.261E+04   -.230E+02 -.597E+02 0.261E+04   0.813E-01 0.335E+00 0.922E+00   -.152E-03 -.646E-03 0.159E-01
   0.646E+02 0.507E+02 -.252E+04   -.652E+02 -.513E+02 0.251E+04   0.670E+00 0.669E+00 0.228E+01   -.201E-02 -.198E-02 0.165E-01
   -.151E+02 0.638E+02 -.258E+04   0.151E+02 -.640E+02 0.258E+04   -.326E-01 0.210E+00 0.767E+00   0.136E-02 0.452E-03 0.176E-01
   0.196E+02 -.774E+02 -.246E+04   -.194E+02 0.782E+02 0.246E+04   -.136E+00 -.762E+00 0.154E+01   0.242E-03 0.291E-04 0.176E-01
   0.890E+01 -.220E+02 -.263E+04   -.896E+01 0.220E+02 0.263E+04   0.788E-01 -.365E-01 0.823E+00   -.596E-03 0.294E-02 0.143E-01
   0.472E+02 -.311E+02 -.257E+04   -.475E+02 0.314E+02 0.257E+04   0.311E+00 -.223E+00 0.109E+01   -.286E-02 -.726E-03 0.131E-01
   0.655E+01 0.815E+01 -.264E+04   -.656E+01 -.816E+01 0.264E+04   0.157E-01 0.204E-01 0.920E+00   -.660E-03 0.175E-03 0.127E-01
   0.140E+02 0.209E+02 -.264E+04   -.141E+02 -.210E+02 0.264E+04   0.412E-01 0.119E+00 0.912E+00   -.151E-02 0.524E-03 0.130E-01
   0.389E+01 0.109E+02 -.262E+04   -.393E+01 -.109E+02 0.262E+04   0.398E-01 0.307E-01 0.944E+00   -.139E-02 -.111E-02 0.131E-01
   -.224E+02 0.196E+02 -.264E+04   0.224E+02 -.197E+02 0.263E+04   -.235E-02 0.972E-01 0.860E+00   0.298E-03 0.153E-02 0.143E-01
   -.714E+02 0.193E+02 -.251E+04   0.719E+02 -.195E+02 0.251E+04   -.613E+00 0.186E+00 0.825E+00   0.156E-02 -.892E-03 0.182E-01
   -.987E+01 -.164E+02 -.264E+04   0.994E+01 0.165E+02 0.264E+04   -.720E-01 -.912E-01 0.871E+00   0.445E-03 0.219E-03 0.125E-01
   -.400E+02 -.772E+02 -.248E+04   0.404E+02 0.777E+02 0.248E+04   -.411E+00 -.519E+00 0.241E+00   0.250E-02 -.470E-03 0.171E-01
   -.538E+01 -.439E+02 -.262E+04   0.540E+01 0.441E+02 0.262E+04   -.176E-01 -.119E+00 0.842E+00   0.808E-03 0.296E-02 0.142E-01
   -.302E+02 -.283E+02 -.262E+04   0.302E+02 0.284E+02 0.262E+04   -.360E-01 -.411E-01 0.886E+00   0.640E-04 -.994E-03 0.126E-01
   -.526E+02 0.665E+02 -.283E+03   0.548E+02 -.687E+02 0.283E+03   -.363E+01 0.481E+01 -.430E+00   -.362E-03 -.872E-04 0.530E-02
   -.483E+02 -.735E+02 -.276E+03   0.520E+02 0.792E+02 0.273E+03   -.353E+01 -.585E+01 0.307E+01   -.147E-03 -.932E-03 0.368E-02
   -.441E+02 0.262E+02 -.303E+03   0.526E+02 -.290E+02 0.304E+03   -.795E+01 0.292E+01 -.850E+00   0.144E-02 -.567E-03 0.391E-02
   0.177E+02 -.960E+02 -.311E+03   -.177E+02 0.105E+03 0.312E+03   0.137E+00 -.845E+01 -.452E+00   0.740E-03 -.498E-03 0.271E-02
   -.818E+01 -.293E+02 -.173E+04   -.249E+02 0.276E+02 0.175E+04   0.338E+02 -.587E+00 -.159E+02   0.747E-03 -.576E-02 0.294E-01
   0.172E+03 0.888E+01 -.183E+04   -.209E+03 -.357E+02 0.182E+04   0.364E+02 0.263E+02 0.333E+01   0.634E-02 -.258E-02 0.172E-01
   -.306E+03 0.103E+03 -.156E+04   0.352E+03 -.112E+03 0.154E+04   -.445E+02 0.894E+01 0.203E+02   -.187E-01 0.225E-02 0.209E-01
   0.179E+03 -.192E+03 -.158E+04   -.214E+03 0.229E+03 0.158E+04   0.351E+02 -.354E+02 0.185E+01   0.145E-01 -.165E-01 0.118E-01
   0.367E+02 0.176E+03 -.166E+04   -.403E+02 -.184E+03 0.167E+04   0.177E+01 0.706E+01 -.520E+01   0.808E-03 0.198E-02 0.725E-02
 -----------------------------------------------------------------------------------------------
   -.479E+02 -.420E+00 -.609E+01   0.512E-12 0.313E-12 -.168E-10   0.479E+02 0.443E+00 0.592E+01   0.530E-02 -.222E-01 0.164E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.00417      6.36741      0.01854         0.003896     -0.002148     -0.010190
      9.62017      8.76711      0.01277         0.003785     -0.004208      0.000058
      8.23489      6.36766      0.01671        -0.004009     -0.005150     -0.032086
      6.84634      8.76852      0.01986        -0.002165     -0.003902     -0.018667
     12.38977      3.96528      0.02074         0.006217     -0.005267     -0.015382
     11.00675      1.56320      0.02838        -0.002371     -0.002845     -0.009392
      9.62055      3.96491      0.02011        -0.000912     -0.005264     -0.023644
      2.69268      1.56663      0.02397         0.000670      0.005107      0.000969
     15.16083      8.76708      0.02317         0.003691     -0.001978     -0.010229
     13.77312      6.36763      0.01444         0.001858     -0.000703     -0.008746
     12.38936      8.76565      0.01912         0.002047     -0.005072      0.001365
      5.45962      6.36753      0.01117         0.000408     -0.004713     -0.017793
      8.23264      1.56141      0.02434         0.001125     -0.000346     -0.007857
      6.84850      3.96335      0.01592        -0.003019     -0.002014     -0.014816
      5.46152      1.56407      0.02830         0.001300     -0.001122      0.000520
      4.07500      3.96362      0.02087         0.001786     -0.001663     -0.016245
     12.39068      7.16287      2.31695         0.002700     -0.002251      0.003712
     11.00913      4.76017      2.31385         0.001331      0.001659     -0.020779
      9.62272      7.16587      2.31110        -0.001715      0.004750     -0.011791
     13.77737      4.76212      2.30986         0.014396      0.003078      0.008453
     11.00741      9.56204      2.32101        -0.001623      0.001211      0.006157
      4.08613      2.36642      2.33182         0.008383      0.014331      0.001334
      8.23930      9.57033      2.31060        -0.000778      0.000996      0.000255
     12.40111      2.36222      2.32295         0.003437      0.010492      0.000026
      8.23674      4.76007      2.30453        -0.000170      0.011697     -0.026319
      6.84661      7.16453      2.30137         0.007110      0.006378     -0.007112
      5.46346      4.75997      2.30411        -0.002602      0.010330      0.007815
     15.16104      7.16182      2.30831         0.005537      0.000121     -0.000895
      9.62213      2.35815      2.31636         0.002172      0.005124     -0.009978
     13.77501      9.56291      2.32331         0.007873      0.002342     -0.007781
      6.84852      2.36216      2.32223        -0.001553      0.001999     -0.009784
     16.55016      9.56332      2.32461         0.003956     -0.000557     -0.007776
      5.47065      3.16300      4.59028        -0.010853      0.004416     -0.044106
      4.07242      5.55847      4.55218         0.020590      0.008443      0.000399
      2.69554      3.15877      4.58577         0.032100      0.015834      0.012750
     12.38976      5.55441      4.57137         0.002022      0.010225     -0.019808
      6.84639      0.75854      4.58727         0.006858      0.011504     -0.018516
     11.00588      7.96126      4.58112         0.006456      0.015394     -0.026552
      4.07875      0.76438      4.58564         0.003138      0.004922     -0.013702
     13.77858      7.96721      4.57310         0.003380     -0.004310     -0.011051
      9.63028      5.55879      4.55754         0.003724      0.007958     -0.045164
      8.24582      3.15282      4.55995        -0.023707      0.028745     -0.007833
      6.85534      5.56654      4.53886         0.007587     -0.016302      0.002688
     11.01871      3.14525      4.56982        -0.006358      0.025371     -0.030646
      8.23373      7.98436      4.55097         0.006737      0.001110     -0.028173
      1.30888      0.76440      4.58651         0.006539      0.000195     -0.025671
      5.46339      7.96981      4.56683         0.000797     -0.000892     -0.029841
      9.62367      0.75864      4.58601        -0.001422      0.008476     -0.028312
      6.84510      3.95309      6.82330         0.042676      0.078067      0.117992
      5.45631      1.54651      6.89222         0.018225      0.023073     -0.001103
      4.05104      3.96495      6.86824         0.065318      0.043554      0.053412
      8.23628      1.55032      6.87730         0.011867      0.043703      0.014049
      5.46486      6.37998      6.81138         0.031062      0.010196     -0.035895
     15.16020      8.76284      6.88729         0.014503      0.003719     -0.015036
     13.76354      6.37014      6.84531         0.012799      0.009660      0.017146
     12.39081      8.76055      6.88803         0.003856      0.012985     -0.011285
      2.68686      1.55515      6.89344         0.010055      0.006789     -0.012657
     12.38852      3.95715      6.88207         0.006973      0.015286     -0.023381
     11.00710      1.55381      6.89251         0.001680      0.014495     -0.026441
      9.65150      3.95574      6.83422        -0.054617      0.012167     -0.004825
      9.62444      8.76978      6.88287        -0.002782     -0.001441     -0.028626
      8.26327      6.39941      6.80093        -0.030882     -0.039914      0.017014
      6.85246      8.76952      6.88064         0.002712     -0.008890     -0.032859
     11.01139      6.36358      6.88130         0.000442      0.007457     -0.041164
      8.25472      3.79122      9.29939        -1.434270      2.585356     -0.594709
      8.07830      5.37921      8.82103         0.181651     -0.178925     -0.040670
      5.55846      4.79551      9.46919         0.578816      0.101814      0.036851
      4.65987      6.06738      9.42165         0.087181      0.364076      0.040901
      7.59217      4.62196      9.24156         0.639783     -2.207355     -0.931325
      4.64378      5.10083      9.37063        -0.729441     -0.534160      0.012296
      8.74572      3.74486     11.09610         1.883619      0.195334     -0.224002
      6.54519      5.00331     11.63375         0.392836      0.778951     -0.232179
      7.49590      3.92883     11.74878        -1.854412     -1.487497      2.516636
 -----------------------------------------------------------------------------------
    total drift:                               -0.000538      0.001321     -0.004137


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -454.2503870862 eV

  energy  without entropy=     -454.2496735624  energy(sigma->0) =     -454.25014924
 


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




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



volume of typ            1:    19.0 %

volume of typ            2:     0.6 %

volume of typ            3:     0.0 %

volume of typ            4:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.375   0.214   7.202   7.791
    2        0.375   0.213   7.203   7.791
    3        0.375   0.214   7.203   7.791
    4        0.375   0.214   7.203   7.792
    5        0.376   0.214   7.202   7.792
    6        0.376   0.214   7.203   7.793
    7        0.375   0.214   7.202   7.792
    8        0.376   0.214   7.202   7.792
    9        0.375   0.214   7.202   7.791
   10        0.375   0.214   7.203   7.791
   11        0.375   0.214   7.202   7.791
   12        0.374   0.213   7.204   7.791
   13        0.375   0.214   7.203   7.792
   14        0.375   0.213   7.203   7.791
   15        0.375   0.215   7.201   7.791
   16        0.375   0.214   7.202   7.791
   17        0.365   0.273   7.198   7.835
   18        0.366   0.274   7.197   7.837
   19        0.365   0.273   7.197   7.836
   20        0.366   0.274   7.198   7.837
   21        0.365   0.272   7.198   7.835
   22        0.366   0.273   7.197   7.836
   23        0.365   0.273   7.197   7.836
   24        0.366   0.274   7.195   7.835
   25        0.366   0.274   7.197   7.838
   26        0.366   0.274   7.198   7.837
   27        0.366   0.274   7.198   7.838
   28        0.365   0.273   7.198   7.836
   29        0.366   0.274   7.197   7.837
   30        0.365   0.273   7.197   7.835
   31        0.365   0.273   7.198   7.837
   32        0.366   0.273   7.196   7.834
   33        0.366   0.276   7.190   7.832
   34        0.366   0.274   7.200   7.839
   35        0.366   0.275   7.193   7.834
   36        0.365   0.273   7.198   7.836
   37        0.365   0.272   7.199   7.835
   38        0.364   0.271   7.199   7.834
   39        0.365   0.273   7.198   7.836
   40        0.365   0.272   7.199   7.836
   41        0.367   0.274   7.198   7.840
   42        0.367   0.275   7.198   7.839
   43        0.367   0.275   7.199   7.841
   44        0.366   0.275   7.199   7.840
   45        0.366   0.274   7.202   7.842
   46        0.366   0.274   7.198   7.837
   47        0.366   0.274   7.196   7.836
   48        0.365   0.273   7.199   7.837
   49        0.362   0.220   7.207   7.789
   50        0.374   0.212   7.208   7.795
   51        0.363   0.212   7.207   7.781
   52        0.375   0.214   7.206   7.796
   53        0.372   0.217   7.216   7.805
   54        0.375   0.215   7.204   7.794
   55        0.377   0.216   7.207   7.800
   56        0.376   0.216   7.202   7.793
   57        0.375   0.214   7.203   7.793
   58        0.376   0.215   7.203   7.794
   59        0.375   0.215   7.202   7.793
   60        0.377   0.218   7.214   7.809
   61        0.377   0.217   7.200   7.794
   62        0.384   0.224   7.219   7.827
   63        0.375   0.215   7.203   7.793
   64        0.376   0.216   7.203   7.794
   65        1.055   0.532   0.290   1.877
   66        1.155   0.656   0.343   2.154
   67        1.180   0.665   0.360   2.205
   68        1.188   0.644   0.358   2.190
   69        0.149   0.635   0.000   0.784
   70        0.147   0.641   0.000   0.788
   71        0.155   0.628   0.000   0.784
   72        0.156   0.622   0.000   0.779
   73        0.521   0.698   0.125   1.344
--------------------------------------------------
tot          29.40   21.35  462.34  513.09
 
magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000  -0.000
    3        0.000   0.000  -0.000  -0.000
    4        0.000   0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.000
    6        0.000   0.000  -0.000  -0.000
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000  -0.000
    9        0.000   0.000  -0.000  -0.000
   10        0.000   0.000  -0.000  -0.000
   11        0.000   0.000  -0.000  -0.000
   12        0.000   0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000  -0.000
   15        0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000  -0.000
   17        0.000   0.000  -0.000  -0.000
   18        0.000   0.000  -0.000  -0.000
   19        0.000   0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000  -0.000
   23        0.000   0.000  -0.000  -0.000
   24        0.000   0.000  -0.000  -0.000
   25        0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
--------------------------------------------------
tot          -0.00    0.00   -0.00   -0.00
 

 total amount of memory used by VASP MPI-rank0   106677. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      14248. kBytes
   fftplans  :      13814. kBytes
   grid      :      16204. kBytes
   one-center:        155. kBytes
   wavefun   :      32256. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     6185.552
                            User time (sec):     4754.050
                          System time (sec):     1431.502
                         Elapsed time (sec):     6190.240
  
                   Maximum memory used (kb):      221160.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       342064
                          Major page faults:            8
                 Voluntary context switches:         3765