iterations/neb2_max1_image03_iter6_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 2024.10.01  07:55:13
 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  0.667  0.667  1.000-   2 2.77   3 2.77  11 2.77  10 2.77   7 2.77   5 2.77  17 2.79  18 2.79
                            19 2.79
   2  0.417  0.917  1.000-   3 2.77   1 2.77  11 2.77   4 2.77  15 2.77   8 2.77  23 2.79  21 2.79
                            19 2.79
   3  0.417  0.667  1.000-   2 2.77   1 2.77   4 2.77  12 2.77   7 2.77  14 2.77  25 2.79  26 2.79
                            19 2.79
   4  0.167  0.917  1.000-  12 2.77   8 2.77   6 2.77   9 2.77   2 2.77   3 2.77  32 2.79  26 2.79
                            23 2.79
   5  0.917  0.417  1.000-   7 2.77   8 2.77  16 2.77   6 2.77   1 2.77  10 2.77  18 2.79  24 2.79
                            20 2.79
   6  0.916  0.167  1.000-  13 2.77   9 2.77   7 2.77   4 2.77   5 2.77   8 2.77  29 2.79  32 2.79
                            24 2.80
   7  0.667  0.417  1.000-   6 2.77  14 2.77  13 2.77   5 2.77   1 2.77   3 2.77  25 2.79  29 2.79
                            18 2.79
   8  0.167  0.167  1.000-   4 2.77   5 2.77  16 2.77   2 2.77   6 2.77  15 2.77  23 2.79  24 2.79
                            22 2.79
   9  0.916  0.917  1.000-  13 2.77   6 2.77  11 2.77   4 2.77  10 2.77  12 2.77  30 2.79  32 2.79
                            28 2.79
  10  0.917  0.667  1.000-  11 2.77   1 2.77  12 2.77   9 2.77  16 2.77   5 2.77  17 2.79  28 2.79
                            20 2.79
  11  0.667  0.917  1.000-  15 2.77  10 2.77   9 2.77  13 2.77   2 2.77   1 2.77  30 2.79  21 2.79
                            17 2.79
  12  0.167  0.667  1.000-   4 2.77   3 2.77  10 2.77   9 2.77  16 2.77  14 2.77  28 2.79  26 2.79
                            27 2.79
  13  0.667  0.167  1.000-   6 2.77   9 2.77   7 2.77  11 2.77  14 2.77  15 2.77  30 2.79  29 2.79
                            31 2.79
  14  0.417  0.417  1.000-   7 2.77  15 2.77   3 2.77  13 2.77  16 2.77  12 2.77  25 2.79  31 2.79
                            27 2.79
  15  0.417  0.167  1.000-  11 2.77   2 2.77  14 2.77  13 2.77  16 2.77   8 2.77  31 2.79  21 2.79
                            22 2.79
  16  0.167  0.417  1.000-   8 2.77   5 2.77  10 2.77  15 2.77  12 2.77  14 2.77  27 2.79  20 2.79
                            22 2.79
  17  0.750  0.750  0.078-  38 2.76  40 2.76  36 2.77  18 2.77  19 2.77  28 2.77  21 2.77  20 2.77
                            30 2.77  10 2.79   1 2.79  11 2.79
  18  0.750  0.500  0.078-  41 2.76  36 2.76  44 2.76  17 2.77  19 2.77  24 2.77  25 2.77  29 2.77
                            20 2.77   5 2.79   1 2.79   7 2.79
  19  0.500  0.750  0.078-  45 2.76  38 2.76  41 2.77  25 2.77  26 2.77  21 2.77  17 2.77  18 2.77
                            23 2.77   1 2.79   3 2.79   2 2.79
  20  0.000  0.500  0.078-  36 2.76  22 2.77  24 2.77  27 2.77  28 2.77  34 2.77  18 2.77  17 2.77
                            35 2.78  16 2.79   5 2.79  10 2.79
  21  0.500  1.000  0.078-  39 2.76  37 2.76  38 2.77  23 2.77  19 2.77  31 2.77  17 2.77  30 2.77
                            22 2.77  15 2.79   2 2.79  11 2.79
  22  0.250  0.250  0.078-  33 2.76  39 2.77  24 2.77  20 2.77  27 2.77  31 2.77  23 2.77  21 2.77
                            35 2.78  16 2.79   8 2.79  15 2.79
  23  0.250  1.000  0.078-  46 2.76  39 2.76  45 2.77  21 2.77  24 2.77  19 2.77  26 2.77  22 2.77
                            32 2.77   8 2.79   2 2.79   4 2.79
  24  0.000  0.250  0.078-  44 2.75  46 2.76  22 2.77  20 2.77  23 2.77  18 2.77  32 2.78  29 2.78
                             8 2.79   5 2.79  35 2.79   6 2.80
  25  0.500  0.500  0.078-  43 2.76  42 2.76  41 2.76  19 2.77  26 2.77  18 2.77  31 2.77  29 2.77
                            27 2.77  14 2.79   3 2.79   7 2.79
  26  0.250  0.750  0.078-  47 2.76  43 2.76  45 2.76  25 2.77  19 2.77  23 2.77  28 2.77  32 2.77
                            27 2.77   3 2.79  12 2.79   4 2.79
  27  0.250  0.500  0.078-  43 2.76  20 2.77  22 2.77  28 2.77  31 2.77  34 2.77  33 2.77  25 2.77
                            26 2.77  16 2.79  14 2.79  12 2.79
  28  0.000  0.750  0.078-  40 2.76  47 2.76  27 2.77  20 2.77  17 2.77  26 2.77  30 2.78  32 2.78
                            34 2.78  10 2.79  12 2.79   9 2.79
  29  0.750  0.250  0.078-  42 2.75  44 2.76  32 2.77  30 2.77  48 2.77  18 2.77  25 2.77  24 2.78
                            31 2.78   6 2.79  13 2.79   7 2.79
  30  0.750  1.000  0.078-  37 2.76  40 2.76  48 2.77  29 2.77  32 2.77  21 2.77  17 2.77  31 2.77
                            28 2.78   9 2.79  13 2.79  11 2.79
  31  0.500  0.250  0.078-  42 2.76  37 2.76  27 2.77  22 2.77  21 2.77  25 2.77  30 2.77  29 2.78
                            33 2.78  15 2.79  14 2.79  13 2.79
  32  1.000  0.000  0.078-  47 2.76  46 2.76  48 2.77  29 2.77  30 2.77  23 2.77  26 2.77  24 2.78
                            28 2.78   6 2.79   9 2.79   4 2.79
  33  0.332  0.333  0.156-  35 2.75  34 2.76  22 2.76  49 2.77  39 2.77  27 2.77  31 2.78  43 2.78
                            37 2.78  42 2.79  50 2.80  51 2.83
  34  0.084  0.582  0.156-  35 2.75  33 2.76  27 2.77  20 2.77  36 2.77  43 2.77  40 2.78  47 2.78
                            28 2.78  53 2.79  55 2.79  51 2.84
  35  0.084  0.333  0.157-  33 2.75  34 2.75  36 2.77  39 2.78  22 2.78  20 2.78  44 2.78  46 2.78
                            58 2.79  24 2.79  57 2.79  51 2.81
  36  0.833  0.583  0.156-  20 2.76  18 2.76  17 2.77  38 2.77  41 2.77  44 2.77  35 2.77  34 2.77
                            40 2.77  55 2.79  58 2.80  64 2.80
  37  0.584  0.083  0.156-  30 2.76  31 2.76  21 2.76  42 2.77  48 2.77  40 2.77  38 2.77  39 2.78
                            33 2.78  50 2.79  56 2.81  52 2.81
  38  0.584  0.833  0.156-  17 2.76  19 2.76  21 2.77  36 2.77  39 2.77  40 2.77  37 2.77  41 2.78
                            45 2.78  61 2.80  56 2.80  64 2.81
  39  0.334  0.082  0.156-  21 2.76  23 2.76  22 2.77  45 2.77  38 2.77  33 2.77  46 2.77  35 2.78
                            37 2.78  50 2.79  57 2.79  61 2.81
  40  0.834  0.833  0.156-  28 2.76  17 2.76  30 2.76  47 2.76  48 2.77  37 2.77  38 2.77  36 2.77
                            34 2.78  55 2.80  56 2.80  54 2.81
  41  0.584  0.582  0.156-  18 2.76  25 2.76  19 2.77  43 2.77  36 2.77  42 2.77  44 2.77  45 2.78
                            38 2.78  64 2.80  60 2.81  62 2.81
  42  0.584  0.332  0.155-  29 2.75  31 2.76  25 2.76  49 2.76  48 2.76  37 2.77  44 2.77  41 2.77
                            43 2.78  33 2.79  60 2.81  52 2.82
  43  0.334  0.583  0.156-  25 2.76  27 2.76  26 2.76  45 2.77  41 2.77  34 2.77  47 2.77  49 2.78
                            33 2.78  42 2.78  53 2.79  62 2.82
  44  0.834  0.332  0.156-  24 2.75  29 2.76  18 2.76  46 2.76  42 2.77  48 2.77  36 2.77  41 2.77
                            35 2.78  58 2.79  60 2.81  59 2.81
  45  0.334  0.833  0.156-  19 2.76  26 2.76  43 2.77  23 2.77  39 2.77  47 2.77  46 2.77  41 2.78
                            38 2.78  63 2.80  61 2.80  62 2.82
  46  0.083  0.083  0.156-  24 2.76  32 2.76  23 2.76  44 2.76  48 2.77  47 2.77  39 2.77  45 2.77
                            35 2.78  57 2.79  59 2.80  63 2.81
  47  0.083  0.833  0.155-  28 2.76  26 2.76  32 2.76  40 2.76  48 2.77  46 2.77  45 2.77  43 2.77
                            34 2.78  53 2.79  54 2.81  63 2.81
  48  0.834  0.083  0.156-  42 2.76  47 2.77  32 2.77  30 2.77  37 2.77  46 2.77  40 2.77  29 2.77
                            44 2.77  59 2.80  52 2.80  54 2.80
  49  0.420  0.415  0.233-  66 2.63  60 2.75  42 2.76  52 2.76  62 2.77  33 2.77  43 2.78  50 2.80
                            53 2.80  51 2.80
  50  0.419  0.163  0.235-  56 2.75  61 2.76  52 2.77  37 2.79  57 2.79  51 2.79  39 2.79  49 2.80
                            33 2.80
  51  0.168  0.415  0.237-  68 2.64  67 2.71  57 2.79  50 2.79  58 2.79  55 2.80  49 2.80  53 2.80
                            35 2.81  33 2.83  34 2.84
  52  0.668  0.165  0.235-  49 2.76  54 2.77  59 2.77  50 2.77  56 2.77  60 2.77  48 2.80  37 2.81
                            42 2.82
  53  0.168  0.667  0.234-  63 2.75  54 2.76  62 2.76  34 2.79  43 2.79  47 2.79  55 2.79  49 2.80
                            51 2.80
  54  0.917  0.916  0.235-  53 2.76  52 2.77  55 2.77  59 2.77  56 2.77  63 2.77  48 2.80  47 2.81
                            40 2.81
  55  0.916  0.667  0.235-  56 2.75  64 2.76  54 2.77  58 2.79  34 2.79  53 2.79  36 2.79  51 2.80
                            40 2.80
  56  0.668  0.915  0.235-  55 2.75  50 2.75  54 2.77  52 2.77  64 2.77  61 2.77  38 2.80  40 2.80
                            37 2.81
  57  0.168  0.163  0.235-  63 2.75  61 2.76  59 2.76  51 2.79  50 2.79  46 2.79  35 2.79  39 2.79
                            58 2.80
  58  0.915  0.416  0.235-  60 2.75  64 2.76  59 2.76  35 2.79  55 2.79  44 2.79  51 2.79  57 2.80
                            36 2.80
  59  0.917  0.165  0.235-  58 2.76  57 2.76  52 2.77  54 2.77  60 2.77  63 2.77  48 2.80  46 2.80
                            44 2.81
  60  0.668  0.415  0.235-  58 2.75  49 2.75  59 2.77  64 2.77  62 2.77  52 2.77  41 2.81  44 2.81
                            42 2.81
  61  0.418  0.915  0.235-  64 2.76  62 2.76  50 2.76  57 2.76  63 2.77  56 2.77  38 2.80  45 2.80
                            39 2.81
  62  0.418  0.666  0.235-  61 2.76  64 2.76  53 2.76  49 2.77  63 2.77  60 2.77  41 2.81  45 2.82
                            43 2.82
  63  0.168  0.915  0.235-  53 2.75  57 2.75  54 2.77  62 2.77  61 2.77  59 2.77  45 2.80  47 2.81
                            46 2.81
  64  0.667  0.666  0.235-  61 2.76  58 2.76  62 2.76  55 2.76  60 2.77  56 2.77  41 2.80  36 2.80
                            38 2.81
  65  0.477  0.353  0.330-  69 0.98  66 1.56  67 2.21
  66  0.398  0.511  0.318-  69 0.99  65 1.56  67 2.20  49 2.63
  67  0.251  0.432  0.323-  70 1.01  68 1.59  66 2.20  65 2.21  51 2.71
  68  0.086  0.513  0.321-  70 0.98  67 1.59  51 2.64
  69  0.390  0.440  0.336-  65 0.98  66 0.99
  70  0.168  0.423  0.314-  68 0.98  67 1.01
  71  0.533  0.466  0.404-
  72  0.284  0.596  0.429-
  73  0.404  0.468  0.413-
 

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 :    3092.6663

  direct lattice vectors                    reciprocal lattice vectors
    11.086899970  0.000000000  0.000000000     0.090196539 -0.052074996  0.000000000
     5.543449970  9.601537030  0.000000000     0.000000000  0.104149991  0.000000000
     0.000000000  0.000000000 29.052410060     0.000000000  0.000000000  0.034420552

  length of vectors
    11.086899970 11.086899968 29.052410060     0.104149991  0.104149991  0.034420552

  position of ions in fractional coordinates (direct lattice)
     0.666506870  0.666653660  0.999642710
     0.416583980  0.916574870  0.999636440
     0.416579770  0.666657530  0.999640100
     0.166542620  0.916640530  0.999566530
     0.916543200  0.416588720  0.999681860
     0.916485820  0.166591610  0.999580430
     0.666578600  0.416583470  0.999576630
     0.166524160  0.166622460  0.999674420
     0.916488730  0.916734630  0.999586190
     0.916502680  0.666682540  0.999668130
     0.666560380  0.916635500  0.999585380
     0.166539040  0.666679540  0.999657770
     0.666672870  0.166570860  0.999578980
     0.416616870  0.416601290  0.999658630
     0.416617390  0.166572940  0.999671910
     0.166543570  0.416614430  0.999638230
     0.749965860  0.749782500  0.078189870
     0.749980830  0.499960870  0.078175190
     0.499955930  0.749879360  0.078278560
     0.000252790  0.499695160  0.078431260
     0.499843920  0.999889340  0.078182760
     0.249692900  0.250175050  0.078399100
     0.250008750  0.999944870  0.078155030
     0.000236020  0.250177140  0.078315870
     0.499920340  0.499992400  0.078142460
     0.249980430  0.749927640  0.078157970
     0.249760180  0.499757650  0.078325210
     0.000110140  0.749514860  0.078218190
     0.750101550  0.249797810  0.078169790
     0.749947510  0.999993550  0.078165090
     0.499536510  0.250054190  0.078213480
     0.999888960  0.000030360  0.078132810
     0.332475960  0.333028660  0.156225210
     0.084058440  0.582054750  0.156430170
     0.084348610  0.333437620  0.156777150
     0.833497620  0.582836080  0.155838760
     0.583957550  0.082921900  0.155594010
     0.583912810  0.832772510  0.155727080
     0.333815660  0.082347340  0.155759450
     0.833913400  0.832877200  0.155550230
     0.583810010  0.582423390  0.155836260
     0.584410890  0.332091390  0.155360620
     0.333688950  0.583207400  0.155586210
     0.834073330  0.332496990  0.155598400
     0.333512800  0.832757950  0.155767790
     0.083368030  0.083013200  0.155569680
     0.083138700  0.833181310  0.155459920
     0.833754750  0.082729900  0.155930590
     0.419768360  0.415129740  0.233357190
     0.419447570  0.163083180  0.234575390
     0.167646050  0.414673310  0.236883730
     0.668013440  0.165061090  0.235246720
     0.167548300  0.667376870  0.234472000
     0.917411370  0.915616280  0.234985420
     0.915693920  0.667022000  0.234764860
     0.667763640  0.915228440  0.234897800
     0.167796220  0.163187600  0.234689070
     0.915462970  0.415598380  0.234802000
     0.917392830  0.165281410  0.234997150
     0.667814020  0.415338790  0.235068760
     0.417879620  0.914667450  0.234941030
     0.417792360  0.665540230  0.235386650
     0.167565590  0.915256600  0.234862550
     0.667063110  0.665567830  0.235025230
     0.476999930  0.352926780  0.330001460
     0.397516050  0.511268690  0.317662400
     0.251303770  0.432022600  0.322898100
     0.085845250  0.513208290  0.320817990
     0.390070860  0.440290630  0.335882050
     0.168192100  0.423241390  0.313990910
     0.533109050  0.466480220  0.404470450
     0.283742030  0.596278120  0.429205350
     0.403519070  0.468218580  0.413188610

  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)
     0.030065513 -0.017358332  0.000000000     0.333333333 -0.000000000  0.000000000
     0.000000000  0.034716664  0.000000000     0.000000000  0.333333333  0.000000000
     0.000000000  0.000000000  0.034420552     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.034716664  0.034716664  0.034420552

  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 13.205630  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
    11.086899970  0.000000000  0.000000000     0.090196539 -0.052074996  0.000000000
     5.543449970  9.601537030  0.000000000     0.000000000  0.104149991  0.000000000
     0.000000000  0.000000000 29.052410060     0.000000000  0.000000000  0.034420552

  length of vectors
    11.086899970 11.086899968 29.052410060     0.104149991  0.104149991  0.034420552


 
 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  0.03471666  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) 
   0.66650687  0.66665366  0.99964271
   0.41658398  0.91657487  0.99963644
   0.41657977  0.66665753  0.99964010
   0.16654262  0.91664053  0.99956653
   0.91654320  0.41658872  0.99968186
   0.91648582  0.16659161  0.99958043
   0.66657860  0.41658347  0.99957663
   0.16652416  0.16662246  0.99967442
   0.91648873  0.91673463  0.99958619
   0.91650268  0.66668254  0.99966813
   0.66656038  0.91663550  0.99958538
   0.16653904  0.66667954  0.99965777
   0.66667287  0.16657086  0.99957898
   0.41661687  0.41660129  0.99965863
   0.41661739  0.16657294  0.99967191
   0.16654357  0.41661443  0.99963823
   0.74996586  0.74978250  0.07818987
   0.74998083  0.49996087  0.07817519
   0.49995593  0.74987936  0.07827856
   0.00025279  0.49969516  0.07843126
   0.49984392  0.99988934  0.07818276
   0.24969290  0.25017505  0.07839910
   0.25000875  0.99994487  0.07815503
   0.00023602  0.25017714  0.07831587
   0.49992034  0.49999240  0.07814246
   0.24998043  0.74992764  0.07815797
   0.24976018  0.49975765  0.07832521
   0.00011014  0.74951486  0.07821819
   0.75010155  0.24979781  0.07816979
   0.74994751  0.99999355  0.07816509
   0.49953651  0.25005419  0.07821348
   0.99988896  0.00003036  0.07813281
   0.33247596  0.33302866  0.15622521
   0.08405844  0.58205475  0.15643017
   0.08434861  0.33343762  0.15677715
   0.83349762  0.58283608  0.15583876
   0.58395755  0.08292190  0.15559401
   0.58391281  0.83277251  0.15572708
   0.33381566  0.08234734  0.15575945
   0.83391340  0.83287720  0.15555023
   0.58381001  0.58242339  0.15583626
   0.58441089  0.33209139  0.15536062
   0.33368895  0.58320740  0.15558621
   0.83407333  0.33249699  0.15559840
   0.33351280  0.83275795  0.15576779
   0.08336803  0.08301320  0.15556968
   0.08313870  0.83318131  0.15545992
   0.83375475  0.08272990  0.15593059
   0.41976836  0.41512974  0.23335719
   0.41944757  0.16308318  0.23457539
   0.16764605  0.41467331  0.23688373
   0.66801344  0.16506109  0.23524672
   0.16754830  0.66737687  0.23447200
   0.91741137  0.91561628  0.23498542
   0.91569392  0.66702200  0.23476486
   0.66776364  0.91522844  0.23489780
   0.16779622  0.16318760  0.23468907
   0.91546297  0.41559838  0.23480200
   0.91739283  0.16528141  0.23499715
   0.66781402  0.41533879  0.23506876
   0.41787962  0.91466745  0.23494103
   0.41779236  0.66554023  0.23538665
   0.16756559  0.91525660  0.23486255
   0.66706311  0.66556783  0.23502523
   0.47699993  0.35292678  0.33000146
   0.39751605  0.51126869  0.31766240
   0.25130377  0.43202260  0.32289810
   0.08584525  0.51320829  0.32081799
   0.39007086  0.44029063  0.33588205
   0.16819210  0.42324139  0.31399091
   0.53310905  0.46648022  0.40447045
   0.28374203  0.59627812  0.42920535
   0.40351907  0.46821858  0.41318861
 
 position of ions in cartesian coordinates  (Angst):
  11.08505621  6.40089980 29.04202992
   9.69961185  8.80052756 29.04184777
   8.31416090  6.40093696 29.04195410
   6.92779229  8.80115799 29.03981671
  12.47096150  3.99989202 29.04316733
  11.08447887  1.59953551 29.04022054
   9.69959988  3.99984161 29.04011014
   2.76989998  1.59983172 29.04295118
  15.24289143  8.80206150 29.04038788
  13.85689484  6.40117710 29.04276844
  12.47141129  8.80110970 29.04036435
   5.54210635  6.40114829 29.04246745
   8.31471265  1.59933628 29.04017841
   6.92839797  4.00001271 29.04249244
   5.54238409  1.59935625 29.04287825
   4.15593315  4.00013888 29.04189977
  12.47117825  7.19906444  2.27160417
  11.08647051  4.80039281  2.27117768
   9.69988010  7.19999444  2.27418082
   2.77283778  4.79784158  2.27861713
  11.08455607  9.60047452  2.27139760
   4.15515308  2.40206501  2.27768280
   8.31496636  9.60100770  2.27059198
   1.38946119  2.40208507  2.27526477
   8.31424966  4.80069554  2.27022679
   6.92869438  7.20045801  2.27067739
   5.53944766  4.79844158  2.27553612
   4.15611924  7.19649468  2.27242693
   9.70104251  2.39844292  2.27102079
  13.85800724  9.60147510  2.27088425
   6.92447421  2.40090456  2.27229009
  11.08583718  0.00029150  2.26994644
   5.53225543  3.19758701  4.53871886
   4.15853890  5.58862024  4.54467344
   2.78355937  3.20151366  4.55475405
  12.47182739  5.59612220  4.52749156
   6.93395235  0.79617769  4.52038098
  11.09021566  7.99589609  4.52424699
   4.15746919  0.79066103  4.52518741
  13.86252754  7.99690128  4.51910907
   9.70127811  5.59215975  4.52741893
   8.32023708  3.18858778  4.51360044
   6.93255705  5.59968745  4.52015437
  11.09046801  3.19248216  4.52050852
   8.31397509  7.99575629  4.52542971
   1.38447253  0.79705431  4.51967414
   5.54044936  7.99982120  4.51648534
   9.70236457  0.79433420  4.53015944
   6.95518076  3.98588357  6.77958877
   5.55441670  1.56584919  6.81498042
   4.15739573  3.98150114  6.88204326
   8.32120608  1.58484017  6.83448417
   5.55716153  6.40784373  6.81197669
  15.24692113  8.79132362  6.82689278
  13.84980998  6.40443643  6.82048498
  12.47695175  8.78759976  6.82434721
   2.76496220  1.56685178  6.81828310
  12.45349520  3.99038324  6.82156399
  11.08727177  1.58695558  6.82723356
   9.70639704  3.98789077  6.82931401
   9.70340279  8.78221339  6.82560314
   8.32141107  6.39020916  6.83854948
   6.93146211  8.78787014  6.82332311
  11.08520394  6.39047417  6.82804936
   7.24488246  3.38863955  9.58733774
   7.24141309  4.90896526  9.22885831
   5.18107543  4.14808099  9.38096801
   3.79670218  4.92758840  9.32053580
   6.76540569  4.22746679  9.75818305
   4.21094646  4.06376788  9.12219267
   8.49643647  4.47892711 11.75084137
   6.45125743  5.72518645 12.46944983
   7.06932184  4.49561803 12.00412493
 


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


 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         4763 (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  :  9008
 total energy-change (2. order) : 0.4218723E+04  (-0.2538385E+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   243,
 dipolmoment           0.000000      0.000000     -0.000320 electrons x Angstroem
 Tr[quadrupol]    -14402.144424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000061 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65212301
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -400151.64224103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.98092644
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.00020282
  eigenvalues    EBANDS =      2458.53393719
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4218.72341249 eV

  energy without entropy =     4218.72320967  energy(sigma->0) =     4218.72334488


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




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


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

 eigenvalue-minimisations  : 11000
 total energy-change (2. order) :-0.4323877E+04  (-0.3925373E+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   243,
 dipolmoment           0.000000      0.000000     -0.000320 electrons x Angstroem
 Tr[quadrupol]    -14402.144424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000061 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65212301
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -400151.64224103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.98092644
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =        -0.00288186
  eigenvalues    EBANDS =     -1865.34010863
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.15371801 eV

  energy without entropy =     -105.15083615  energy(sigma->0) =     -105.15275739


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




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


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

 eigenvalue-minimisations  : 10264
 total energy-change (2. order) :-0.3215784E+03  (-0.3009846E+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   243,
 dipolmoment           0.000000      0.000000     -0.000320 electrons x Angstroem
 Tr[quadrupol]    -14402.144424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000061 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65212301
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -400151.64224103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.98092644
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.01413644
  eigenvalues    EBANDS =     -2186.93556491
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.73215598 eV

  energy without entropy =     -426.74629243  energy(sigma->0) =     -426.73686813


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




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


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

 eigenvalue-minimisations  : 10912
 total energy-change (2. order) :-0.8552460E+01  (-0.8444277E+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   243,
 dipolmoment           0.000000      0.000000     -0.000320 electrons x Angstroem
 Tr[quadrupol]    -14402.144424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000061 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65212301
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -400151.64224103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.98092644
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.01539763
  eigenvalues    EBANDS =     -2195.48928589
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -435.28461578 eV

  energy without entropy =     -435.30001341  energy(sigma->0) =     -435.28974832


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




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


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

 eigenvalue-minimisations  : 11216
 total energy-change (2. order) :-0.2837851E+00  (-0.2831439E+00)
 number of electron     674.0000014 magnetization      69.8825315
 augmentation part      188.3638981 magnetization      53.6014554

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   243,
 dipolmoment           0.000000      0.000000     -0.000320 electrons x Angstroem
 Tr[quadrupol]    -14402.144424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10040E+02    rms(broyden)= 0.10040E+02
  rms(prec ) = 0.10114E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.65212301
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -400151.64224103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.98092644
  PAW double counting   =     46157.16863514   -44351.31671144
  entropy T*S    EENTRO =         0.01524552
  eigenvalues    EBANDS =     -2195.77291893
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -435.56840093 eV

  energy without entropy =     -435.58364645  energy(sigma->0) =     -435.57348277


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




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


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

 eigenvalue-minimisations  :  9698
 total energy-change (2. order) : 0.4702551E+02  (-0.1076501E+02)
 number of electron     674.0000015 magnetization      67.0877417
 augmentation part      199.5495350 magnetization      51.0114538

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   247,
 dipolmoment           0.000000      0.000000      0.858769 electrons x Angstroem
 Tr[quadrupol]    -14387.396464

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.021575 eV
 added-field ion interaction         10.412434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72737E+01    rms(broyden)= 0.72731E+01
  rms(prec ) = 0.77907E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8995
  0.8995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1364.04304284
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399295.20734951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       376.09625522
  PAW double counting   =     52138.76229407   -50430.89225313
  entropy T*S    EENTRO =         0.01154116
  eigenvalues    EBANDS =     -2930.70296473
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -388.54289372 eV

  energy without entropy =     -388.55443489  energy(sigma->0) =     -388.54674078


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




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


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

 eigenvalue-minimisations  : 11374
 total energy-change (2. order) :-0.4177892E+03  (-0.4506677E+02)
 number of electron     674.0000013 magnetization      65.5471126
 augmentation part      181.4328900 magnetization      45.0022727

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   260,
 dipolmoment           0.000000      0.000000     -6.641249 electrons x Angstroem
 Tr[quadrupol]    -14398.103214

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.290336 eV
 added-field ion interaction       -338.118892 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14874E+02    rms(broyden)= 0.14873E+02
  rms(prec ) = 0.20006E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6093
  1.0657  0.1529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.24295645
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -400196.33085979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       368.50116054
  PAW double counting   =     56078.22238843   -54403.28040719
  entropy T*S    EENTRO =        -0.01078874
  eigenvalues    EBANDS =     -2057.02312597
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -806.33213590 eV

  energy without entropy =     -806.32134716  energy(sigma->0) =     -806.32853966


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




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


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

 eigenvalue-minimisations  : 10026
 total energy-change (2. order) : 0.3085180E+03  (-0.1181011E+02)
 number of electron     674.0000015 magnetization      62.7020973
 augmentation part      195.8741079 magnetization      50.5439415

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   258,
 dipolmoment           0.000000      0.000000      2.356106 electrons x Angstroem
 Tr[quadrupol]    -14405.951425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162403 eV
 added-field ion interaction        105.894450 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91109E+01    rms(broyden)= 0.91105E+01
  rms(prec ) = 0.10308E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6340
  1.4086  0.3382  0.1553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1459.38423163
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399905.33948648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       368.23799452
  PAW double counting   =     58048.05529380   -56397.79631299
  entropy T*S    EENTRO =        -0.01724572
  eigenvalues    EBANDS =     -2459.68517106
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -497.81415594 eV

  energy without entropy =     -497.79691022  energy(sigma->0) =     -497.80840737


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




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


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

 eigenvalue-minimisations  : 10157
 total energy-change (2. order) : 0.8911531E+02  (-0.6816320E+01)
 number of electron     674.0000015 magnetization      60.2483212
 augmentation part      200.7318789 magnetization      48.3920848

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000     -0.172004 electrons x Angstroem
 Tr[quadrupol]    -14382.753575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000866 eV
 added-field ion interaction         -5.677876 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54409E+01    rms(broyden)= 0.54407E+01
  rms(prec ) = 0.71118E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7104
  1.7148  0.6216  0.3837  0.1216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1347.97344258
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399271.77021470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       373.09770899
  PAW double counting   =     60833.67258136   -59213.59371778
  entropy T*S    EENTRO =        -0.00740448
  eigenvalues    EBANDS =     -2867.41778139
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -408.69884506 eV

  energy without entropy =     -408.69144058  energy(sigma->0) =     -408.69637690


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




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


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

 eigenvalue-minimisations  : 10340
 total energy-change (2. order) : 0.1321646E+02  (-0.4343056E+01)
 number of electron     674.0000015 magnetization      58.6246373
 augmentation part      200.0490607 magnetization      43.4749747

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   251,
 dipolmoment           0.000000      0.000000     -2.317472 electrons x Angstroem
 Tr[quadrupol]    -14408.007462

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157120 eV
 added-field ion interaction        -55.756816 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45584E+01    rms(broyden)= 0.45581E+01
  rms(prec ) = 0.64034E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6840
  1.8728  0.6324  0.3947  0.3947  0.1254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1297.73824798
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399855.78626372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.39403231
  PAW double counting   =     61371.78064314   -59745.16051096
  entropy T*S    EENTRO =        -0.02324690
  eigenvalues    EBANDS =     -2227.77182436
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -395.48238213 eV

  energy without entropy =     -395.45913524  energy(sigma->0) =     -395.47463317


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




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


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

 eigenvalue-minimisations  : 10246
 total energy-change (2. order) : 0.1150404E+02  (-0.2245838E+01)
 number of electron     674.0000015 magnetization      56.9527811
 augmentation part      199.5782420 magnetization      41.0900688

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000     -0.870520 electrons x Angstroem
 Tr[quadrupol]    -14419.104363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.022170 eV
 added-field ion interaction        -33.930655 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42432E+01    rms(broyden)= 0.42430E+01
  rms(prec ) = 0.53230E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6676
  2.1431  0.6976  0.4095  0.4095  0.1269  0.2189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1319.69935869
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -400094.81241941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       376.33283820
  PAW double counting   =     61874.13035772   -60249.14529010
  entropy T*S    EENTRO =        -0.01152288
  eigenvalues    EBANDS =     -1999.51820424
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.97834166 eV

  energy without entropy =     -383.96681879  energy(sigma->0) =     -383.97450071


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




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


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

 eigenvalue-minimisations  :  9975
 total energy-change (2. order) : 0.9650222E+01  (-0.7392235E+00)
 number of electron     674.0000015 magnetization      55.9585204
 augmentation part      200.5680897 magnetization      39.9096381

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   257,
 dipolmoment           0.000000      0.000000     -0.007944 electrons x Angstroem
 Tr[quadrupol]    -14410.138045

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction         -0.333328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26200E+01    rms(broyden)= 0.26191E+01
  rms(prec ) = 0.32608E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6353
  2.0807  0.6004  0.6004  0.3940  0.3940  0.1263  0.2513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1353.31885382
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399884.39476050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       373.98962691
  PAW double counting   =     62607.02541997   -60990.87670963
  entropy T*S    EENTRO =        -0.00165237
  eigenvalues    EBANDS =     -2222.73543866
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.32812010 eV

  energy without entropy =     -374.32646773  energy(sigma->0) =     -374.32756931


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




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


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

 eigenvalue-minimisations  : 10162
 total energy-change (2. order) :-0.3807127E+00  (-0.3216628E+00)
 number of electron     674.0000015 magnetization      55.2878405
 augmentation part      200.8707278 magnetization      39.3212195

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000      0.298883 electrons x Angstroem
 Tr[quadrupol]    -14405.000407

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002613 eV
 added-field ion interaction         10.757944 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21941E+01    rms(broyden)= 0.21940E+01
  rms(prec ) = 0.27530E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5967
  2.0818  0.5438  0.5438  0.4247  0.4247  0.1265  0.3998  0.2285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1364.40751466
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399765.22842439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       372.91546453
  PAW double counting   =     62411.26158141   -60793.74067468
  entropy T*S    EENTRO =        -0.00347074
  eigenvalues    EBANDS =     -2353.66736396
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.70883282 eV

  energy without entropy =     -374.70536208  energy(sigma->0) =     -374.70767591


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




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


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

 eigenvalue-minimisations  : 10132
 total energy-change (2. order) : 0.4362830E+00  (-0.1271675E+00)
 number of electron     674.0000015 magnetization      53.7840781
 augmentation part      200.9132402 magnetization      37.7712091

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   257,
 dipolmoment           0.000000      0.000000      0.387335 electrons x Angstroem
 Tr[quadrupol]    -14401.850652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004389 eV
 added-field ion interaction         16.252993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14115E+01    rms(broyden)= 0.14114E+01
  rms(prec ) = 0.16288E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6353
  2.1253  0.8151  0.8151  0.5850  0.4023  0.4023  0.1264  0.2494  0.1970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1369.90078798
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399698.88782585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       371.17346352
  PAW double counting   =     62384.25465133   -60766.51010830
  entropy T*S    EENTRO =        -0.00975400
  eigenvalues    EBANDS =     -2423.54030483
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.27254978 eV

  energy without entropy =     -374.26279578  energy(sigma->0) =     -374.26929844


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




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


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

 eigenvalue-minimisations  : 10459
 total energy-change (2. order) :-0.4450826E+01  (-0.1409889E+00)
 number of electron     674.0000015 magnetization      51.5433653
 augmentation part      201.0761094 magnetization      35.6173382

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   264,
 dipolmoment           0.000000      0.000000      0.533689 electrons x Angstroem
 Tr[quadrupol]    -14396.253858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.008333 eV
 added-field ion interaction         33.540425 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13061E+01    rms(broyden)= 0.13060E+01
  rms(prec ) = 0.14897E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6392
  2.0764  0.9834  0.9834  0.5181  0.5181  0.3686  0.3686  0.1264  0.2349  0.2138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1387.18427666
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399585.84516055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       367.59566966
  PAW double counting   =     62458.37515069   -60841.50599404
  entropy T*S    EENTRO =        -0.00587941
  eigenvalues    EBANDS =     -2553.86797926
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -378.72337589 eV

  energy without entropy =     -378.71749648  energy(sigma->0) =     -378.72141608


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




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


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

 eigenvalue-minimisations  : 10615
 total energy-change (2. order) :-0.5723792E+01  (-0.1430283E+00)
 number of electron     674.0000015 magnetization      49.0691799
 augmentation part      200.9179710 magnetization      33.9130160

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000      0.711959 electrons x Angstroem
 Tr[quadrupol]    -14394.547896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.014829 eV
 added-field ion interaction         53.240948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14453E+01    rms(broyden)= 0.14453E+01
  rms(prec ) = 0.17757E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6488
  1.5436  1.5436  1.0178  0.6925  0.6925  0.3797  0.3797  0.1264  0.3111  0.2551
  0.1951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1406.87830249
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399553.88777029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       364.49338375
  PAW double counting   =     62422.50345395   -60804.05411040
  entropy T*S    EENTRO =        -0.02343706
  eigenvalues    EBANDS =     -2609.70353116
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -384.44716836 eV

  energy without entropy =     -384.42373129  energy(sigma->0) =     -384.43935600


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




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


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

 eigenvalue-minimisations  : 10898
 total energy-change (2. order) :-0.3714215E+01  (-0.1604260E+00)
 number of electron     674.0000015 magnetization      47.2058092
 augmentation part      200.5110466 magnetization      32.2342147

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   260,
 dipolmoment           0.000000      0.000000      0.829115 electrons x Angstroem
 Tr[quadrupol]    -14394.607760

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.020111 eV
 added-field ion interaction         42.211840 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92716E+00    rms(broyden)= 0.92713E+00
  rms(prec ) = 0.10370E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  1.8220  1.8220  0.8593  0.6878  0.6878  0.5386  0.3627  0.3627  0.1264  0.2537
  0.2273  0.1914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1395.84391251
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399586.38421135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       361.99330759
  PAW double counting   =     62300.02966422   -60678.59417681
  entropy T*S    EENTRO =        -0.00094019
  eigenvalues    EBANDS =     -2570.39547983
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -388.16138349 eV

  energy without entropy =     -388.16044331  energy(sigma->0) =     -388.16107010


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




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


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

 eigenvalue-minimisations  : 10300
 total energy-change (2. order) :-0.2858607E+01  (-0.5726955E-01)
 number of electron     674.0000015 magnetization      44.5730594
 augmentation part      200.4164826 magnetization      30.0388579

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.917894 electrons x Angstroem
 Tr[quadrupol]    -14394.063283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.024648 eV
 added-field ion interaction         35.777154 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63474E+00    rms(broyden)= 0.63472E+00
  rms(prec ) = 0.66568E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6766
  1.9372  1.9372  0.9387  0.6645  0.6645  0.6879  0.3862  0.3862  0.3905  0.1264
  0.2460  0.2389  0.1910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1389.40468924
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399588.32280108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       359.78306871
  PAW double counting   =     62292.26670670   -60670.33690659
  entropy T*S    EENTRO =        -0.00975709
  eigenvalues    EBANDS =     -2563.15153041
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -391.01999015 eV

  energy without entropy =     -391.01023306  energy(sigma->0) =     -391.01673778


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




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


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

 eigenvalue-minimisations  : 10933
 total energy-change (2. order) :-0.3522701E+01  (-0.6951803E-01)
 number of electron     674.0000015 magnetization      41.2994602
 augmentation part      200.4819638 magnetization      27.6483480

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      1.021580 electrons x Angstroem
 Tr[quadrupol]    -14392.363183

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.030531 eV
 added-field ion interaction         33.722561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66218E+00    rms(broyden)= 0.66218E+00
  rms(prec ) = 0.72572E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7115
  2.1147  2.1147  0.9215  0.9215  0.7156  0.7156  0.5698  0.3785  0.3785  0.1264
  0.3289  0.2430  0.2406  0.1916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1387.34421370
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399555.13244970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       357.28837471
  PAW double counting   =     62328.48672639   -60707.29462486
  entropy T*S    EENTRO =        -0.01304340
  eigenvalues    EBANDS =     -2594.56842802
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -394.54269080 eV

  energy without entropy =     -394.52964740  energy(sigma->0) =     -394.53834300


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




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


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

 eigenvalue-minimisations  : 11547
 total energy-change (2. order) :-0.3076683E+01  (-0.9586757E-01)
 number of electron     674.0000015 magnetization      37.8773269
 augmentation part      200.5252543 magnetization      25.3975026

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   260,
 dipolmoment           0.000000      0.000000      1.115100 electrons x Angstroem
 Tr[quadrupol]    -14392.150878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.036377 eV
 added-field ion interaction         56.771900 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68949E+00    rms(broyden)= 0.68948E+00
  rms(prec ) = 0.76621E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7409
  2.3224  2.3224  1.1239  1.1239  0.6901  0.6901  0.4998  0.4840  0.3738  0.3738
  0.1264  0.3138  0.2461  0.2322  0.1912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1410.38770635
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399533.37953782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       355.22710616
  PAW double counting   =     62307.22252373   -60686.33788921
  entropy T*S    EENTRO =        -0.01331507
  eigenvalues    EBANDS =     -2640.07250850
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -397.61937399 eV

  energy without entropy =     -397.60605892  energy(sigma->0) =     -397.61493563


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




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


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

 eigenvalue-minimisations  : 11789
 total energy-change (2. order) :-0.3053535E+01  (-0.1024475E+00)
 number of electron     674.0000015 magnetization      34.1874371
 augmentation part      200.4399162 magnetization      22.9833173

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   260,
 dipolmoment           0.000000      0.000000      1.101781 electrons x Angstroem
 Tr[quadrupol]    -14392.350649

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.035514 eV
 added-field ion interaction         56.093811 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65342E+00    rms(broyden)= 0.65341E+00
  rms(prec ) = 0.71947E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  3.1114  2.2405  1.2713  1.2713  0.6724  0.6724  0.5748  0.5748  0.3746  0.3746
  0.1264  0.3542  0.1913  0.2412  0.2358  0.2358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1409.71048165
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399536.83976627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       353.11674531
  PAW double counting   =     62242.87901724   -60621.71259576
  entropy T*S    EENTRO =        -0.01281599
  eigenvalues    EBANDS =     -2637.16051531
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -400.67290876 eV

  energy without entropy =     -400.66009277  energy(sigma->0) =     -400.66863676


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




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


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

 eigenvalue-minimisations  : 12094
 total energy-change (2. order) :-0.3310391E+01  (-0.1047393E+00)
 number of electron     674.0000015 magnetization      28.5476387
 augmentation part      200.3036047 magnetization      18.6515970

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000      1.017636 electrons x Angstroem
 Tr[quadrupol]    -14392.748825

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.030296 eV
 added-field ion interaction         48.773602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61940E+00    rms(broyden)= 0.61939E+00
  rms(prec ) = 0.69732E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8557
  4.4609  2.2333  1.3539  1.3539  0.6749  0.6749  0.6560  0.6560  0.3761  0.3761
  0.4356  0.1264  0.2948  0.2480  0.2354  0.1912  0.2000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1402.39548990
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399548.47454115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       350.70720195
  PAW double counting   =     62160.89272434   -60539.24370764
  entropy T*S    EENTRO =        -0.01813787
  eigenvalues    EBANDS =     -2619.58887015
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -403.98330026 eV

  energy without entropy =     -403.96516238  energy(sigma->0) =     -403.97725430


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




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


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

 eigenvalue-minimisations  : 12858
 total energy-change (2. order) :-0.4370595E+01  (-0.1848382E+00)
 number of electron     674.0000015 magnetization      25.4545913
 augmentation part      200.1145175 magnetization      17.9570877

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   258,
 dipolmoment           0.000000      0.000000      0.811841 electrons x Angstroem
 Tr[quadrupol]    -14393.834690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.019282 eV
 added-field ion interaction         36.487933 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74652E+00    rms(broyden)= 0.74651E+00
  rms(prec ) = 0.90816E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8562
  4.9110  2.3002  1.3813  1.3813  0.6797  0.6797  0.6627  0.6627  0.4774  0.3754
  0.3754  0.1264  0.2789  0.2789  0.2367  0.2312  0.1911  0.1810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1390.12083483
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399571.85342126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       347.55212095
  PAW double counting   =     62040.40708978   -60418.15828352
  entropy T*S    EENTRO =        -0.02755629
  eigenvalues    EBANDS =     -2585.74121974
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -408.35389489 eV

  energy without entropy =     -408.32633860  energy(sigma->0) =     -408.34470946


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




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


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

 eigenvalue-minimisations  : 11677
 total energy-change (2. order) :-0.1299579E+01  (-0.5307872E-01)
 number of electron     674.0000015 magnetization      25.0025416
 augmentation part      200.0207368 magnetization      18.9561379

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   271,
 dipolmoment           0.000000      0.000000      0.721297 electrons x Angstroem
 Tr[quadrupol]    -14396.540116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.015221 eV
 added-field ion interaction         60.395534 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70928E+00    rms(broyden)= 0.70928E+00
  rms(prec ) = 0.85784E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8187
  4.8469  2.2712  1.3712  1.3712  0.6796  0.6796  0.6715  0.6715  0.4852  0.3755
  0.3755  0.1264  0.2898  0.2898  0.2408  0.2348  0.1912  0.1876  0.1965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1414.03249689
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399595.25537348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.60362880
  PAW double counting   =     61971.66559255   -60349.13856048
  entropy T*S    EENTRO =        -0.02169160
  eigenvalues    EBANDS =     -2586.88610714
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -409.65347410 eV

  energy without entropy =     -409.63178250  energy(sigma->0) =     -409.64624356


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




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


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

 eigenvalue-minimisations  : 10644
 total energy-change (2. order) :-0.1131418E+00  (-0.3295770E-02)
 number of electron     674.0000015 magnetization      25.2519041
 augmentation part      200.0095509 magnetization      19.4112876

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   277,
 dipolmoment           0.000000      0.000000      0.729246 electrons x Angstroem
 Tr[quadrupol]    -14397.508911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.015558 eV
 added-field ion interaction         74.115850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67453E+00    rms(broyden)= 0.67453E+00
  rms(prec ) = 0.80633E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  4.8399  2.2685  1.3707  1.3707  0.6810  0.6810  0.6736  0.6736  0.4131  0.4936
  0.3754  0.3754  0.1264  0.2929  0.2929  0.2406  0.2347  0.1911  0.1876  0.1166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1427.75247558
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399599.60889730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.49374397
  PAW double counting   =     61961.01759346   -60338.45791622
  entropy T*S    EENTRO =        -0.02179902
  eigenvalues    EBANDS =     -2596.28835671
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -409.76661587 eV

  energy without entropy =     -409.74481685  energy(sigma->0) =     -409.75934953


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




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


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

 eigenvalue-minimisations  : 10572
 total energy-change (2. order) : 0.4907883E-01  (-0.6185625E-03)
 number of electron     674.0000015 magnetization      26.4773794
 augmentation part      200.0119440 magnetization      20.4969083

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   280,
 dipolmoment           0.000000      0.000000      0.761892 electrons x Angstroem
 Tr[quadrupol]    -14397.719398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.016982 eV
 added-field ion interaction         84.253363 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65128E+00    rms(broyden)= 0.65128E+00
  rms(prec ) = 0.77096E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  4.7917  2.2526  1.2384  1.3590  1.3590  0.6861  0.6861  0.6897  0.6897  0.5042
  0.3756  0.3756  0.1264  0.2808  0.2808  0.2834  0.2834  0.2411  0.2330  0.1913
  0.1872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1437.88856488
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399597.96887044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.50681818
  PAW double counting   =     61966.59076091   -60344.03309034
  entropy T*S    EENTRO =        -0.02323221
  eigenvalues    EBANDS =     -2608.02502839
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -409.71753704 eV

  energy without entropy =     -409.69430483  energy(sigma->0) =     -409.70979297


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




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


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

 eigenvalue-minimisations  : 11319
 total energy-change (2. order) : 0.3499314E+00  (-0.3376035E-02)
 number of electron     674.0000015 magnetization      28.8366394
 augmentation part      200.0302763 magnetization      22.1879932

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   269,
 dipolmoment           0.000000      0.000000      0.767840 electrons x Angstroem
 Tr[quadrupol]    -14395.976653

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.017248 eV
 added-field ion interaction         59.710771 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66496E+00    rms(broyden)= 0.66496E+00
  rms(prec ) = 0.79918E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8723
  4.8306  2.6489  2.2484  1.3439  1.3439  0.6986  0.6986  0.7044  0.7044  0.5246
  0.5246  0.4441  0.3755  0.3755  0.1264  0.2948  0.2672  0.2378  0.2378  0.1906
  0.1906  0.1802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1413.34570622
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399588.89238364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.84703813
  PAW double counting   =     61990.59467199   -60368.03801717
  entropy T*S    EENTRO =        -0.02444572
  eigenvalues    EBANDS =     -2592.54671585
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -409.36760567 eV

  energy without entropy =     -409.34315995  energy(sigma->0) =     -409.35945710


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




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


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

 eigenvalue-minimisations  : 12775
 total energy-change (2. order) : 0.4433076E+00  (-0.7493752E-02)
 number of electron     674.0000015 magnetization      33.2745910
 augmentation part      200.0491314 magnetization      25.3814065

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000      0.830086 electrons x Angstroem
 Tr[quadrupol]    -14394.221218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.020158 eV
 added-field ion interaction         49.691261 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68011E+00    rms(broyden)= 0.68011E+00
  rms(prec ) = 0.82502E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0321
  5.8443  5.1609  2.3413  1.3779  1.3779  0.8479  0.8479  0.6923  0.6923  0.6300
  0.6300  0.4928  0.3751  0.3751  0.1264  0.3230  0.3230  0.2452  0.2452  0.2365
  0.1913  0.1887  0.1729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1403.32328691
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399573.91000127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       347.39368996
  PAW double counting   =     62015.61543835   -60393.01099864
  entropy T*S    EENTRO =        -0.02340959
  eigenvalues    EBANDS =     -2597.65884419
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -408.92429809 eV

  energy without entropy =     -408.90088851  energy(sigma->0) =     -408.91649490


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




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


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

 eigenvalue-minimisations  : 14741
 total energy-change (2. order) : 0.4867580E+00  (-0.1701165E-01)
 number of electron     674.0000015 magnetization      32.5653861
 augmentation part      200.0403166 magnetization      22.8517054

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   260,
 dipolmoment           0.000000      0.000000      0.955446 electrons x Angstroem
 Tr[quadrupol]    -14392.708352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.026706 eV
 added-field ion interaction         48.643592 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61803E+00    rms(broyden)= 0.61803E+00
  rms(prec ) = 0.69460E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9707
  5.2436  5.2170  2.3319  1.3805  1.3805  0.8438  0.8438  0.6932  0.6932  0.6251
  0.6251  0.4975  0.3751  0.3751  0.1264  0.3235  0.3235  0.2453  0.2453  0.2365
  0.1913  0.1886  0.1729  0.1175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1402.26906929
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399557.63461766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       348.18445917
  PAW double counting   =     62036.43102924   -60413.59960683
  entropy T*S    EENTRO =        -0.00799577
  eigenvalues    EBANDS =     -2613.42641795
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -408.43754013 eV

  energy without entropy =     -408.42954436  energy(sigma->0) =     -408.43487487


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




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


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

 eigenvalue-minimisations  : 10359
 total energy-change (2. order) :-0.7737875E+00  (-0.5616306E-03)
 number of electron     674.0000015 magnetization      21.2078304
 augmentation part      200.0344995 magnetization      11.6907469

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000      0.921683 electrons x Angstroem
 Tr[quadrupol]    -14392.854497

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.024852 eV
 added-field ion interaction         44.174691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61550E+00    rms(broyden)= 0.61550E+00
  rms(prec ) = 0.70053E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0228
  8.1994  2.2878  2.0507  2.0507  1.4720  1.4720  0.8695  0.8695  0.6903  0.6903
  0.6938  0.5450  0.5450  0.3750  0.3750  0.1264  0.3550  0.3222  0.3010  0.2457
  0.2440  0.2364  0.1913  0.1885  0.1729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1397.80202248
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399561.90149385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       347.39440353
  PAW double counting   =     62029.55008808   -60406.71665496
  entropy T*S    EENTRO =        -0.00844126
  eigenvalues    EBANDS =     -2604.67779203
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -409.21132764 eV

  energy without entropy =     -409.20288638  energy(sigma->0) =     -409.20851389


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




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


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

 eigenvalue-minimisations  : 17497
 total energy-change (2. order) :-0.3269204E+01  (-0.1500959E+00)
 number of electron     674.0000015 magnetization      14.1133505
 augmentation part      199.8981825 magnetization       9.6507594

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   251,
 dipolmoment           0.000000      0.000000      0.395679 electrons x Angstroem
 Tr[quadrupol]    -14398.553324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004580 eV
 added-field ion interaction          9.519768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68039E+00    rms(broyden)= 0.68036E+00
  rms(prec ) = 0.72278E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1069
 10.2639  2.4387  2.4387  2.2744  1.5096  1.5096  0.8925  0.8925  0.6896  0.6896
  0.6304  0.6304  0.3751  0.3751  0.4490  0.4490  0.1264  0.3512  0.3114  0.2475
  0.2443  0.2361  0.1912  0.1884  0.2012  0.1731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.16737191
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399660.02515891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       344.26333394
  PAW double counting   =     61893.70367530   -60270.81399198
  entropy T*S    EENTRO =        -0.01951233
  eigenvalues    EBANDS =     -2472.10278979
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -412.48053150 eV

  energy without entropy =     -412.46101917  energy(sigma->0) =     -412.47402739


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




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


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

 eigenvalue-minimisations  : 16781
 total energy-change (2. order) :-0.1669910E+01  (-0.4235352E-01)
 number of electron     674.0000015 magnetization       5.3283461
 augmentation part      199.8335834 magnetization       3.1584361

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   250,
 dipolmoment           0.000000      0.000000      0.123302 electrons x Angstroem
 Tr[quadrupol]    -14403.224575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000445 eV
 added-field ion interaction          2.598667 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56658E+00    rms(broyden)= 0.56655E+00
  rms(prec ) = 0.59444E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1537
 12.0234  2.5981  2.5981  2.2460  1.5336  1.5336  0.8940  0.8940  0.6894  0.6894
  0.6472  0.6472  0.3753  0.3753  0.4396  0.4396  0.3657  0.1264  0.3067  0.2696
  0.2442  0.2360  0.2360  0.1727  0.1911  0.1884  0.1884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1356.25040605
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399728.70468901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       342.74726888
  PAW double counting   =     61823.75962999   -60200.75510319
  entropy T*S    EENTRO =         0.01244217
  eigenvalues    EBANDS =     -2396.80693686
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -414.15044161 eV

  energy without entropy =     -414.16288378  energy(sigma->0) =     -414.15458900


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




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


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

 eigenvalue-minimisations  : 16483
 total energy-change (2. order) :-0.1401188E+01  (-0.3855246E-01)
 number of electron     674.0000015 magnetization       5.0148784
 augmentation part      199.8187159 magnetization       4.1854425

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   250,
 dipolmoment           0.000000      0.000000     -0.202438 electrons x Angstroem
 Tr[quadrupol]    -14408.620708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001199 eV
 added-field ion interaction         -4.266522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50271E+00    rms(broyden)= 0.50270E+00
  rms(prec ) = 0.60827E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1424
 12.4866  2.5936  2.5936  2.1999  1.5484  1.5484  0.8308  0.8308  0.6885  0.6885
  0.6398  0.6398  0.5752  0.3933  0.3933  0.3745  0.3745  0.3728  0.1264  0.3189
  0.3120  0.2477  0.2429  0.2366  0.1913  0.1886  0.1728  0.1778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1349.38446339
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399801.58967341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.55622898
  PAW double counting   =     61768.70685778   -60145.76320385
  entropy T*S    EENTRO =         0.00724122
  eigenvalues    EBANDS =     -2317.20008414
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.55162968 eV

  energy without entropy =     -415.55887090  energy(sigma->0) =     -415.55404342


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




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


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

 eigenvalue-minimisations  : 12064
 total energy-change (2. order) : 0.3385259E+00  (-0.1984959E-02)
 number of electron     674.0000015 magnetization       5.4022460
 augmentation part      199.8242654 magnetization       4.6833198

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   250,
 dipolmoment           0.000000      0.000000     -0.250559 electrons x Angstroem
 Tr[quadrupol]    -14408.652279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001837 eV
 added-field ion interaction         -5.280699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37347E+00    rms(broyden)= 0.37347E+00
  rms(prec ) = 0.42703E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2068
 14.0287  2.7328  2.7328  2.1581  1.5948  1.5948  0.9495  0.9495  0.6935  0.6935
  0.7350  0.7350  0.6018  0.5267  0.5267  0.4650  0.3750  0.3750  0.3565  0.1264
  0.3110  0.2815  0.2445  0.2445  0.2363  0.1913  0.1885  0.1725  0.1747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1348.36964785
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399798.31636302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.77646211
  PAW double counting   =     61796.21749528   -60173.54220460
  entropy T*S    EENTRO =         0.00602694
  eigenvalues    EBANDS =     -2319.07070874
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.21310382 eV

  energy without entropy =     -415.21913076  energy(sigma->0) =     -415.21511280


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




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


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

 eigenvalue-minimisations  : 14406
 total energy-change (2. order) :-0.5883971E+00  (-0.6099860E-02)
 number of electron     674.0000015 magnetization       3.3843480
 augmentation part      199.8619735 magnetization       2.6154214

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   250,
 dipolmoment           0.000000      0.000000     -0.291580 electrons x Angstroem
 Tr[quadrupol]    -14408.640592

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002487 eV
 added-field ion interaction         -6.145256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33621E+00    rms(broyden)= 0.33620E+00
  rms(prec ) = 0.38145E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2712
 16.3260  2.7417  2.7417  1.9762  1.7287  1.7287  1.0780  1.0780  0.8356  0.8356
  0.6917  0.6917  0.5861  0.5861  0.4745  0.4745  0.3750  0.3750  0.1264  0.3573
  0.3234  0.3070  0.2486  0.2358  0.2428  0.2428  0.1913  0.1885  0.1724  0.1745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1347.50444049
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399787.97781428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.08823463
  PAW double counting   =     61845.20029867   -60223.00630704
  entropy T*S    EENTRO =         0.00470317
  eigenvalues    EBANDS =     -2327.96159697
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.80150096 eV

  energy without entropy =     -415.80620414  energy(sigma->0) =     -415.80306869


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




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


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

 eigenvalue-minimisations  : 14523
 total energy-change (2. order) :-0.2444651E+00  (-0.6657877E-02)
 number of electron     674.0000015 magnetization       1.8290970
 augmentation part      199.9215366 magnetization       1.5062288

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   250,
 dipolmoment           0.000000      0.000000     -0.367721 electrons x Angstroem
 Tr[quadrupol]    -14410.024712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003956 eV
 added-field ion interaction         -7.749972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36451E+00    rms(broyden)= 0.36451E+00
  rms(prec ) = 0.45084E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3035
 18.0141  2.6753  2.6753  1.9722  1.9722  1.6157  1.1314  1.1314  0.9190  0.9190
  0.6908  0.6908  0.5976  0.5976  0.4628  0.4628  0.3749  0.3749  0.3815  0.3815
  0.1264  0.3067  0.2797  0.2451  0.2451  0.2360  0.1913  0.1885  0.2015  0.1725
  0.1742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1345.89825606
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399794.49886584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       340.71480633
  PAW double counting   =     61868.32214545   -60246.68661098
  entropy T*S    EENTRO =         0.00749629
  eigenvalues    EBANDS =     -2319.14973371
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.04596604 eV

  energy without entropy =     -416.05346233  energy(sigma->0) =     -416.04846480


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




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


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

 eigenvalue-minimisations  : 13132
 total energy-change (2. order) : 0.1819412E-01  (-0.3396650E-02)
 number of electron     674.0000015 magnetization       1.2079741
 augmentation part      199.9774953 magnetization       1.1810482

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   261,
 dipolmoment           0.000000      0.000000     -0.454750 electrons x Angstroem
 Tr[quadrupol]    -14410.432547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006050 eV
 added-field ion interaction        -24.508999 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30154E+00    rms(broyden)= 0.30154E+00
  rms(prec ) = 0.38319E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3447
 19.7129  2.6004  2.6004  2.1981  2.1981  1.4180  1.2268  1.2268  0.9870  0.9870
  0.6905  0.6905  0.6307  0.6307  0.5673  0.4494  0.4494  0.3748  0.3748  0.3763
  0.1264  0.3092  0.3092  0.2694  0.2447  0.2447  0.2363  0.1913  0.1885  0.1745
  0.1745  0.1708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1329.13713546
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399793.58061784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       340.54966754
  PAW double counting   =     61881.28231440   -60260.09216956
  entropy T*S    EENTRO =         0.00312269
  eigenvalues    EBANDS =     -2302.67376497
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.02777192 eV

  energy without entropy =     -416.03089461  energy(sigma->0) =     -416.02881282


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




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


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

 eigenvalue-minimisations  : 12042
 total energy-change (2. order) :-0.2335127E+00  (-0.1901513E-02)
 number of electron     674.0000015 magnetization       1.1871678
 augmentation part      200.0213510 magnetization       1.2679474

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   266,
 dipolmoment           0.000000      0.000000     -0.426681 electrons x Angstroem
 Tr[quadrupol]    -14409.963896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.005326 eV
 added-field ion interaction        -29.361477 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26972E+00    rms(broyden)= 0.26972E+00
  rms(prec ) = 0.35113E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3583
 20.7058  2.5535  2.5535  2.2511  2.2511  1.5040  1.3183  1.3183  0.9916  0.9916
  0.6908  0.6908  0.6724  0.6724  0.6075  0.4590  0.4590  0.3748  0.3748  0.4138
  0.1264  0.3550  0.3091  0.3091  0.2363  0.2445  0.2445  0.2497  0.1913  0.1885
  0.1746  0.1729  0.1682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1324.28538099
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399779.76729676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       340.15486363
  PAW double counting   =     61891.04020654   -60270.13043066
  entropy T*S    EENTRO =         0.00421632
  eigenvalues    EBANDS =     -2311.19476508
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.26128465 eV

  energy without entropy =     -416.26550097  energy(sigma->0) =     -416.26269009


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




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


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

 eigenvalue-minimisations  : 11225
 total energy-change (2. order) :-0.1656928E+00  (-0.1055133E-02)
 number of electron     674.0000015 magnetization       1.1196197
 augmentation part      200.0433669 magnetization       1.1931075

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000     -0.388340 electrons x Angstroem
 Tr[quadrupol]    -14409.160259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004412 eV
 added-field ion interaction        -29.040399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22492E+00    rms(broyden)= 0.22492E+00
  rms(prec ) = 0.29211E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3527
 21.1825  2.5104  2.5104  2.2524  2.2524  1.6449  1.3517  1.3517  1.0134  1.0134
  0.6917  0.6917  0.7199  0.7199  0.5312  0.5312  0.4855  0.4855  0.3749  0.3749
  0.3581  0.3581  0.1264  0.3074  0.2831  0.2362  0.2457  0.2457  0.2455  0.1913
  0.1885  0.1746  0.1729  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1324.60737321
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399759.59771084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.87042995
  PAW double counting   =     61891.02879672   -60270.15141483
  entropy T*S    EENTRO =         0.00319829
  eigenvalues    EBANDS =     -2331.53419031
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.42697744 eV

  energy without entropy =     -416.43017572  energy(sigma->0) =     -416.42804353


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




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


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

 eigenvalue-minimisations  : 10655
 total energy-change (2. order) :-0.1266693E+00  (-0.5099597E-03)
 number of electron     674.0000015 magnetization       1.1475917
 augmentation part      200.0587309 magnetization       1.2123000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000     -0.359685 electrons x Angstroem
 Tr[quadrupol]    -14408.580460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003785 eV
 added-field ion interaction        -26.897555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18977E+00    rms(broyden)= 0.18977E+00
  rms(prec ) = 0.24235E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3349
 21.3656  2.4916  2.4916  2.2539  2.2539  1.7889  1.3506  1.3506  1.0183  1.0183
  0.6921  0.6921  0.7616  0.7616  0.5378  0.5378  0.4866  0.4866  0.3749  0.3749
  0.3978  0.3978  0.1264  0.3008  0.2964  0.2640  0.2447  0.2447  0.2362  0.2262
  0.1913  0.1885  0.1746  0.1728  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1326.75084396
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399743.15910443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.66860669
  PAW double counting   =     61885.61652323   -60264.70555278
  entropy T*S    EENTRO =         0.00345733
  eigenvalues    EBANDS =     -2350.07496112
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.55364676 eV

  energy without entropy =     -416.55710409  energy(sigma->0) =     -416.55479920


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




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


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

 eigenvalue-minimisations  : 10745
 total energy-change (2. order) :-0.1298554E+00  (-0.4050972E-03)
 number of electron     674.0000015 magnetization       1.1596151
 augmentation part      200.0726671 magnetization       1.1959030

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000     -0.323491 electrons x Angstroem
 Tr[quadrupol]    -14407.980221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003061 eV
 added-field ion interaction        -24.190933 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16082E+00    rms(broyden)= 0.16082E+00
  rms(prec ) = 0.20253E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3311
 21.5752  2.4688  2.4688  2.3665  2.3665  1.9163  1.3283  1.3283  1.0245  1.0245
  0.8539  0.8539  0.6911  0.6911  0.6383  0.6383  0.5349  0.4588  0.4588  0.3748
  0.3748  0.3779  0.1264  0.3145  0.3145  0.2993  0.2363  0.2441  0.2441  0.2475
  0.1913  0.1885  0.1830  0.1742  0.1729  0.1679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1329.45818903
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399727.05980360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.47759318
  PAW double counting   =     61882.53742461   -60261.60217637
  entropy T*S    EENTRO =         0.00290285
  eigenvalues    EBANDS =     -2368.84417223
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.68350216 eV

  energy without entropy =     -416.68640501  energy(sigma->0) =     -416.68446978


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




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


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

 eigenvalue-minimisations  : 11342
 total energy-change (2. order) :-0.1200699E+00  (-0.5460740E-03)
 number of electron     674.0000015 magnetization       1.3303896
 augmentation part      200.0914327 magnetization       1.3333646

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000     -0.266507 electrons x Angstroem
 Tr[quadrupol]    -14407.178098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002078 eV
 added-field ion interaction        -19.929616 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13759E+00    rms(broyden)= 0.13759E+00
  rms(prec ) = 0.17310E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3415
 21.7917  2.6461  2.6461  2.4667  2.4667  2.0531  1.3413  1.3413  1.0142  1.0142
  1.0276  1.0276  0.6910  0.6910  0.6826  0.6826  0.5790  0.4643  0.4643  0.3748
  0.3748  0.3847  0.1264  0.3523  0.3102  0.3102  0.2752  0.2363  0.2448  0.2448
  0.2442  0.1913  0.1885  0.1745  0.1732  0.1701  0.1672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1333.72049036
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399705.27458867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.27914993
  PAW double counting   =     61881.88963956   -60260.95215210
  entropy T*S    EENTRO =         0.00284031
  eigenvalues    EBANDS =     -2394.81549186
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.80357211 eV

  energy without entropy =     -416.80641241  energy(sigma->0) =     -416.80451888


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




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


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

 eigenvalue-minimisations  : 12392
 total energy-change (2. order) :-0.1484059E+00  (-0.1060200E-02)
 number of electron     674.0000015 magnetization       1.4890431
 augmentation part      200.1183795 magnetization       1.4083124

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   266,
 dipolmoment           0.000000      0.000000     -0.162217 electrons x Angstroem
 Tr[quadrupol]    -14405.821411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000770 eV
 added-field ion interaction        -11.162744 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10617E+00    rms(broyden)= 0.10617E+00
  rms(prec ) = 0.13668E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3414
 21.8426  2.8426  2.8426  2.4670  2.4670  2.1521  1.4165  1.4165  1.0734  1.0734
  1.0484  1.0484  0.6911  0.6911  0.6983  0.6983  0.5327  0.5327  0.4710  0.4710
  0.3748  0.3748  0.3617  0.3617  0.1264  0.3035  0.3035  0.2620  0.2362  0.2443
  0.2432  0.2432  0.1913  0.1885  0.1745  0.1730  0.1693  0.1663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1342.48866998
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399668.26777030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       339.01028069
  PAW double counting   =     61887.49292638   -60266.58593251
  entropy T*S    EENTRO =         0.00251996
  eigenvalues    EBANDS =     -2440.43921259
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -416.95197802 eV

  energy without entropy =     -416.95449799  energy(sigma->0) =     -416.95281801


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




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


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

 eigenvalue-minimisations  : 11747
 total energy-change (2. order) :-0.1243136E+00  (-0.6153420E-03)
 number of electron     674.0000015 magnetization       1.4852281
 augmentation part      200.1387915 magnetization       1.3310568

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   263,
 dipolmoment           0.000000      0.000000     -0.079437 electrons x Angstroem
 Tr[quadrupol]    -14404.664170

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000185 eV
 added-field ion interaction         -4.755329 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89570E-01    rms(broyden)= 0.89568E-01
  rms(prec ) = 0.11667E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3430
 21.8723  3.0349  3.0349  2.4715  2.4715  2.3000  1.5170  1.5170  1.1102  1.1102
  1.0559  1.0559  0.6912  0.6912  0.7281  0.7281  0.6041  0.6041  0.4685  0.4685
  0.3748  0.3748  0.3824  0.3754  0.1264  0.3251  0.3012  0.3012  0.2517  0.2363
  0.2444  0.2444  0.2417  0.1913  0.1885  0.1745  0.1730  0.1691  0.1662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1348.89667063
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399639.18182330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.80215942
  PAW double counting   =     61894.94985961   -60274.08420311
  entropy T*S    EENTRO =         0.00243664
  eigenvalues    EBANDS =     -2475.80793189
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.07629163 eV

  energy without entropy =     -417.07872827  energy(sigma->0) =     -417.07710384


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




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


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

 eigenvalue-minimisations  : 12842
 total energy-change (2. order) :-0.1373279E+00  (-0.1304926E-02)
 number of electron     674.0000015 magnetization       1.1742665
 augmentation part      200.1674977 magnetization       0.9532398

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   261,
 dipolmoment           0.000000      0.000000      0.045761 electrons x Angstroem
 Tr[quadrupol]    -14402.672380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000061 eV
 added-field ion interaction          2.466308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60535E-01    rms(broyden)= 0.60531E-01
  rms(prec ) = 0.75881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3731
 22.0601  4.2181  2.4931  2.4931  2.6239  2.6239  1.9582  1.5069  1.1734  1.1734
  1.0084  1.0084  0.6912  0.6912  0.7801  0.7801  0.6816  0.6816  0.5505  0.4672
  0.4672  0.3748  0.3748  0.3660  0.3660  0.1264  0.3091  0.3091  0.2883  0.2522
  0.2444  0.2444  0.2362  0.2390  0.1913  0.1885  0.1745  0.1730  0.1691  0.1662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1356.11843017
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399592.77731208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.54230558
  PAW double counting   =     61905.48305350   -60284.67695195
  entropy T*S    EENTRO =         0.00227221
  eigenvalues    EBANDS =     -2529.25195733
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.21361954 eV

  energy without entropy =     -417.21589175  energy(sigma->0) =     -417.21437694


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




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


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

 eigenvalue-minimisations  : 12814
 total energy-change (2. order) :-0.8333707E-01  (-0.1317248E-02)
 number of electron     674.0000015 magnetization       0.7413327
 augmentation part      200.1923006 magnetization       0.5290560

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000      0.155797 electrons x Angstroem
 Tr[quadrupol]    -14400.647699

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000710 eV
 added-field ion interaction          5.607729 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39864E-01    rms(broyden)= 0.39858E-01
  rms(prec ) = 0.42647E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4024
 22.2797  6.0208  2.5014  2.5014  2.5417  2.5417  2.1967  1.4384  1.2147  1.2147
  0.9949  0.9949  0.8755  0.6912  0.6912  0.7451  0.7451  0.6177  0.6177  0.4669
  0.4669  0.3748  0.3748  0.3728  0.3728  0.1264  0.3502  0.3055  0.3055  0.2795
  0.2496  0.2447  0.2447  0.2361  0.2389  0.1913  0.1885  0.1745  0.1730  0.1691
  0.1662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1359.25920298
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399548.68985088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.35599513
  PAW double counting   =     61919.16686502   -60298.44718012
  entropy T*S    EENTRO =         0.00214409
  eigenvalues    EBANDS =     -2576.29067319
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.29695661 eV

  energy without entropy =     -417.29910070  energy(sigma->0) =     -417.29767131


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




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


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

 eigenvalue-minimisations  : 11616
 total energy-change (2. order) :-0.4785992E-01  (-0.5322100E-03)
 number of electron     674.0000015 magnetization       0.5263333
 augmentation part      200.2009445 magnetization       0.3843853

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000      0.200208 electrons x Angstroem
 Tr[quadrupol]    -14399.558763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001173 eV
 added-field ion interaction          6.011563 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32635E-01    rms(broyden)= 0.32632E-01
  rms(prec ) = 0.35057E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3927
 22.3354  6.4292  2.5037  2.5037  2.5152  2.5152  2.2480  1.4463  1.2545  1.2545
  0.9825  0.9825  0.9432  0.6912  0.6912  0.7325  0.7325  0.5788  0.5350  0.5350
  0.4665  0.4665  0.3748  0.3748  0.4262  0.1264  0.3612  0.3271  0.3055  0.3055
  0.2756  0.2478  0.2444  0.2444  0.2361  0.2393  0.1913  0.1885  0.1745  0.1730
  0.1691  0.1662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1359.66257383
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399525.99835747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.26312522
  PAW double counting   =     61929.37923226   -60308.72672452
  entropy T*S    EENTRO =         0.00174234
  eigenvalues    EBANDS =     -2599.27294856
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.34481652 eV

  energy without entropy =     -417.34655887  energy(sigma->0) =     -417.34539730


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




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


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

 eigenvalue-minimisations  : 10633
 total energy-change (2. order) :-0.2812396E-01  (-0.1186866E-03)
 number of electron     674.0000015 magnetization       0.2490264
 augmentation part      200.2000946 magnetization       0.1562915

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   252,
 dipolmoment           0.000000      0.000000      0.203741 electrons x Angstroem
 Tr[quadrupol]    -14399.310436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001214 eV
 added-field ion interaction          5.509770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27163E-01    rms(broyden)= 0.27163E-01
  rms(prec ) = 0.28977E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4010
 22.4765  6.8606  2.5068  2.5068  2.4831  2.4831  2.3240  1.3841  1.3345  1.3345
  1.1145  0.9951  0.9951  0.6912  0.6912  0.7890  0.7890  0.6610  0.6610  0.6264
  0.5188  0.4674  0.4674  0.3748  0.3748  0.3638  0.3638  0.1264  0.3278  0.3024
  0.3024  0.2714  0.2489  0.2443  0.2443  0.2362  0.2385  0.1913  0.1885  0.1745
  0.1730  0.1691  0.1662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1359.16073926
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399521.69877237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.23331205
  PAW double counting   =     61932.25145955   -60311.61453067
  entropy T*S    EENTRO =         0.00171112
  eigenvalues    EBANDS =     -2603.05339980
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.37294049 eV

  energy without entropy =     -417.37465161  energy(sigma->0) =     -417.37351086


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




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


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

 eigenvalue-minimisations  : 11441
 total energy-change (2. order) :-0.7486618E-01  (-0.2602064E-03)
 number of electron     674.0000015 magnetization      -0.0337638
 augmentation part      200.1967618 magnetization      -0.0570112

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   267,
 dipolmoment           0.000000      0.000000      0.210037 electrons x Angstroem
 Tr[quadrupol]    -14399.398943

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001291 eV
 added-field ion interaction         15.080071 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23501E-01    rms(broyden)= 0.23500E-01
  rms(prec ) = 0.27103E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4380
 22.8161  7.9444  2.5060  2.5060  2.5839  2.5839  2.4660  1.6597  1.6597  1.2200
  1.2200  1.0535  1.0535  0.8129  0.8129  0.6912  0.6912  0.6871  0.6871  0.6565
  0.6103  0.4671  0.4671  0.3748  0.3748  0.3892  0.1264  0.3601  0.3449  0.3070
  0.3070  0.2921  0.2660  0.2468  0.2447  0.2447  0.2361  0.2390  0.1913  0.1885
  0.1745  0.1730  0.1691  0.1662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1368.73096400
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399517.07208253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.16315928
  PAW double counting   =     61934.06787172   -60313.44064980
  entropy T*S    EENTRO =         0.00166361
  eigenvalues    EBANDS =     -2617.24527331
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.44780667 eV

  energy without entropy =     -417.44947028  energy(sigma->0) =     -417.44836121


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




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


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

 eigenvalue-minimisations  : 12122
 total energy-change (2. order) :-0.6979650E-01  (-0.4075278E-03)
 number of electron     674.0000015 magnetization      -0.0912400
 augmentation part      200.1922241 magnetization      -0.0454540

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   260,
 dipolmoment           0.000000      0.000000      0.205290 electrons x Angstroem
 Tr[quadrupol]    -14398.899823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001233 eV
 added-field ion interaction         10.451689 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20950E-01    rms(broyden)= 0.20948E-01
  rms(prec ) = 0.22686E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4414
 23.1121  7.3534  2.4866  2.4866  2.6383  2.1292  1.7178  1.7178  1.3289  0.9057
  0.9057  0.7601  0.7601  0.7868  0.6670  0.6670  0.5478  0.5478  0.4744  0.4744
  0.4757  0.1113  0.3846  0.3643  0.3328  0.3328  0.1662  0.1690  0.1746  0.1825
  0.1892  0.1976  0.2983  0.2983  0.2831  0.2596  0.2365  0.2395  0.2470  0.2445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1364.10263963
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399512.52843613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.09973418
  PAW double counting   =     61933.35225381   -60312.72674234
  entropy T*S    EENTRO =         0.00175039
  eigenvalues    EBANDS =     -2617.16534307
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.51760317 eV

  energy without entropy =     -417.51935356  energy(sigma->0) =     -417.51818663


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




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


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

 eigenvalue-minimisations  : 11098
 total energy-change (2. order) :-0.8852892E-02  (-0.1219408E-03)
 number of electron     674.0000015 magnetization       0.1445568
 augmentation part      200.1817110 magnetization       0.2048930

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   257,
 dipolmoment           0.000000      0.000000      0.171495 electrons x Angstroem
 Tr[quadrupol]    -14399.079858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000860 eV
 added-field ion interaction          7.196107 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15941E-01    rms(broyden)= 0.15939E-01
  rms(prec ) = 0.17919E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4671
 22.7237  8.9674  2.5046  2.5046  2.6348  2.2255  2.2255  1.4756  1.4756  0.8979
  0.8979  0.9993  0.7454  0.7454  0.7132  0.7132  0.5867  0.5567  0.5567  0.4759
  0.4759  0.1127  0.3872  0.3872  0.3528  0.3334  0.1662  0.1690  0.1746  0.1825
  0.1893  0.1979  0.3091  0.2985  0.2985  0.2742  0.2516  0.2365  0.2391  0.2452
  0.2452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1360.84743034
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399520.30346462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.12159350
  PAW double counting   =     61925.56689536   -60304.87411831
  entropy T*S    EENTRO =         0.00182322
  eigenvalues    EBANDS =     -2606.23315591
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.52645606 eV

  energy without entropy =     -417.52827928  energy(sigma->0) =     -417.52706380


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




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


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

 eigenvalue-minimisations  : 11611
 total energy-change (2. order) :-0.4501784E-01  (-0.1650072E-03)
 number of electron     674.0000015 magnetization       0.0640993
 augmentation part      200.1739468 magnetization       0.0601489

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.168879 electrons x Angstroem
 Tr[quadrupol]    -14398.846098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000834 eV
 added-field ion interaction          6.582462 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17139E-01    rms(broyden)= 0.17139E-01
  rms(prec ) = 0.23224E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4663
 22.8843  9.4408  2.4538  2.4538  2.6346  2.2163  2.2163  1.6011  1.6011  0.8988
  0.8988  1.0350  0.7781  0.7781  0.7591  0.7591  0.5668  0.5668  0.5704  0.4773
  0.4773  0.4953  0.1145  0.3941  0.3647  0.3524  0.1662  0.1689  0.1746  0.1824
  0.1895  0.1982  0.3232  0.3110  0.2979  0.2979  0.2736  0.2365  0.2481  0.2456
  0.2447  0.2397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1360.23381136
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399518.07584442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.08650113
  PAW double counting   =     61925.12679465   -60304.40318045
  entropy T*S    EENTRO =         0.00165533
  eigenvalues    EBANDS =     -2607.88775186
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.57147390 eV

  energy without entropy =     -417.57312923  energy(sigma->0) =     -417.57202567


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




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


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

 eigenvalue-minimisations  : 10557
 total energy-change (2. order) :-0.3028133E-01  (-0.3251395E-04)
 number of electron     674.0000015 magnetization      -0.0555512
 augmentation part      200.1739420 magnetization      -0.0526528

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.160225 electrons x Angstroem
 Tr[quadrupol]    -14398.888171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000751 eV
 added-field ion interaction          6.245180 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98192E-02    rms(broyden)= 0.98189E-02
  rms(prec ) = 0.13380E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4711
 23.0314  9.8945  2.4453  2.4453  2.6549  2.3055  2.3055  1.7157  1.7157  0.9031
  0.9031  0.9489  0.9489  0.7636  0.7636  0.7284  0.6415  0.6415  0.4803  0.4803
  0.5514  0.4900  0.4900  0.1075  0.3891  0.3770  0.3461  0.1662  0.1691  0.1746
  0.1808  0.1893  0.1964  0.3145  0.3145  0.2968  0.2968  0.2735  0.2364  0.2396
  0.2495  0.2449  0.2449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1359.89661287
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399519.00742350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.05653767
  PAW double counting   =     61923.12265711   -60302.39540665
  entropy T*S    EENTRO =         0.00168441
  eigenvalues    EBANDS =     -2606.62295750
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.60175523 eV

  energy without entropy =     -417.60343964  energy(sigma->0) =     -417.60231670


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




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


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

 eigenvalue-minimisations  : 10878
 total energy-change (2. order) :-0.3262836E-01  (-0.3666472E-04)
 number of electron     674.0000015 magnetization      -0.0298023
 augmentation part      200.1760064 magnetization      -0.0071810

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.146642 electrons x Angstroem
 Tr[quadrupol]    -14398.952019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000629 eV
 added-field ion interaction          5.715712 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10967E-01    rms(broyden)= 0.10967E-01
  rms(prec ) = 0.14752E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4906
 22.8206 10.8906  2.4405  2.4405  2.7439  2.6331  2.6331  1.7098  1.7098  0.9038
  0.9038  0.9892  0.9892  0.8174  0.8174  0.7962  0.7962  0.5621  0.5621  0.5441
  0.5441  0.4957  0.4957  0.1067  0.3935  0.3665  0.3665  0.1662  0.1691  0.1746
  0.1808  0.1893  0.1964  0.3308  0.3196  0.2983  0.2983  0.3016  0.2728  0.2368
  0.2395  0.2491  0.2448  0.2448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1359.36726696
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399520.24872819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       338.02345694
  PAW double counting   =     61920.61918133   -60299.89456569
  entropy T*S    EENTRO =         0.00179346
  eigenvalues    EBANDS =     -2604.84932877
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.63438359 eV

  energy without entropy =     -417.63617706  energy(sigma->0) =     -417.63498142


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




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


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

 eigenvalue-minimisations  : 11331
 total energy-change (2. order) :-0.3563379E-01  (-0.4246476E-04)
 number of electron     674.0000015 magnetization      -0.0292135
 augmentation part      200.1762418 magnetization      -0.0153982

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   266,
 dipolmoment           0.000000      0.000000      0.140293 electrons x Angstroem
 Tr[quadrupol]    -14399.141025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000576 eV
 added-field ion interaction          9.654063 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11378E-01    rms(broyden)= 0.11378E-01
  rms(prec ) = 0.16256E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3771
 18.3612  8.3953  2.5817  2.5817  2.3396  2.3194  2.3194  1.5071  1.5071  0.8814
  0.8814  0.9818  0.9818  0.8411  0.6872  0.5438  0.5438  0.5693  0.5693  0.0738
  0.4570  0.4570  0.4075  0.3739  0.3510  0.1661  0.1686  0.1742  0.1862  0.1928
  0.3170  0.3170  0.2103  0.2940  0.2940  0.2729  0.2389  0.2495  0.2448  0.2448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1363.30567157
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399520.83245267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.99092947
  PAW double counting   =     61919.07831621   -60298.35005280
  entropy T*S    EENTRO =         0.00182169
  eigenvalues    EBANDS =     -2608.21079123
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.67001739 eV

  energy without entropy =     -417.67183908  energy(sigma->0) =     -417.67062462


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




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


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

 eigenvalue-minimisations  : 10028
 total energy-change (2. order) :-0.2528563E-02  (-0.9841457E-05)
 number of electron     674.0000015 magnetization       0.0068089
 augmentation part      200.1757939 magnetization       0.0204574

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   272,
 dipolmoment           0.000000      0.000000      0.136147 electrons x Angstroem
 Tr[quadrupol]    -14399.343835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000542 eV
 added-field ion interaction         11.806014 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51307E-02    rms(broyden)= 0.51302E-02
  rms(prec ) = 0.60361E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3932
 18.2407  9.5220  2.5959  2.5959  2.4271  2.4271  2.3670  1.7049  1.3011  1.3011
  0.8678  0.8678  0.9404  0.7722  0.7722  0.6504  0.5461  0.5461  0.5375  0.5375
  0.0701  0.4834  0.3862  0.3862  0.3701  0.3511  0.1661  0.1742  0.1682  0.1848
  0.1911  0.2104  0.3149  0.3149  0.2984  0.2723  0.2389  0.2449  0.2449  0.2492
  0.2810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1365.45765528
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399522.84718626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.98949972
  PAW double counting   =     61920.70512178   -60299.99213838
  entropy T*S    EENTRO =         0.00179353
  eigenvalues    EBANDS =     -2608.33383199
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.67254595 eV

  energy without entropy =     -417.67433949  energy(sigma->0) =     -417.67314380


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




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


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

 eigenvalue-minimisations  : 10477
 total energy-change (2. order) :-0.1387020E-01  (-0.2160189E-04)
 number of electron     674.0000015 magnetization       0.0222241
 augmentation part      200.1748945 magnetization       0.0253330

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   267,
 dipolmoment           0.000000      0.000000      0.125454 electrons x Angstroem
 Tr[quadrupol]    -14399.276472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000460 eV
 added-field ion interaction          9.007281 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55155E-02    rms(broyden)= 0.55152E-02
  rms(prec ) = 0.78605E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4061
 18.2045 10.1993  2.5921  2.5921  2.5611  2.5334  2.5334  1.8352  1.4098  1.4098
  0.8734  0.8734  0.9177  0.7959  0.7959  0.7292  0.5451  0.5451  0.5671  0.5671
  0.5190  0.0687  0.4059  0.3746  0.3746  0.3680  0.1682  0.1661  0.1743  0.1846
  0.2040  0.1911  0.3310  0.3195  0.3109  0.2957  0.2753  0.2679  0.2390  0.2492
  0.2449  0.2449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1362.65900474
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399524.02735066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97826982
  PAW double counting   =     61920.56949359   -60299.85444265
  entropy T*S    EENTRO =         0.00177048
  eigenvalues    EBANDS =     -2604.35970183
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.68641615 eV

  energy without entropy =     -417.68818663  energy(sigma->0) =     -417.68700631


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




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


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

 eigenvalue-minimisations  :  9376
 total energy-change (2. order) :-0.4294467E-02  (-0.9994208E-05)
 number of electron     674.0000015 magnetization       0.0289381
 augmentation part      200.1747595 magnetization       0.0267733

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   268,
 dipolmoment           0.000000      0.000000      0.118229 electrons x Angstroem
 Tr[quadrupol]    -14399.354815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000409 eV
 added-field ion interaction          8.841303 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34961E-02    rms(broyden)= 0.34958E-02
  rms(prec ) = 0.48961E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4180
 18.1270 10.9047  2.5749  2.5749  3.0561  2.4786  2.4786  2.0514  1.4520  1.4520
  0.9003  0.9003  0.9764  0.8377  0.8377  0.7375  0.5480  0.5480  0.5891  0.5891
  0.5442  0.0660  0.4234  0.3892  0.3892  0.3710  0.3469  0.1661  0.1682  0.1742
  0.1843  0.1902  0.2053  0.3163  0.3163  0.3010  0.2916  0.2749  0.2614  0.2390
  0.2491  0.2449  0.2449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1362.49307828
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399525.51890829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97629123
  PAW double counting   =     61920.10824187   -60299.39086798
  entropy T*S    EENTRO =         0.00179985
  eigenvalues    EBANDS =     -2602.70688595
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.69071062 eV

  energy without entropy =     -417.69251047  energy(sigma->0) =     -417.69131057


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




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


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

 eigenvalue-minimisations  :  8455
 total energy-change (2. order) :-0.1566264E-02  (-0.5057406E-05)
 number of electron     674.0000015 magnetization       0.0256909
 augmentation part      200.1745397 magnetization       0.0207088

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   257,
 dipolmoment           0.000000      0.000000      0.111705 electrons x Angstroem
 Tr[quadrupol]    -14399.233616

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000365 eV
 added-field ion interaction          4.687241 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22336E-02    rms(broyden)= 0.22333E-02
  rms(prec ) = 0.25072E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4057
 18.1215 11.1507  3.1781  2.5658  2.5658  2.4220  2.4220  2.1460  1.4344  1.4344
  1.1425  0.9050  0.9050  0.8007  0.8007  0.7503  0.5607  0.5607  0.5965  0.5965
  0.5994  0.0605  0.4204  0.4204  0.4285  0.3720  0.3573  0.1661  0.1682  0.1742
  0.1839  0.1899  0.2058  0.3305  0.3130  0.3130  0.3008  0.2833  0.2740  0.2390
  0.2536  0.2447  0.2447  0.2498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1358.33905984
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399526.98994313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97673485
  PAW double counting   =     61919.89354078   -60299.17519025
  entropy T*S    EENTRO =         0.00180581
  eigenvalues    EBANDS =     -2597.08482514
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.69227688 eV

  energy without entropy =     -417.69408269  energy(sigma->0) =     -417.69287882


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




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


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

 eigenvalue-minimisations  :  7062
 total energy-change (2. order) :-0.4697168E-03  (-0.1679801E-05)
 number of electron     674.0000015 magnetization       0.0231353
 augmentation part      200.1746413 magnetization       0.0185749

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   253,
 dipolmoment           0.000000      0.000000      0.110692 electrons x Angstroem
 Tr[quadrupol]    -14399.194503

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000358 eV
 added-field ion interaction          3.323710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22484E-02    rms(broyden)= 0.22481E-02
  rms(prec ) = 0.26280E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2590
 12.0734 10.4760  3.1301  2.0013  2.0013  2.5546  1.8543  1.7646  1.7646  0.9273
  0.9273  0.9581  0.7154  0.7154  0.6948  0.5500  0.5500  0.5741  0.5741  0.0546
  0.4437  0.4177  0.3709  0.3595  0.3420  0.1660  0.1682  0.1745  0.1831  0.1906
  0.3127  0.3036  0.2974  0.2780  0.2678  0.2367  0.2475  0.2475  0.2476  0.2435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1356.97553548
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399527.54568910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97702390
  PAW double counting   =     61919.78040132   -60299.06156542
  entropy T*S    EENTRO =         0.00179126
  eigenvalues    EBANDS =     -2595.16678442
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.69274660 eV

  energy without entropy =     -417.69453786  energy(sigma->0) =     -417.69334369


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




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


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

 eigenvalue-minimisations  :  6821
 total energy-change (2. order) :-0.4284715E-03  (-0.1145579E-05)
 number of electron     674.0000015 magnetization       0.0176590
 augmentation part      200.1747409 magnetization       0.0132954

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   252,
 dipolmoment           0.000000      0.000000      0.110288 electrons x Angstroem
 Tr[quadrupol]    -14399.193611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000356 eV
 added-field ion interaction          2.982504 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15913E-02    rms(broyden)= 0.15912E-02
  rms(prec ) = 0.19477E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2639
 12.2005 10.3872  3.5495  2.0343  2.0343  2.4138  1.9251  1.8239  1.8239  0.9601
  0.9601  0.9973  0.9973  0.7048  0.7048  0.6477  0.5516  0.5516  0.5485  0.0657
  0.4441  0.4441  0.4356  0.3660  0.3598  0.1661  0.1680  0.1744  0.1826  0.1913
  0.3187  0.3159  0.3141  0.2901  0.2781  0.2654  0.2367  0.2476  0.2476  0.2463
  0.2434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1356.63433205
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399527.86065221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97723676
  PAW double counting   =     61919.55909437   -60298.83876951
  entropy T*S    EENTRO =         0.00180856
  eigenvalues    EBANDS =     -2594.51276547
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.69317507 eV

  energy without entropy =     -417.69498363  energy(sigma->0) =     -417.69377793


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




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


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

 eigenvalue-minimisations  :  6573
 total energy-change (2. order) :-0.4093861E-03  (-0.8198173E-06)
 number of electron     674.0000015 magnetization       0.0053294
 augmentation part      200.1748420 magnetization       0.0016273

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   252,
 dipolmoment           0.000000      0.000000      0.109320 electrons x Angstroem
 Tr[quadrupol]    -14399.214755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000350 eV
 added-field ion interaction          2.956335 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96941E-03    rms(broyden)= 0.96914E-03
  rms(prec ) = 0.11044E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2791
 12.9415 10.2360  3.7268  2.0974  2.0974  2.3087  2.3087  1.7974  1.7974  1.3592
  1.0492  0.9074  0.9074  0.6891  0.6891  0.6793  0.5502  0.5502  0.5360  0.5360
  0.0659  0.4923  0.4244  0.3897  0.3594  0.3594  0.1661  0.1680  0.1744  0.1817
  0.1913  0.3133  0.3091  0.3091  0.2895  0.2769  0.2667  0.2367  0.2466  0.2466
  0.2463  0.2440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1356.60816925
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399528.26668980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97750977
  PAW double counting   =     61919.57429962   -60298.85383958
  entropy T*S    EENTRO =         0.00180340
  eigenvalues    EBANDS =     -2594.08137748
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.69358446 eV

  energy without entropy =     -417.69538786  energy(sigma->0) =     -417.69418559


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




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


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

 eigenvalue-minimisations  :  6234
 total energy-change (2. order) :-0.4347284E-03  (-0.7447153E-06)
 number of electron     674.0000015 magnetization      -0.0043099
 augmentation part      200.1748974 magnetization      -0.0058603

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment           0.000000      0.000000      0.108297 electrons x Angstroem
 Tr[quadrupol]    -14399.262507

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000343 eV
 added-field ion interaction          3.574911 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84423E-03    rms(broyden)= 0.84390E-03
  rms(prec ) = 0.10487E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2784
 13.4724 10.1281  3.7575  2.0143  2.0143  2.3439  2.3439  1.8812  1.7235  1.5532
  0.9452  0.9452  0.8840  0.8840  0.7430  0.7430  0.0616  0.5385  0.5385  0.5779
  0.5662  0.5174  0.4512  0.4174  0.1660  0.1680  0.1744  0.1798  0.1904  0.3655
  0.3589  0.3289  0.3154  0.3137  0.3137  0.2889  0.2768  0.2645  0.2364  0.2476
  0.2476  0.2446  0.2446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1357.22675175
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399528.54528802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97750523
  PAW double counting   =     61919.65031519   -60298.93026671
  entropy T*S    EENTRO =         0.00180620
  eigenvalues    EBANDS =     -2594.42138318
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.69401919 eV

  energy without entropy =     -417.69582538  energy(sigma->0) =     -417.69462125


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




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


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

 eigenvalue-minimisations  :  5287
 total energy-change (2. order) :-0.2966025E-03  (-0.4231737E-06)
 number of electron     674.0000015 magnetization      -0.0055651
 augmentation part      200.1748742 magnetization      -0.0050061

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   255,
 dipolmoment           0.000000      0.000000      0.107515 electrons x Angstroem
 Tr[quadrupol]    -14399.287956

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000338 eV
 added-field ion interaction          3.869890 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81347E-03    rms(broyden)= 0.81318E-03
  rms(prec ) = 0.10998E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2835
 13.6638 10.2703  4.0624  1.9658  1.9658  2.3993  2.3993  1.8769  1.7092  1.4714
  1.0367  1.0367  0.9884  0.9884  0.7323  0.7323  0.0580  0.6153  0.6153  0.5441
  0.5441  0.5311  0.5311  0.4298  0.3900  0.1660  0.1679  0.1906  0.1743  0.1795
  0.3580  0.3580  0.3238  0.3238  0.3118  0.3118  0.2885  0.2768  0.2645  0.2368
  0.2500  0.2454  0.2454  0.2436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1357.52173615
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399528.73696784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97750185
  PAW double counting   =     61919.70529701   -60298.98621281
  entropy T*S    EENTRO =         0.00180284
  eigenvalues    EBANDS =     -2594.52401335
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.69431579 eV

  energy without entropy =     -417.69611863  energy(sigma->0) =     -417.69491674


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




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


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

 eigenvalue-minimisations  :  4397
 total energy-change (2. order) :-0.1586829E-03  (-0.2119547E-06)
 number of electron     674.0000015 magnetization      -0.0032903
 augmentation part      200.1748523 magnetization      -0.0022903

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   256,
 dipolmoment           0.000000      0.000000      0.106928 electrons x Angstroem
 Tr[quadrupol]    -14399.313002

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000334 eV
 added-field ion interaction          4.167796 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58392E-03    rms(broyden)= 0.58354E-03
  rms(prec ) = 0.78747E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2028
 11.8233  7.2364  4.4523  2.3179  2.0549  1.9674  1.4937  1.4937  1.1467  1.1467
  1.2623  1.0575  0.7451  0.7451  0.0575  0.7275  0.6555  0.6016  0.6016  0.6106
  0.5942  0.4524  0.1663  0.1682  0.1742  0.1882  0.3768  0.3621  0.3621  0.3247
  0.3159  0.3159  0.3033  0.2880  0.2772  0.2639  0.2358  0.2525  0.2476  0.2440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1357.81964540
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399528.92707992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97769854
  PAW double counting   =     61919.72741281   -60299.00887688
  entropy T*S    EENTRO =         0.00180691
  eigenvalues    EBANDS =     -2594.63162168
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.69447447 eV

  energy without entropy =     -417.69628138  energy(sigma->0) =     -417.69507677


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




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


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

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.1006516E-03  (-0.1300535E-06)
 number of electron     674.0000015 magnetization       0.0002467
 augmentation part      200.1748332 magnetization       0.0008560

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   257,
 dipolmoment           0.000000      0.000000      0.106516 electrons x Angstroem
 Tr[quadrupol]    -14399.339335

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000332 eV
 added-field ion interaction          4.469526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24312E-03    rms(broyden)= 0.24217E-03
  rms(prec ) = 0.28500E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1980
 11.7811  7.4298  4.5242  2.4129  2.2361  1.8310  1.5635  1.5635  1.1276  1.1276
  1.2178  1.0619  0.9603  0.7066  0.7066  0.0500  0.6551  0.6122  0.6122  0.6152
  0.5467  0.5194  0.1662  0.1682  0.1740  0.1871  0.3831  0.3831  0.3659  0.3659
  0.2358  0.2440  0.2479  0.2532  0.2630  0.2772  0.2871  0.3038  0.3150  0.3150
  0.3215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1358.12137841
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399529.13881656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97800172
  PAW double counting   =     61919.70906976   -60298.99068045
  entropy T*S    EENTRO =         0.00180725
  eigenvalues    EBANDS =     -2594.72187563
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.69457512 eV

  energy without entropy =     -417.69638238  energy(sigma->0) =     -417.69517754


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




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


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

 eigenvalue-minimisations  :  3373
 total energy-change (2. order) :-0.4501846E-04  (-0.7530686E-07)
 number of electron     674.0000015 magnetization       0.0015668
 augmentation part      200.1747835 magnetization       0.0014688

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   258,
 dipolmoment           0.000000      0.000000      0.106354 electrons x Angstroem
 Tr[quadrupol]    -14399.359864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000331 eV
 added-field ion interaction          4.780034 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21241E-03    rms(broyden)= 0.21136E-03
  rms(prec ) = 0.25300E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1978
 11.7750  7.4599  4.6006  2.6838  2.2507  1.8181  1.5901  1.5901  1.1052  1.1052
  1.2630  1.2630  1.0815  0.6882  0.6882  0.0500  0.6550  0.6550  0.6254  0.6254
  0.5708  0.5708  0.4419  0.1662  0.1682  0.1738  0.1867  0.3780  0.3640  0.3640
  0.3280  0.3207  0.3207  0.3003  0.2345  0.2868  0.2774  0.2774  0.2645  0.2435
  0.2487  0.2487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1358.43188663
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399529.24283729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97827134
  PAW double counting   =     61919.71155481   -60298.99299387
  entropy T*S    EENTRO =         0.00180755
  eigenvalues    EBANDS =     -2594.92884968
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.69462014 eV

  energy without entropy =     -417.69642769  energy(sigma->0) =     -417.69522266


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




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


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

 eigenvalue-minimisations  :  3311
 total energy-change (2. order) :-0.3177032E-04  (-0.6317772E-07)
 number of electron     674.0000015 magnetization       0.0000008
 augmentation part      200.1747576 magnetization      -0.0003351

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   259,
 dipolmoment           0.000000      0.000000      0.106151 electrons x Angstroem
 Tr[quadrupol]    -14399.380978

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000330 eV
 added-field ion interaction          5.087631 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27496E-03    rms(broyden)= 0.27415E-03
  rms(prec ) = 0.31795E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2067
 11.7357  7.2363  5.2389  2.8869  2.4190  1.6915  1.6915  1.8170  1.5452  1.0953
  1.0953  1.2659  1.0812  0.6884  0.6884  0.6690  0.6690  0.6244  0.6244  0.5716
  0.5716  0.0468  0.4823  0.4126  0.3747  0.3591  0.3591  0.1663  0.1674  0.1737
  0.1863  0.1911  0.3198  0.3198  0.3059  0.3059  0.2869  0.2772  0.2638  0.2371
  0.2545  0.2460  0.2460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1358.73948505
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399529.35294756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97846299
  PAW double counting   =     61919.70956147   -60298.99106215
  entropy T*S    EENTRO =         0.00180537
  eigenvalues    EBANDS =     -2595.12649746
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.69465191 eV

  energy without entropy =     -417.69645729  energy(sigma->0) =     -417.69525370


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




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


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

 eigenvalue-minimisations  :  3148
 total energy-change (2. order) :-0.1251182E-04  (-0.4638982E-07)
 number of electron     674.0000015 magnetization       0.0014173
 augmentation part      200.1747714 magnetization       0.0014282

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   260,
 dipolmoment           0.000000      0.000000      0.105847 electrons x Angstroem
 Tr[quadrupol]    -14399.404232

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000328 eV
 added-field ion interaction          5.388875 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98001E-04    rms(broyden)= 0.95707E-04
  rms(prec ) = 0.11069E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2235
 11.5510  8.6198  5.1018  3.1207  2.2985  1.9383  1.6423  1.6423  1.5824  1.1114
  1.1114  1.2183  1.2183  0.6967  0.6967  0.7163  0.7163  0.0535  0.6344  0.6344
  0.6179  0.5465  0.5465  0.4624  0.1672  0.1662  0.1731  0.1731  0.1853  0.3765
  0.3663  0.3663  0.3404  0.3151  0.3151  0.3204  0.2894  0.2772  0.2772  0.2367
  0.2457  0.2457  0.2592  0.2592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1359.04073090
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399529.49204581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97860785
  PAW double counting   =     61919.67198586   -60298.95365677
  entropy T*S    EENTRO =         0.00180708
  eigenvalues    EBANDS =     -2595.28863390
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.69466442 eV

  energy without entropy =     -417.69647151  energy(sigma->0) =     -417.69526679


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




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


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

 eigenvalue-minimisations  :  2641
 total energy-change (2. order) :-0.1859444E-05  (-0.2093414E-07)
 number of electron     674.0000015 magnetization       0.0014173
 augmentation part      200.1747714 magnetization       0.0014282

 DIPCOR: dipole corrections for dipol
 direction  3 min pos   261,
 dipolmoment           0.000000      0.000000      0.105721 electrons x Angstroem
 Tr[quadrupol]    -14399.422194

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000327 eV
 added-field ion interaction          5.697900 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1359.34975721
  Ewald energy   TEWEN  =    349670.39590705
  -Hartree energ DENC   =   -399529.53679038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       337.97869375
  PAW double counting   =     61919.66958026   -60298.95120261
  entropy T*S    EENTRO =         0.00180659
  eigenvalues    EBANDS =     -2595.55305146
  atomic energy  EATOM  =     48718.95063331
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -417.69466628 eV

  energy without entropy =     -417.69647287  energy(sigma->0) =     -417.69526848


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




 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 -73.9487       2 -73.9476       3 -73.9501       4 -73.9431       5 -73.9431
       6 -73.9262       7 -73.9438       8 -73.9426       9 -73.9275      10 -73.9424
      11 -73.9436      12 -73.9437      13 -73.9269      14 -73.9416      15 -73.9420
      16 -73.9242      17 -74.4610      18 -74.4541      19 -74.4645      20 -74.4506
      21 -74.4592      22 -74.4517      23 -74.4554      24 -74.4271      25 -74.4597
      26 -74.4636      27 -74.4505      28 -74.4326      29 -74.4741      30 -74.4674
      31 -74.4279      32 -74.4686      33 -74.4446      34 -74.4346      35 -74.4567
      36 -74.4441      37 -74.4400      38 -74.4467      39 -74.4468      40 -74.4402
      41 -74.4412      42 -74.4517      43 -74.4481      44 -74.4460      45 -74.4439
      46 -74.4499      47 -74.4458      48 -74.4372      49 -73.9916      50 -73.9152
      51 -74.2539      52 -73.9234      53 -73.9183      54 -73.9400      55 -73.9137
      56 -73.9544      57 -73.9175      58 -73.9197      59 -73.9352      60 -73.9486
      61 -73.9494      62 -73.9313      63 -73.9565      64 -73.9485      65 -41.2845
      66 -41.0542      67 -39.9278      68 -40.7221      69 -77.8864      70 -77.2351
      71 -75.9930      72 -76.1067      73 -94.3829
 
 
 
 E-fermi :  -0.2751     XC(G=0):  -5.1748     alpha+bet : -5.3753

 Fermi energy:        -0.2750555990

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0160      1.00000
      2     -22.3838      1.00000
      3     -21.5653      1.00000
      4     -20.4703      1.00000
      5     -10.3030      1.00000
      6      -9.9825      1.00000
      7      -9.8930      1.00000
      8      -9.6011      1.00000
      9      -8.5344      1.00000
     10      -8.0630      1.00000
     11      -8.0577      1.00000
     12      -8.0560      1.00000
     13      -8.0538      1.00000
     14      -8.0476      1.00000
     15      -8.0472      1.00000
     16      -7.5527      1.00000
     17      -7.3990      1.00000
     18      -7.3626      1.00000
     19      -7.1428      1.00000
     20      -7.1231      1.00000
     21      -7.1189      1.00000
     22      -7.0428      1.00000
     23      -6.9814      1.00000
     24      -6.9772      1.00000
     25      -6.9763      1.00000
     26      -6.9642      1.00000
     27      -6.9621      1.00000
     28      -6.9604      1.00000
     29      -6.9589      1.00000
     30      -6.9575      1.00000
     31      -6.7799      1.00000
     32      -6.5193      1.00000
     33      -6.5150      1.00000
     34      -6.5083      1.00000
     35      -6.2324      1.00000
     36      -6.2158      1.00000
     37      -6.2144      1.00000
     38      -6.2128      1.00000
     39      -6.2118      1.00000
     40      -6.2108      1.00000
     41      -6.2093      1.00000
     42      -6.2074      1.00000
     43      -6.2061      1.00000
     44      -6.2055      1.00000
     45      -6.2042      1.00000
     46      -6.2019      1.00000
     47      -6.1998      1.00000
     48      -6.1989      1.00000
     49      -6.1976      1.00000
     50      -6.1888      1.00000
     51      -6.1574      1.00000
     52      -6.1141      1.00000
     53      -6.1117      1.00000
     54      -6.1083      1.00000
     55      -6.0630      1.00000
     56      -6.0597      1.00000
     57      -6.0500      1.00000
     58      -6.0467      1.00000
     59      -6.0443      1.00000
     60      -6.0406      1.00000
     61      -5.9148      1.00000
     62      -5.8567      1.00000
     63      -5.8530      1.00000
     64      -5.8513      1.00000
     65      -5.8465      1.00000
     66      -5.8397      1.00000
     67      -5.7720      1.00000
     68      -5.7326      1.00000
     69      -5.7277      1.00000
     70      -5.7264      1.00000
     71      -5.7232      1.00000
     72      -5.7222      1.00000
     73      -5.6852      1.00000
     74      -5.3853      1.00000
     75      -5.3773      1.00000
     76      -5.3743      1.00000
     77      -5.3729      1.00000
     78      -5.3715      1.00000
     79      -5.3693      1.00000
     80      -5.3071      1.00000
     81      -5.2842      1.00000
     82      -5.2795      1.00000
     83      -5.2289      1.00000
     84      -5.2186      1.00000
     85      -5.2160      1.00000
     86      -5.2147      1.00000
     87      -5.2133      1.00000
     88      -5.1960      1.00000
     89      -5.1808      1.00000
     90      -5.1788      1.00000
     91      -5.1768      1.00000
     92      -5.1733      1.00000
     93      -5.1681      1.00000
     94      -5.1652      1.00000
     95      -4.9110      1.00000
     96      -4.7822      1.00000
     97      -4.7697      1.00000
     98      -4.7662      1.00000
     99      -4.7605      1.00000
    100      -4.7568      1.00000
    101      -4.7372      1.00000
    102      -4.7173      1.00000
    103      -4.7166      1.00000
    104      -4.7120      1.00000
    105      -4.7095      1.00000
    106      -4.7063      1.00000
    107      -4.7046      1.00000
    108      -4.7021      1.00000
    109      -4.6983      1.00000
    110      -4.6978      1.00000
    111      -4.6943      1.00000
    112      -4.6870      1.00000
    113      -4.6475      1.00000
    114      -4.5746      1.00000
    115      -4.5704      1.00000
    116      -4.5672      1.00000
    117      -4.5635      1.00000
    118      -4.5622      1.00000
    119      -4.5002      1.00000
    120      -4.3044      1.00000
    121      -4.2903      1.00000
    122      -4.2840      1.00000
    123      -4.2817      1.00000
    124      -4.2743      1.00000
    125      -4.2721      1.00000
    126      -4.2682      1.00000
    127      -4.2659      1.00000
    128      -4.2606      1.00000
    129      -4.2069      1.00000
    130      -4.1865      1.00000
    131      -4.1809      1.00000
    132      -4.1666      1.00000
    133      -4.1340      1.00000
    134      -4.1247      1.00000
    135      -4.1172      1.00000
    136      -4.1149      1.00000
    137      -4.1108      1.00000
    138      -4.1091      1.00000
    139      -4.0780      1.00000
    140      -3.9776      1.00000
    141      -3.9701      1.00000
    142      -3.9645      1.00000
    143      -3.9625      1.00000
    144      -3.9595      1.00000
    145      -3.9530      1.00000
    146      -3.9489      1.00000
    147      -3.9476      1.00000
    148      -3.9339      1.00000
    149      -3.8415      1.00000
    150      -3.8398      1.00000
    151      -3.7420      1.00000
    152      -3.7376      1.00000
    153      -3.7342      1.00000
    154      -3.7319      1.00000
    155      -3.7276      1.00000
    156      -3.7121      1.00000
    157      -3.6555      1.00000
    158      -3.6482      1.00000
    159      -3.6446      1.00000
    160      -3.5051      1.00000
    161      -3.4881      1.00000
    162      -3.4865      1.00000
    163      -3.4845      1.00000
    164      -3.4827      1.00000
    165      -3.4746      1.00000
    166      -3.4133      1.00000
    167      -3.4015      1.00000
    168      -3.3871      1.00000
    169      -3.3856      1.00000
    170      -3.3766      1.00000
    171      -3.3720      1.00000
    172      -3.3657      1.00000
    173      -3.3648      1.00000
    174      -3.3243      1.00000
    175      -3.3198      1.00000
    176      -3.3107      1.00000
    177      -3.3009      1.00000
    178      -3.2962      1.00000
    179      -3.2927      1.00000
    180      -3.2912      1.00000
    181      -3.2885      1.00000
    182      -3.2876      1.00000
    183      -3.2860      1.00000
    184      -3.2840      1.00000
    185      -3.2822      1.00000
    186      -3.2819      1.00000
    187      -3.2781      1.00000
    188      -3.2772      1.00000
    189      -3.2755      1.00000
    190      -3.2707      1.00000
    191      -3.2684      1.00000
    192      -3.2665      1.00000
    193      -3.2642      1.00000
    194      -3.2439      1.00000
    195      -3.1549      1.00000
    196      -3.1530      1.00000
    197      -3.1453      1.00000
    198      -3.1431      1.00000
    199      -3.1400      1.00000
    200      -3.1370      1.00000
    201      -3.0949      1.00000
    202      -3.0934      1.00000
    203      -3.0830      1.00000
    204      -3.0743      1.00000
    205      -3.0702      1.00000
    206      -3.0462      1.00000
    207      -3.0330      1.00000
    208      -2.9952      1.00000
    209      -2.9927      1.00000
    210      -2.9868      1.00000
    211      -2.9664      1.00000
    212      -2.9659      1.00000
    213      -2.9624      1.00000
    214      -2.9479      1.00000
    215      -2.9281      1.00000
    216      -2.8773      1.00000
    217      -2.7792      1.00000
    218      -2.5891      1.00000
    219      -2.5842      1.00000
    220      -2.5801      1.00000
    221      -2.5799      1.00000
    222      -2.5762      1.00000
    223      -2.5698      1.00000
    224      -2.5097      1.00000
    225      -2.5085      1.00000
    226      -2.5052      1.00000
    227      -2.5041      1.00000
    228      -2.5035      1.00000
    229      -2.5002      1.00000
    230      -2.4674      1.00000
    231      -2.4640      1.00000
    232      -2.4587      1.00000
    233      -2.4027      1.00000
    234      -2.3932      1.00000
    235      -2.3684      1.00000
    236      -2.3197      1.00000
    237      -2.3147      1.00000
    238      -2.3081      1.00000
    239      -2.3065      1.00000
    240      -2.3047      1.00000
    241      -2.2919      1.00000
    242      -2.2382      1.00000
    243      -2.2179      1.00000
    244      -2.2136      1.00000
    245      -2.2104      1.00000
    246      -2.2071      1.00000
    247      -2.1174      1.00000
    248      -1.9726      1.00000
    249      -1.9427      1.00000
    250      -1.9358      1.00000
    251      -1.9323      1.00000
    252      -1.9126      1.00000
    253      -1.9116      1.00000
    254      -1.9097      1.00000
    255      -1.8724      1.00000
    256      -1.8590      1.00000
    257      -1.8532      1.00000
    258      -1.8407      1.00000
    259      -1.8295      1.00000
    260      -1.8261      1.00000
    261      -1.8242      1.00000
    262      -1.8218      1.00000
    263      -1.7983      1.00000
    264      -1.7947      1.00000
    265      -1.7930      1.00000
    266      -1.7911      1.00000
    267      -1.7885      1.00000
    268      -1.7840      1.00000
    269      -1.6400      1.00000
    270      -1.6338      1.00000
    271      -1.6325      1.00000
    272      -1.6182      1.00000
    273      -1.6037      1.00000
    274      -1.6017      1.00000
    275      -1.5667      1.00000
    276      -1.5600      1.00000
    277      -1.5515      1.00000
    278      -1.5476      1.00000
    279      -1.5404      1.00000
    280      -1.5207      1.00000
    281      -1.5022      1.00000
    282      -1.4995      1.00000
    283      -1.4931      1.00000
    284      -1.4897      1.00000
    285      -1.4856      1.00000
    286      -1.4790      1.00000
    287      -1.4715      1.00000
    288      -1.3526      1.00000
    289      -1.3516      1.00000
    290      -1.3383      1.00000
    291      -1.3355      1.00000
    292      -1.3315      1.00000
    293      -1.3299      1.00000
    294      -1.3137      1.00000
    295      -1.2387      1.00000
    296      -1.2347      1.00000
    297      -1.2229      1.00000
    298      -1.0454      1.00000
    299      -1.0400      1.00000
    300      -1.0155      1.00000
    301      -0.8458      1.00000
    302      -0.8374      1.00000
    303      -0.8162      1.00000
    304      -0.8115      1.00000
    305      -0.8088      1.00000
    306      -0.8058      1.00000
    307      -0.7591      1.00000
    308      -0.7562      1.00000
    309      -0.7304      1.00000
    310      -0.6213      1.00000
    311      -0.6154      1.00000
    312      -0.6118      1.00000
    313      -0.6054      1.00000
    314      -0.6033      1.00000
    315      -0.5376      1.00000
    316      -0.5062      1.00000
    317      -0.4964      1.00000
    318      -0.4371      1.00002
    319      -0.4141      1.00030
    320      -0.4118      1.00038
    321      -0.4044      1.00078
    322      -0.3070      0.93708
    323      -0.2973      0.83831
    324      -0.2538      0.17405
    325      -0.2507      0.13698
    326      -0.2367      0.01869
    327      -0.2347      0.00809
    328      -0.2332      0.00119
    329      -0.2317     -0.00537
    330      -0.2307     -0.00900
    331      -0.2278     -0.01852
    332      -0.2251     -0.02511
    333      -0.2245     -0.02623
    334      -0.2222     -0.03012
    335      -0.2029     -0.03006
    336      -0.1842     -0.01381
    337      -0.1816     -0.01189
    338      -0.1790     -0.01024
    339      -0.0331     -0.00000
    340      -0.0268     -0.00000
    341      -0.0162     -0.00000
    342      -0.0095     -0.00000
    343      -0.0060     -0.00000
    344      -0.0011     -0.00000
    345       0.0017     -0.00000
    346       0.0023     -0.00000
    347       0.0180     -0.00000
    348       0.0196     -0.00000
    349       0.0237     -0.00000
    350       0.0272     -0.00000
    351       0.0292     -0.00000
    352       0.0324     -0.00000
    353       0.1637     -0.00000
    354       0.2909     -0.00000
    355       0.2950     -0.00000
    356       0.3041     -0.00000
    357       0.3242     -0.00000
    358       0.3248     -0.00000
    359       0.3298     -0.00000
    360       0.4262     -0.00000
    361       0.6644     -0.00000
    362       0.6685     -0.00000
    363       0.7196     -0.00000
    364       1.7797      0.00000
    365       1.7818      0.00000
    366       1.7837      0.00000
    367       1.7845      0.00000
    368       1.7870      0.00000
    369       1.7875      0.00000
    370       1.7990      0.00000
    371       2.0599      0.00000
    372       2.0715      0.00000
    373       2.0961      0.00000
    374       2.1044      0.00000
    375       2.1115      0.00000
    376       2.1173      0.00000
    377       2.1262      0.00000
    378       2.1369      0.00000
    379       2.2720      0.00000
    380       2.3038      0.00000
    381       2.3079      0.00000
    382       2.3184      0.00000
    383       2.3243      0.00000
    384       2.3315      0.00000
    385       2.3661      0.00000
    386       2.4536      0.00000
    387       2.4602      0.00000
    388       2.4932      0.00000
    389       2.7942      0.00000
    390       2.8005      0.00000
    391       2.8073      0.00000
    392       3.4023      0.00000
    393       3.4260      0.00000
    394       3.4301      0.00000
    395       3.4376      0.00000
    396       3.4538      0.00000
    397       3.5365      0.00000
    398       4.1243      0.00000
    399       4.2269      0.00000
    400       4.3042      0.00000
    401       4.4035      0.00000
    402       4.4270      0.00000
    403       4.4967      0.00000
    404       4.7035      0.00000
    405       5.1225      0.00000
    406       5.2119      0.00000
    407       5.2463      0.00000
    408       5.2638      0.00000
    409       5.2863      0.00000
    410       5.3058      0.00000
    411       5.3193      0.00000
    412       5.3794      0.00000
    413       5.4871      0.00000
    414       5.5676      0.00000
    415       5.6615      0.00000
    416       5.7257      0.00000
    417       5.7905      0.00000
    418       5.8192      0.00000
    419       5.8430      0.00000
    420       5.9255      0.00000
    421       5.9704      0.00000
    422       6.0266      0.00000
    423       6.1094      0.00000
    424       6.2341      0.00000
    425       6.2910      0.00000
    426       6.3264      0.00000
    427       6.3567      0.00000
    428       6.3891      0.00000
    429       6.4154      0.00000
    430       6.5329      0.00000
    431       6.7032      0.00000
    432       6.8084      0.00000
    433       6.8173      0.00000
    434       6.8609      0.00000
    435       6.8858      0.00000
    436       6.9822      0.00000
    437       7.0252      0.00000
    438       7.0956      0.00000
    439       7.1088      0.00000
    440       7.1173      0.00000
    441       7.1418      0.00000
    442       7.2068      0.00000
    443       7.2303      0.00000
    444       7.2967      0.00000
    445       7.3503      0.00000
    446       7.3897      0.00000
    447       7.4485      0.00000
    448       7.5049      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0159      1.00000
      2     -22.3837      1.00000
      3     -21.5651      1.00000
      4     -20.4702      1.00000
      5     -10.3028      1.00000
      6      -9.9821      1.00000
      7      -9.6507      1.00000
      8      -9.6000      1.00000
      9      -8.9701      1.00000
     10      -8.3630      1.00000
     11      -8.3585      1.00000
     12      -8.2945      1.00000
     13      -7.6740      1.00000
     14      -7.5311      1.00000
     15      -7.4693      1.00000
     16      -7.4633      1.00000
     17      -7.3396      1.00000
     18      -7.1650      1.00000
     19      -7.1506      1.00000
     20      -7.1371      1.00000
     21      -7.1278      1.00000
     22      -7.1212      1.00000
     23      -6.9686      1.00000
     24      -6.9522      1.00000
     25      -6.8981      1.00000
     26      -6.8541      1.00000
     27      -6.7940      1.00000
     28      -6.7898      1.00000
     29      -6.7483      1.00000
     30      -6.7287      1.00000
     31      -6.7210      1.00000
     32      -6.6240      1.00000
     33      -6.6132      1.00000
     34      -6.5832      1.00000
     35      -6.5126      1.00000
     36      -6.5078      1.00000
     37      -6.4953      1.00000
     38      -6.4046      1.00000
     39      -6.3922      1.00000
     40      -6.3885      1.00000
     41      -6.3681      1.00000
     42      -6.3631      1.00000
     43      -6.2648      1.00000
     44      -6.2557      1.00000
     45      -6.2403      1.00000
     46      -6.2051      1.00000
     47      -6.1916      1.00000
     48      -6.1598      1.00000
     49      -6.1497      1.00000
     50      -6.1415      1.00000
     51      -6.0854      1.00000
     52      -6.0830      1.00000
     53      -6.0581      1.00000
     54      -6.0528      1.00000
     55      -6.0323      1.00000
     56      -6.0297      1.00000
     57      -6.0195      1.00000
     58      -6.0020      1.00000
     59      -5.9911      1.00000
     60      -5.9894      1.00000
     61      -5.9829      1.00000
     62      -5.9783      1.00000
     63      -5.9759      1.00000
     64      -5.9735      1.00000
     65      -5.9017      1.00000
     66      -5.8948      1.00000
     67      -5.8455      1.00000
     68      -5.8184      1.00000
     69      -5.7997      1.00000
     70      -5.7544      1.00000
     71      -5.7228      1.00000
     72      -5.6962      1.00000
     73      -5.6448      1.00000
     74      -5.6352      1.00000
     75      -5.6344      1.00000
     76      -5.5945      1.00000
     77      -5.5643      1.00000
     78      -5.5586      1.00000
     79      -5.4409      1.00000
     80      -5.4377      1.00000
     81      -5.3313      1.00000
     82      -5.3233      1.00000
     83      -5.2694      1.00000
     84      -5.2611      1.00000
     85      -5.2350      1.00000
     86      -5.2136      1.00000
     87      -5.2003      1.00000
     88      -5.1165      1.00000
     89      -5.1105      1.00000
     90      -5.0954      1.00000
     91      -5.0896      1.00000
     92      -5.0607      1.00000
     93      -5.0387      1.00000
     94      -5.0301      1.00000
     95      -5.0197      1.00000
     96      -4.9824      1.00000
     97      -4.9334      1.00000
     98      -4.9197      1.00000
     99      -4.8934      1.00000
    100      -4.8598      1.00000
    101      -4.8362      1.00000
    102      -4.8190      1.00000
    103      -4.8090      1.00000
    104      -4.7843      1.00000
    105      -4.7752      1.00000
    106      -4.7541      1.00000
    107      -4.7422      1.00000
    108      -4.7104      1.00000
    109      -4.6616      1.00000
    110      -4.6514      1.00000
    111      -4.6275      1.00000
    112      -4.6064      1.00000
    113      -4.5924      1.00000
    114      -4.5812      1.00000
    115      -4.5403      1.00000
    116      -4.5296      1.00000
    117      -4.4941      1.00000
    118      -4.4034      1.00000
    119      -4.4004      1.00000
    120      -4.3832      1.00000
    121      -4.3628      1.00000
    122      -4.3551      1.00000
    123      -4.2868      1.00000
    124      -4.2815      1.00000
    125      -4.2505      1.00000
    126      -4.1993      1.00000
    127      -4.1961      1.00000
    128      -4.1919      1.00000
    129      -4.1858      1.00000
    130      -4.1635      1.00000
    131      -4.1416      1.00000
    132      -4.0927      1.00000
    133      -4.0882      1.00000
    134      -4.0874      1.00000
    135      -4.0791      1.00000
    136      -4.0691      1.00000
    137      -4.0366      1.00000
    138      -4.0256      1.00000
    139      -4.0128      1.00000
    140      -3.9929      1.00000
    141      -3.9886      1.00000
    142      -3.9627      1.00000
    143      -3.9600      1.00000
    144      -3.9278      1.00000
    145      -3.9045      1.00000
    146      -3.8814      1.00000
    147      -3.8057      1.00000
    148      -3.7955      1.00000
    149      -3.7876      1.00000
    150      -3.7822      1.00000
    151      -3.7718      1.00000
    152      -3.7695      1.00000
    153      -3.7471      1.00000
    154      -3.7095      1.00000
    155      -3.7014      1.00000
    156      -3.6782      1.00000
    157      -3.6563      1.00000
    158      -3.6505      1.00000
    159      -3.6341      1.00000
    160      -3.6267      1.00000
    161      -3.5904      1.00000
    162      -3.5864      1.00000
    163      -3.5805      1.00000
    164      -3.5709      1.00000
    165      -3.5657      1.00000
    166      -3.5560      1.00000
    167      -3.5293      1.00000
    168      -3.5201      1.00000
    169      -3.5177      1.00000
    170      -3.4700      1.00000
    171      -3.4639      1.00000
    172      -3.4483      1.00000
    173      -3.4362      1.00000
    174      -3.4298      1.00000
    175      -3.4192      1.00000
    176      -3.4014      1.00000
    177      -3.3944      1.00000
    178      -3.3844      1.00000
    179      -3.3778      1.00000
    180      -3.3712      1.00000
    181      -3.3234      1.00000
    182      -3.3168      1.00000
    183      -3.2973      1.00000
    184      -3.2882      1.00000
    185      -3.2764      1.00000
    186      -3.2627      1.00000
    187      -3.2570      1.00000
    188      -3.2415      1.00000
    189      -3.2379      1.00000
    190      -3.2277      1.00000
    191      -3.2217      1.00000
    192      -3.2181      1.00000
    193      -3.2099      1.00000
    194      -3.1927      1.00000
    195      -3.1870      1.00000
    196      -3.1789      1.00000
    197      -3.1614      1.00000
    198      -3.1337      1.00000
    199      -3.1165      1.00000
    200      -3.0375      1.00000
    201      -3.0164      1.00000
    202      -2.9975      1.00000
    203      -2.9395      1.00000
    204      -2.9308      1.00000
    205      -2.9181      1.00000
    206      -2.9113      1.00000
    207      -2.9018      1.00000
    208      -2.8863      1.00000
    209      -2.8156      1.00000
    210      -2.7978      1.00000
    211      -2.7941      1.00000
    212      -2.7887      1.00000
    213      -2.7829      1.00000
    214      -2.7782      1.00000
    215      -2.6468      1.00000
    216      -2.6385      1.00000
    217      -2.6306      1.00000
    218      -2.6245      1.00000
    219      -2.6026      1.00000
    220      -2.5889      1.00000
    221      -2.4751      1.00000
    222      -2.4643      1.00000
    223      -2.4602      1.00000
    224      -2.4556      1.00000
    225      -2.4489      1.00000
    226      -2.4459      1.00000
    227      -2.4413      1.00000
    228      -2.4352      1.00000
    229      -2.4297      1.00000
    230      -2.4279      1.00000
    231      -2.4197      1.00000
    232      -2.3878      1.00000
    233      -2.3663      1.00000
    234      -2.3577      1.00000
    235      -2.3453      1.00000
    236      -2.3395      1.00000
    237      -2.2604      1.00000
    238      -2.2551      1.00000
    239      -2.2445      1.00000
    240      -2.2355      1.00000
    241      -2.2033      1.00000
    242      -2.1869      1.00000
    243      -2.1791      1.00000
    244      -2.1242      1.00000
    245      -2.0722      1.00000
    246      -2.0491      1.00000
    247      -2.0454      1.00000
    248      -2.0126      1.00000
    249      -2.0049      1.00000
    250      -1.9846      1.00000
    251      -1.9727      1.00000
    252      -1.9537      1.00000
    253      -1.8886      1.00000
    254      -1.8759      1.00000
    255      -1.8635      1.00000
    256      -1.8494      1.00000
    257      -1.7960      1.00000
    258      -1.7875      1.00000
    259      -1.7047      1.00000
    260      -1.6791      1.00000
    261      -1.6730      1.00000
    262      -1.6640      1.00000
    263      -1.6562      1.00000
    264      -1.6432      1.00000
    265      -1.6372      1.00000
    266      -1.6007      1.00000
    267      -1.5945      1.00000
    268      -1.5065      1.00000
    269      -1.4965      1.00000
    270      -1.4770      1.00000
    271      -1.4761      1.00000
    272      -1.4698      1.00000
    273      -1.4532      1.00000
    274      -1.4194      1.00000
    275      -1.4140      1.00000
    276      -1.3921      1.00000
    277      -1.3878      1.00000
    278      -1.3823      1.00000
    279      -1.3775      1.00000
    280      -1.3732      1.00000
    281      -1.3526      1.00000
    282      -1.3382      1.00000
    283      -1.3311      1.00000
    284      -1.3090      1.00000
    285      -1.2849      1.00000
    286      -1.2765      1.00000
    287      -1.2600      1.00000
    288      -1.2271      1.00000
    289      -1.2103      1.00000
    290      -1.1841      1.00000
    291      -1.1800      1.00000
    292      -1.1325      1.00000
    293      -1.1219      1.00000
    294      -1.1199      1.00000
    295      -1.1167      1.00000
    296      -1.0974      1.00000
    297      -1.0654      1.00000
    298      -0.9627      1.00000
    299      -0.9495      1.00000
    300      -0.9280      1.00000
    301      -0.9099      1.00000
    302      -0.8983      1.00000
    303      -0.8931      1.00000
    304      -0.8742      1.00000
    305      -0.8488      1.00000
    306      -0.8298      1.00000
    307      -0.7900      1.00000
    308      -0.7811      1.00000
    309      -0.7632      1.00000
    310      -0.7230      1.00000
    311      -0.7116      1.00000
    312      -0.7094      1.00000
    313      -0.6895      1.00000
    314      -0.6597      1.00000
    315      -0.6431      1.00000
    316      -0.6406      1.00000
    317      -0.5962      1.00000
    318      -0.5907      1.00000
    319      -0.5824      1.00000
    320      -0.5751      1.00000
    321      -0.5308      1.00000
    322      -0.5262      1.00000
    323      -0.4930      1.00000
    324      -0.4825      1.00000
    325      -0.4656      1.00000
    326      -0.4607      1.00000
    327      -0.4549      1.00000
    328      -0.4497      1.00000
    329      -0.4424      1.00001
    330      -0.4148      1.00028
    331      -0.4103      1.00044
    332      -0.4005      1.00112
    333      -0.3984      1.00134
    334      -0.3839      1.00434
    335      -0.3806      1.00548
    336      -0.3317      1.03398
    337      -0.2953      0.81389
    338      -0.2715      0.44018
    339      -0.2635      0.30992
    340      -0.2496      0.12484
    341      -0.2115     -0.03515
    342      -0.2057     -0.03221
    343      -0.1990     -0.02670
    344      -0.1983     -0.02609
    345      -0.1901     -0.01862
    346      -0.1857     -0.01497
    347      -0.1655     -0.00409
    348      -0.1644     -0.00379
    349      -0.0429     -0.00000
    350      -0.0111     -0.00000
    351      -0.0091     -0.00000
    352       0.0305     -0.00000
    353       0.0395     -0.00000
    354       0.0562     -0.00000
    355       0.0651     -0.00000
    356       0.0697     -0.00000
    357       0.2638     -0.00000
    358       0.3763     -0.00000
    359       0.3943     -0.00000
    360       0.3962     -0.00000
    361       0.5003     -0.00000
    362       0.5472     -0.00000
    363       0.5698     -0.00000
    364       0.5776     -0.00000
    365       0.6716     -0.00000
    366       1.2081      0.00000
    367       1.3247      0.00000
    368       1.3329      0.00000
    369       1.3983      0.00000
    370       1.5096      0.00000
    371       1.6028      0.00000
    372       1.6508      0.00000
    373       1.6998      0.00000
    374       1.7021      0.00000
    375       1.7724      0.00000
    376       1.8482      0.00000
    377       1.9622      0.00000
    378       2.0218      0.00000
    379       2.0344      0.00000
    380       2.2027      0.00000
    381       2.2152      0.00000
    382       2.6781      0.00000
    383       2.7017      0.00000
    384       2.7201      0.00000
    385       2.7496      0.00000
    386       2.8980      0.00000
    387       3.0258      0.00000
    388       3.2448      0.00000
    389       3.2465      0.00000
    390       3.2805      0.00000
    391       3.3053      0.00000
    392       3.7068      0.00000
    393       3.7456      0.00000
    394       3.8294      0.00000
    395       3.8998      0.00000
    396       3.9738      0.00000
    397       4.0215      0.00000
    398       4.0499      0.00000
    399       4.1697      0.00000
    400       4.1894      0.00000
    401       4.6174      0.00000
    402       4.9361      0.00000
    403       4.9779      0.00000
    404       4.9879      0.00000
    405       5.1240      0.00000
    406       5.1632      0.00000
    407       5.2071      0.00000
    408       5.2990      0.00000
    409       5.3404      0.00000
    410       5.3772      0.00000
    411       5.3967      0.00000
    412       5.4675      0.00000
    413       5.6346      0.00000
    414       5.6596      0.00000
    415       5.6829      0.00000
    416       5.7222      0.00000
    417       5.8482      0.00000
    418       5.8608      0.00000
    419       5.8917      0.00000
    420       5.9110      0.00000
    421       5.9166      0.00000
    422       5.9243      0.00000
    423       5.9446      0.00000
    424       5.9857      0.00000
    425       6.0416      0.00000
    426       6.1000      0.00000
    427       6.1992      0.00000
    428       6.2446      0.00000
    429       6.4020      0.00000
    430       6.4406      0.00000
    431       6.4581      0.00000
    432       6.5262      0.00000
    433       6.6242      0.00000
    434       6.6458      0.00000
    435       6.6804      0.00000
    436       6.7090      0.00000
    437       6.7224      0.00000
    438       6.7477      0.00000
    439       6.7848      0.00000
    440       6.8261      0.00000
    441       6.8430      0.00000
    442       6.8932      0.00000
    443       6.9138      0.00000
    444       6.9444      0.00000
    445       7.0035      0.00000
    446       7.1804      0.00000
    447       7.2702      0.00000
    448       7.2945      0.00000

 k-point     3 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.0159      1.00000
      2     -22.3837      1.00000
      3     -21.5651      1.00000
      4     -20.4703      1.00000
      5     -10.3029      1.00000
      6      -9.9821      1.00000
      7      -9.6502      1.00000
      8      -9.6003      1.00000
      9      -8.9704      1.00000
     10      -8.3631      1.00000
     11      -8.3580      1.00000
     12      -8.2945      1.00000
     13      -7.6714      1.00000
     14      -7.5361      1.00000
     15      -7.4681      1.00000
     16      -7.4635      1.00000
     17      -7.3420      1.00000
     18      -7.1653      1.00000
     19      -7.1498      1.00000
     20      -7.1376      1.00000
     21      -7.1277      1.00000
     22      -7.1201      1.00000
     23      -6.9649      1.00000
     24      -6.9517      1.00000
     25      -6.8983      1.00000
     26      -6.8546      1.00000
     27      -6.7942      1.00000
     28      -6.7896      1.00000
     29      -6.7480      1.00000
     30      -6.7283      1.00000
     31      -6.7209      1.00000
     32      -6.6245      1.00000
     33      -6.6142      1.00000
     34      -6.5845      1.00000
     35      -6.5130      1.00000
     36      -6.5076      1.00000
     37      -6.4982      1.00000
     38      -6.4053      1.00000
     39      -6.3923      1.00000
     40      -6.3881      1.00000
     41      -6.3688      1.00000
     42      -6.3620      1.00000
     43      -6.2663      1.00000
     44      -6.2555      1.00000
     45      -6.2410      1.00000
     46      -6.2048      1.00000
     47      -6.1913      1.00000
     48      -6.1577      1.00000
     49      -6.1472      1.00000
     50      -6.1408      1.00000
     51      -6.0865      1.00000
     52      -6.0815      1.00000
     53      -6.0570      1.00000
     54      -6.0530      1.00000
     55      -6.0326      1.00000
     56      -6.0297      1.00000
     57      -6.0188      1.00000
     58      -6.0040      1.00000
     59      -5.9895      1.00000
     60      -5.9874      1.00000
     61      -5.9812      1.00000
     62      -5.9783      1.00000
     63      -5.9746      1.00000
     64      -5.9712      1.00000
     65      -5.9032      1.00000
     66      -5.8931      1.00000
     67      -5.8520      1.00000
     68      -5.8189      1.00000
     69      -5.8011      1.00000
     70      -5.7546      1.00000
     71      -5.7217      1.00000
     72      -5.6956      1.00000
     73      -5.6444      1.00000
     74      -5.6349      1.00000
     75      -5.6322      1.00000
     76      -5.5928      1.00000
     77      -5.5657      1.00000
     78      -5.5599      1.00000
     79      -5.4421      1.00000
     80      -5.4380      1.00000
     81      -5.3298      1.00000
     82      -5.3249      1.00000
     83      -5.2654      1.00000
     84      -5.2606      1.00000
     85      -5.2306      1.00000
     86      -5.2134      1.00000
     87      -5.2081      1.00000
     88      -5.1173      1.00000
     89      -5.1108      1.00000
     90      -5.0968      1.00000
     91      -5.0894      1.00000
     92      -5.0496      1.00000
     93      -5.0397      1.00000
     94      -5.0214      1.00000
     95      -5.0191      1.00000
     96      -5.0046      1.00000
     97      -4.9258      1.00000
     98      -4.9186      1.00000
     99      -4.8866      1.00000
    100      -4.8607      1.00000
    101      -4.8505      1.00000
    102      -4.8212      1.00000
    103      -4.8054      1.00000
    104      -4.7816      1.00000
    105      -4.7777      1.00000
    106      -4.7618      1.00000
    107      -4.7430      1.00000
    108      -4.6919      1.00000
    109      -4.6584      1.00000
    110      -4.6535      1.00000
    111      -4.6280      1.00000
    112      -4.6175      1.00000
    113      -4.5960      1.00000
    114      -4.5791      1.00000
    115      -4.5419      1.00000
    116      -4.5316      1.00000
    117      -4.4949      1.00000
    118      -4.4044      1.00000
    119      -4.4004      1.00000
    120      -4.3898      1.00000
    121      -4.3628      1.00000
    122      -4.3495      1.00000
    123      -4.2896      1.00000
    124      -4.2769      1.00000
    125      -4.2457      1.00000
    126      -4.2006      1.00000
    127      -4.1948      1.00000
    128      -4.1900      1.00000
    129      -4.1717      1.00000
    130      -4.1620      1.00000
    131      -4.1511      1.00000
    132      -4.0933      1.00000
    133      -4.0882      1.00000
    134      -4.0870      1.00000
    135      -4.0824      1.00000
    136      -4.0669      1.00000
    137      -4.0325      1.00000
    138      -4.0259      1.00000
    139      -4.0124      1.00000
    140      -3.9985      1.00000
    141      -3.9834      1.00000
    142      -3.9649      1.00000
    143      -3.9554      1.00000
    144      -3.9186      1.00000
    145      -3.9014      1.00000
    146      -3.8921      1.00000
    147      -3.8037      1.00000
    148      -3.7962      1.00000
    149      -3.7856      1.00000
    150      -3.7820      1.00000
    151      -3.7722      1.00000
    152      -3.7701      1.00000
    153      -3.7451      1.00000
    154      -3.7071      1.00000
    155      -3.7018      1.00000
    156      -3.6795      1.00000
    157      -3.6573      1.00000
    158      -3.6520      1.00000
    159      -3.6345      1.00000
    160      -3.6267      1.00000
    161      -3.5940      1.00000
    162      -3.5879      1.00000
    163      -3.5822      1.00000
    164      -3.5716      1.00000
    165      -3.5668      1.00000
    166      -3.5567      1.00000
    167      -3.5349      1.00000
    168      -3.5277      1.00000
    169      -3.5187      1.00000
    170      -3.4704      1.00000
    171      -3.4650      1.00000
    172      -3.4454      1.00000
    173      -3.4385      1.00000
    174      -3.4312      1.00000
    175      -3.4223      1.00000
    176      -3.4034      1.00000
    177      -3.4005      1.00000
    178      -3.3857      1.00000
    179      -3.3794      1.00000
    180      -3.3730      1.00000
    181      -3.3218      1.00000
    182      -3.3086      1.00000
    183      -3.3006      1.00000
    184      -3.2878      1.00000
    185      -3.2724      1.00000
    186      -3.2674      1.00000
    187      -3.2576      1.00000
    188      -3.2430      1.00000
    189      -3.2393      1.00000
    190      -3.2239      1.00000
    191      -3.2187      1.00000
    192      -3.2131      1.00000
    193      -3.2047      1.00000
    194      -3.1923      1.00000
    195      -3.1888      1.00000
    196      -3.1774      1.00000
    197      -3.1663      1.00000
    198      -3.1322      1.00000
    199      -3.1161      1.00000
    200      -3.0315      1.00000
    201      -3.0146      1.00000
    202      -3.0077      1.00000
    203      -2.9415      1.00000
    204      -2.9286      1.00000
    205      -2.9232      1.00000
    206      -2.9090      1.00000
    207      -2.9036      1.00000
    208      -2.8752      1.00000
    209      -2.8150      1.00000
    210      -2.7958      1.00000
    211      -2.7925      1.00000
    212      -2.7902      1.00000
    213      -2.7841      1.00000
    214      -2.7736      1.00000
    215      -2.6478      1.00000
    216      -2.6389      1.00000
    217      -2.6300      1.00000
    218      -2.6267      1.00000
    219      -2.6111      1.00000
    220      -2.5873      1.00000
    221      -2.4732      1.00000
    222      -2.4680      1.00000
    223      -2.4622      1.00000
    224      -2.4557      1.00000
    225      -2.4490      1.00000
    226      -2.4459      1.00000
    227      -2.4408      1.00000
    228      -2.4386      1.00000
    229      -2.4356      1.00000
    230      -2.4285      1.00000
    231      -2.4114      1.00000
    232      -2.3895      1.00000
    233      -2.3682      1.00000
    234      -2.3545      1.00000
    235      -2.3454      1.00000
    236      -2.3376      1.00000
    237      -2.2556      1.00000
    238      -2.2500      1.00000
    239      -2.2484      1.00000
    240      -2.2446      1.00000
    241      -2.2002      1.00000
    242      -2.1850      1.00000
    243      -2.1706      1.00000
    244      -2.1189      1.00000
    245      -2.0730      1.00000
    246      -2.0559      1.00000
    247      -2.0473      1.00000
    248      -2.0080      1.00000
    249      -2.0038      1.00000
    250      -1.9822      1.00000
    251      -1.9753      1.00000
    252      -1.9521      1.00000
    253      -1.8860      1.00000
    254      -1.8799      1.00000
    255      -1.8665      1.00000
    256      -1.8493      1.00000
    257      -1.7930      1.00000
    258      -1.7879      1.00000
    259      -1.7009      1.00000
    260      -1.6858      1.00000
    261      -1.6741      1.00000
    262      -1.6614      1.00000
    263      -1.6541      1.00000
    264      -1.6415      1.00000
    265      -1.6377      1.00000
    266      -1.6010      1.00000
    267      -1.5951      1.00000
    268      -1.5078      1.00000
    269      -1.4942      1.00000
    270      -1.4786      1.00000
    271      -1.4758      1.00000
    272      -1.4690      1.00000
    273      -1.4558      1.00000
    274      -1.4185      1.00000
    275      -1.4128      1.00000
    276      -1.3957      1.00000
    277      -1.3892      1.00000
    278      -1.3818      1.00000
    279      -1.3756      1.00000
    280      -1.3726      1.00000
    281      -1.3534      1.00000
    282      -1.3379      1.00000
    283      -1.3350      1.00000
    284      -1.3073      1.00000
    285      -1.2853      1.00000
    286      -1.2757      1.00000
    287      -1.2624      1.00000
    288      -1.2295      1.00000
    289      -1.2047      1.00000
    290      -1.1839      1.00000
    291      -1.1802      1.00000
    292      -1.1316      1.00000
    293      -1.1223      1.00000
    294      -1.1183      1.00000
    295      -1.1162      1.00000
    296      -1.0977      1.00000
    297      -1.0678      1.00000
    298      -0.9627      1.00000
    299      -0.9495      1.00000
    300      -0.9237      1.00000
    301      -0.9107      1.00000
    302      -0.8962      1.00000
    303      -0.8945      1.00000
    304      -0.8758      1.00000
    305      -0.8501      1.00000
    306      -0.8285      1.00000
    307      -0.7941      1.00000
    308      -0.7824      1.00000
    309      -0.7625      1.00000
    310      -0.7239      1.00000
    311      -0.7105      1.00000
    312      -0.7097      1.00000
    313      -0.6886      1.00000
    314      -0.6603      1.00000
    315      -0.6443      1.00000
    316      -0.6385      1.00000
    317      -0.5947      1.00000
    318      -0.5910      1.00000
    319      -0.5825      1.00000
    320      -0.5774      1.00000
    321      -0.5314      1.00000
    322      -0.5254      1.00000
    323      -0.4921      1.00000
    324      -0.4866      1.00000
    325      -0.4654      1.00000
    326      -0.4613      1.00000
    327      -0.4546      1.00000
    328      -0.4496      1.00000
    329      -0.4430      1.00001
    330      -0.4133      1.00033
    331      -0.4090      1.00050
    332      -0.4013      1.00103
    333      -0.3989      1.00129
    334      -0.3826      1.00476
    335      -0.3774      1.00685
    336      -0.3305      1.03301
    337      -0.2928      0.78008
    338      -0.2692      0.40127
    339      -0.2619      0.28533
    340      -0.2478      0.10627
    341      -0.2104     -0.03481
    342      -0.2049     -0.03166
    343      -0.1982     -0.02601
    344      -0.1961     -0.02405
    345      -0.1913     -0.01963
    346      -0.1851     -0.01446
    347      -0.1663     -0.00436
    348      -0.1636     -0.00357
    349      -0.0423     -0.00000
    350      -0.0110     -0.00000
    351      -0.0099     -0.00000
    352       0.0279     -0.00000
    353       0.0376     -0.00000
    354       0.0544     -0.00000
    355       0.0647     -0.00000
    356       0.0688     -0.00000
    357       0.2670     -0.00000
    358       0.3769     -0.00000
    359       0.3937     -0.00000
    360       0.3964     -0.00000
    361       0.4985     -0.00000
    362       0.5479     -0.00000
    363       0.5690     -0.00000
    364       0.5802     -0.00000
    365       0.6730     -0.00000
    366       1.2056      0.00000
    367       1.3250      0.00000
    368       1.3333      0.00000
    369       1.4036      0.00000
    370       1.5046      0.00000
    371       1.6018      0.00000
    372       1.6453      0.00000
    373       1.7000      0.00000
    374       1.7018      0.00000
    375       1.7725      0.00000
    376       1.8515      0.00000
    377       1.9618      0.00000
    378       2.0234      0.00000
    379       2.0304      0.00000
    380       2.2048      0.00000
    381       2.2110      0.00000
    382       2.6796      0.00000
    383       2.7050      0.00000
    384       2.7118      0.00000
    385       2.7546      0.00000
    386       2.9048      0.00000
    387       3.0046      0.00000
    388       3.2453      0.00000
    389       3.2468      0.00000
    390       3.2799      0.00000
    391       3.3079      0.00000
    392       3.7004      0.00000
    393       3.7450      0.00000
    394       3.8606      0.00000
    395       3.8952      0.00000
    396       3.9578      0.00000
    397       4.0207      0.00000
    398       4.0651      0.00000
    399       4.1720      0.00000
    400       4.1856      0.00000
    401       4.5874      0.00000
    402       4.9705      0.00000
    403       4.9780      0.00000
    404       5.0045      0.00000
    405       5.0809      0.00000
    406       5.1605      0.00000
    407       5.1834      0.00000
    408       5.3178      0.00000
    409       5.3671      0.00000
    410       5.3845      0.00000
    411       5.4167      0.00000
    412       5.4663      0.00000
    413       5.6162      0.00000
    414       5.6627      0.00000
    415       5.7034      0.00000
    416       5.7504      0.00000
    417       5.8312      0.00000
    418       5.8651      0.00000
    419       5.9077      0.00000
    420       5.9095      0.00000
    421       5.9176      0.00000
    422       5.9307      0.00000
    423       5.9666      0.00000
    424       5.9866      0.00000
    425       6.0231      0.00000
    426       6.0670      0.00000
    427       6.1552      0.00000
    428       6.2400      0.00000
    429       6.3573      0.00000
    430       6.4286      0.00000
    431       6.4707      0.00000
    432       6.5085      0.00000
    433       6.5867      0.00000
    434       6.6586      0.00000
    435       6.6905      0.00000
    436       6.6978      0.00000
    437       6.7286      0.00000
    438       6.7638      0.00000
    439       6.7846      0.00000
    440       6.8135      0.00000
    441       6.8371      0.00000
    442       6.8762      0.00000
    443       6.9701      0.00000
    444       6.9950      0.00000
    445       7.0402      0.00000
    446       7.1659      0.00000
    447       7.2510      0.00000
    448       7.2880      0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.0159      1.00000
      2     -22.3837      1.00000
      3     -21.5651      1.00000
      4     -20.4703      1.00000
      5     -10.3029      1.00000
      6      -9.9822      1.00000
      7      -9.6505      1.00000
      8      -9.6003      1.00000
      9      -8.9709      1.00000
     10      -8.3605      1.00000
     11      -8.3586      1.00000
     12      -8.2950      1.00000
     13      -7.6771      1.00000
     14      -7.5262      1.00000
     15      -7.4704      1.00000
     16      -7.4612      1.00000
     17      -7.3420      1.00000
     18      -7.1656      1.00000
     19      -7.1530      1.00000
     20      -7.1368      1.00000
     21      -7.1327      1.00000
     22      -7.1194      1.00000
     23      -6.9731      1.00000
     24      -6.9486      1.00000
     25      -6.8983      1.00000
     26      -6.8529      1.00000
     27      -6.7927      1.00000
     28      -6.7915      1.00000
     29      -6.7489      1.00000
     30      -6.7268      1.00000
     31      -6.7174      1.00000
     32      -6.6250      1.00000
     33      -6.6166      1.00000
     34      -6.5826      1.00000
     35      -6.5104      1.00000
     36      -6.5084      1.00000
     37      -6.4966      1.00000
     38      -6.4003      1.00000
     39      -6.3942      1.00000
     40      -6.3903      1.00000
     41      -6.3697      1.00000
     42      -6.3667      1.00000
     43      -6.2627      1.00000
     44      -6.2583      1.00000
     45      -6.2399      1.00000
     46      -6.2038      1.00000
     47      -6.1927      1.00000
     48      -6.1599      1.00000
     49      -6.1459      1.00000
     50      -6.1425      1.00000
     51      -6.0794      1.00000
     52      -6.0767      1.00000
     53      -6.0576      1.00000
     54      -6.0505      1.00000
     55      -6.0325      1.00000
     56      -6.0303      1.00000
     57      -6.0115      1.00000
     58      -6.0048      1.00000
     59      -5.9966      1.00000
     60      -5.9876      1.00000
     61      -5.9831      1.00000
     62      -5.9769      1.00000
     63      -5.9748      1.00000
     64      -5.9732      1.00000
     65      -5.9008      1.00000
     66      -5.8960      1.00000
     67      -5.8462      1.00000
     68      -5.8176      1.00000
     69      -5.8032      1.00000
     70      -5.7575      1.00000
     71      -5.7230      1.00000
     72      -5.6928      1.00000
     73      -5.6438      1.00000
     74      -5.6350      1.00000
     75      -5.6322      1.00000
     76      -5.5914      1.00000
     77      -5.5674      1.00000
     78      -5.5611      1.00000
     79      -5.4383      1.00000
     80      -5.4365      1.00000
     81      -5.3292      1.00000
     82      -5.3233      1.00000
     83      -5.2820      1.00000
     84      -5.2646      1.00000
     85      -5.2308      1.00000
     86      -5.2141      1.00000
     87      -5.2006      1.00000
     88      -5.1220      1.00000
     89      -5.1102      1.00000
     90      -5.0984      1.00000
     91      -5.0933      1.00000
     92      -5.0549      1.00000
     93      -5.0419      1.00000
     94      -5.0262      1.00000
     95      -5.0171      1.00000
     96      -4.9823      1.00000
     97      -4.9436      1.00000
     98      -4.9224      1.00000
     99      -4.8886      1.00000
    100      -4.8617      1.00000
    101      -4.8205      1.00000
    102      -4.8149      1.00000
    103      -4.8051      1.00000
    104      -4.7798      1.00000
    105      -4.7762      1.00000
    106      -4.7532      1.00000
    107      -4.7438      1.00000
    108      -4.7119      1.00000
    109      -4.6605      1.00000
    110      -4.6508      1.00000
    111      -4.6294      1.00000
    112      -4.6271      1.00000
    113      -4.5960      1.00000
    114      -4.5782      1.00000
    115      -4.5422      1.00000
    116      -4.5266      1.00000
    117      -4.4883      1.00000
    118      -4.4094      1.00000
    119      -4.4029      1.00000
    120      -4.3983      1.00000
    121      -4.3604      1.00000
    122      -4.3491      1.00000
    123      -4.2903      1.00000
    124      -4.2738      1.00000
    125      -4.2341      1.00000
    126      -4.2019      1.00000
    127      -4.1915      1.00000
    128      -4.1870      1.00000
    129      -4.1738      1.00000
    130      -4.1640      1.00000
    131      -4.1483      1.00000
    132      -4.0895      1.00000
    133      -4.0877      1.00000
    134      -4.0810      1.00000
    135      -4.0779      1.00000
    136      -4.0711      1.00000
    137      -4.0241      1.00000
    138      -4.0226      1.00000
    139      -4.0167      1.00000
    140      -4.0015      1.00000
    141      -3.9889      1.00000
    142      -3.9690      1.00000
    143      -3.9639      1.00000
    144      -3.9285      1.00000
    145      -3.9088      1.00000
    146      -3.8885      1.00000
    147      -3.8038      1.00000
    148      -3.7927      1.00000
    149      -3.7863      1.00000
    150      -3.7802      1.00000
    151      -3.7709      1.00000
    152      -3.7680      1.00000
    153      -3.7454      1.00000
    154      -3.7010      1.00000
    155      -3.6984      1.00000
    156      -3.6792      1.00000
    157      -3.6617      1.00000
    158      -3.6577      1.00000
    159      -3.6338      1.00000
    160      -3.6244      1.00000
    161      -3.5988      1.00000
    162      -3.5904      1.00000
    163      -3.5857      1.00000
    164      -3.5740      1.00000
    165      -3.5680      1.00000
    166      -3.5611      1.00000
    167      -3.5434      1.00000
    168      -3.5317      1.00000
    169      -3.5191      1.00000
    170      -3.4734      1.00000
    171      -3.4687      1.00000
    172      -3.4490      1.00000
    173      -3.4393      1.00000
    174      -3.4305      1.00000
    175      -3.4202      1.00000
    176      -3.4087      1.00000
    177      -3.4032      1.00000
    178      -3.3887      1.00000
    179      -3.3800      1.00000
    180      -3.3725      1.00000
    181      -3.3248      1.00000
    182      -3.3133      1.00000
    183      -3.2953      1.00000
    184      -3.2905      1.00000
    185      -3.2692      1.00000
    186      -3.2576      1.00000
    187      -3.2565      1.00000
    188      -3.2400      1.00000
    189      -3.2312      1.00000
    190      -3.2250      1.00000
    191      -3.2207      1.00000
    192      -3.2066      1.00000
    193      -3.1966      1.00000
    194      -3.1882      1.00000
    195      -3.1803      1.00000
    196      -3.1775      1.00000
    197      -3.1655      1.00000
    198      -3.1403      1.00000
    199      -3.1155      1.00000
    200      -3.0213      1.00000
    201      -3.0191      1.00000
    202      -3.0034      1.00000
    203      -2.9402      1.00000
    204      -2.9324      1.00000
    205      -2.9246      1.00000
    206      -2.9064      1.00000
    207      -2.8989      1.00000
    208      -2.8855      1.00000
    209      -2.8165      1.00000
    210      -2.8001      1.00000
    211      -2.7943      1.00000
    212      -2.7918      1.00000
    213      -2.7817      1.00000
    214      -2.7785      1.00000
    215      -2.6472      1.00000
    216      -2.6421      1.00000
    217      -2.6296      1.00000
    218      -2.6240      1.00000
    219      -2.6180      1.00000
    220      -2.5759      1.00000
    221      -2.4789      1.00000
    222      -2.4683      1.00000
    223      -2.4579      1.00000
    224      -2.4529      1.00000
    225      -2.4472      1.00000
    226      -2.4438      1.00000
    227      -2.4421      1.00000
    228      -2.4391      1.00000
    229      -2.4335      1.00000
    230      -2.4292      1.00000
    231      -2.4085      1.00000
    232      -2.3906      1.00000
    233      -2.3639      1.00000
    234      -2.3535      1.00000
    235      -2.3438      1.00000
    236      -2.3358      1.00000
    237      -2.2595      1.00000
    238      -2.2530      1.00000
    239      -2.2468      1.00000
    240      -2.2437      1.00000
    241      -2.2008      1.00000
    242      -2.1792      1.00000
    243      -2.1726      1.00000
    244      -2.1228      1.00000
    245      -2.0749      1.00000
    246      -2.0532      1.00000
    247      -2.0430      1.00000
    248      -2.0070      1.00000
    249      -1.9978      1.00000
    250      -1.9847      1.00000
    251      -1.9717      1.00000
    252      -1.9604      1.00000
    253      -1.8855      1.00000
    254      -1.8788      1.00000
    255      -1.8617      1.00000
    256      -1.8548      1.00000
    257      -1.7926      1.00000
    258      -1.7849      1.00000
    259      -1.7015      1.00000
    260      -1.6856      1.00000
    261      -1.6789      1.00000
    262      -1.6605      1.00000
    263      -1.6550      1.00000
    264      -1.6410      1.00000
    265      -1.6365      1.00000
    266      -1.6033      1.00000
    267      -1.5952      1.00000
    268      -1.5045      1.00000
    269      -1.4959      1.00000
    270      -1.4838      1.00000
    271      -1.4746      1.00000
    272      -1.4711      1.00000
    273      -1.4610      1.00000
    274      -1.4161      1.00000
    275      -1.4111      1.00000
    276      -1.3954      1.00000
    277      -1.3845      1.00000
    278      -1.3818      1.00000
    279      -1.3756      1.00000
    280      -1.3710      1.00000
    281      -1.3488      1.00000
    282      -1.3397      1.00000
    283      -1.3351      1.00000
    284      -1.3074      1.00000
    285      -1.2855      1.00000
    286      -1.2744      1.00000
    287      -1.2620      1.00000
    288      -1.2295      1.00000
    289      -1.2114      1.00000
    290      -1.1830      1.00000
    291      -1.1808      1.00000
    292      -1.1317      1.00000
    293      -1.1218      1.00000
    294      -1.1179      1.00000
    295      -1.1149      1.00000
    296      -1.0976      1.00000
    297      -1.0663      1.00000
    298      -0.9623      1.00000
    299      -0.9505      1.00000
    300      -0.9297      1.00000
    301      -0.9098      1.00000
    302      -0.8970      1.00000
    303      -0.8943      1.00000
    304      -0.8680      1.00000
    305      -0.8493      1.00000
    306      -0.8305      1.00000
    307      -0.7933      1.00000
    308      -0.7805      1.00000
    309      -0.7621      1.00000
    310      -0.7237      1.00000
    311      -0.7097      1.00000
    312      -0.7093      1.00000
    313      -0.6901      1.00000
    314      -0.6610      1.00000
    315      -0.6443      1.00000
    316      -0.6417      1.00000
    317      -0.5934      1.00000
    318      -0.5894      1.00000
    319      -0.5853      1.00000
    320      -0.5784      1.00000
    321      -0.5315      1.00000
    322      -0.5261      1.00000
    323      -0.4936      1.00000
    324      -0.4845      1.00000
    325      -0.4701      1.00000
    326      -0.4620      1.00000
    327      -0.4583      1.00000
    328      -0.4477      1.00001
    329      -0.4410      1.00001
    330      -0.4121      1.00037
    331      -0.4081      1.00055
    332      -0.3999      1.00118
    333      -0.3987      1.00131
    334      -0.3822      1.00490
    335      -0.3772      1.00693
    336      -0.3332      1.03480
    337      -0.2891      0.72733
    338      -0.2672      0.36888
    339      -0.2568      0.21291
    340      -0.2498      0.12676
    341      -0.2089     -0.03416
    342      -0.2001     -0.02773
    343      -0.1967     -0.02463
    344      -0.1946     -0.02262
    345      -0.1885     -0.01720
    346      -0.1814     -0.01177
    347      -0.1664     -0.00438
    348      -0.1631     -0.00343
    349      -0.0383     -0.00000
    350      -0.0112     -0.00000
    351      -0.0031     -0.00000
    352       0.0206     -0.00000
    353       0.0345     -0.00000
    354       0.0498     -0.00000
    355       0.0642     -0.00000
    356       0.0647     -0.00000
    357       0.2649     -0.00000
    358       0.3821     -0.00000
    359       0.3946     -0.00000
    360       0.3960     -0.00000
    361       0.4954     -0.00000
    362       0.5416     -0.00000
    363       0.5697     -0.00000
    364       0.5788     -0.00000
    365       0.6707     -0.00000
    366       1.2076      0.00000
    367       1.3291      0.00000
    368       1.3330      0.00000
    369       1.3945      0.00000
    370       1.5005      0.00000
    371       1.5969      0.00000
    372       1.6550      0.00000
    373       1.6988      0.00000
    374       1.7017      0.00000
    375       1.7618      0.00000
    376       1.8824      0.00000
    377       1.9489      0.00000
    378       2.0211      0.00000
    379       2.0267      0.00000
    380       2.2039      0.00000
    381       2.2087      0.00000
    382       2.6792      0.00000
    383       2.7015      0.00000
    384       2.7170      0.00000
    385       2.7497      0.00000
    386       2.8880      0.00000
    387       3.0257      0.00000
    388       3.2458      0.00000
    389       3.2487      0.00000
    390       3.2758      0.00000
    391       3.3057      0.00000
    392       3.7029      0.00000
    393       3.7590      0.00000
    394       3.8297      0.00000
    395       3.8819      0.00000
    396       3.9826      0.00000
    397       4.0194      0.00000
    398       4.0467      0.00000
    399       4.1683      0.00000
    400       4.1992      0.00000
    401       4.6073      0.00000
    402       4.9359      0.00000
    403       4.9780      0.00000
    404       4.9879      0.00000
    405       5.1175      0.00000
    406       5.1710      0.00000
    407       5.2247      0.00000
    408       5.3226      0.00000
    409       5.3672      0.00000
    410       5.3809      0.00000
    411       5.4174      0.00000
    412       5.4723      0.00000
    413       5.5899      0.00000
    414       5.6487      0.00000
    415       5.6985      0.00000
    416       5.7491      0.00000
    417       5.8238      0.00000
    418       5.8618      0.00000
    419       5.8852      0.00000
    420       5.9037      0.00000
    421       5.9166      0.00000
    422       5.9271      0.00000
    423       5.9362      0.00000
    424       5.9587      0.00000
    425       6.0238      0.00000
    426       6.0620      0.00000
    427       6.1767      0.00000
    428       6.2732      0.00000
    429       6.3371      0.00000
    430       6.4245      0.00000
    431       6.4514      0.00000
    432       6.5927      0.00000
    433       6.5994      0.00000
    434       6.6509      0.00000
    435       6.6671      0.00000
    436       6.7092      0.00000
    437       6.7226      0.00000
    438       6.7445      0.00000
    439       6.7903      0.00000
    440       6.8225      0.00000
    441       6.8491      0.00000
    442       6.8991      0.00000
    443       6.9641      0.00000
    444       7.0284      0.00000
    445       7.0478      0.00000
    446       7.1585      0.00000
    447       7.2789      0.00000
    448       7.3084      0.00000

 k-point     5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.0159      1.00000
      2     -22.3838      1.00000
      3     -21.5652      1.00000
      4     -20.4703      1.00000
      5     -10.3029      1.00000
      6      -9.9822      1.00000
      7      -9.6014      1.00000
      8      -9.1884      1.00000
      9      -9.1856      1.00000
     10      -9.1812      1.00000
     11      -7.8787      1.00000
     12      -7.8454      1.00000
     13      -7.8400      1.00000
     14      -7.5308      1.00000
     15      -7.4917      1.00000
     16      -7.4817      1.00000
     17      -7.4695      1.00000
     18      -7.0501      1.00000
     19      -7.0164      1.00000
     20      -7.0139      1.00000
     21      -7.0096      1.00000
     22      -7.0063      1.00000
     23      -6.9997      1.00000
     24      -6.8720      1.00000
     25      -6.7274      1.00000
     26      -6.7224      1.00000
     27      -6.7170      1.00000
     28      -6.7146      1.00000
     29      -6.7110      1.00000
     30      -6.6978      1.00000
     31      -6.6529      1.00000
     32      -6.6478      1.00000
     33      -6.6460      1.00000
     34      -6.6447      1.00000
     35      -6.6395      1.00000
     36      -6.6351      1.00000
     37      -6.5075      1.00000
     38      -6.5032      1.00000
     39      -6.5011      1.00000
     40      -6.5003      1.00000
     41      -6.4942      1.00000
     42      -6.4843      1.00000
     43      -6.4508      1.00000
     44      -6.4483      1.00000
     45      -6.4405      1.00000
     46      -6.2199      1.00000
     47      -6.2062      1.00000
     48      -6.2020      1.00000
     49      -6.1997      1.00000
     50      -6.1957      1.00000
     51      -6.1906      1.00000
     52      -6.1892      1.00000
     53      -6.1544      1.00000
     54      -6.0812      1.00000
     55      -6.0758      1.00000
     56      -6.0696      1.00000
     57      -6.0363      1.00000
     58      -6.0063      1.00000
     59      -6.0056      1.00000
     60      -6.0033      1.00000
     61      -6.0017      1.00000
     62      -6.0007      1.00000
     63      -5.8180      1.00000
     64      -5.7279      1.00000
     65      -5.7217      1.00000
     66      -5.7062      1.00000
     67      -5.7012      1.00000
     68      -5.7001      1.00000
     69      -5.6973      1.00000
     70      -5.6940      1.00000
     71      -5.6925      1.00000
     72      -5.6790      1.00000
     73      -5.6592      1.00000
     74      -5.6551      1.00000
     75      -5.6229      1.00000
     76      -5.5693      1.00000
     77      -5.5673      1.00000
     78      -5.5606      1.00000
     79      -5.5536      1.00000
     80      -5.5504      1.00000
     81      -5.5449      1.00000
     82      -5.4408      1.00000
     83      -5.4371      1.00000
     84      -5.4185      1.00000
     85      -5.2301      1.00000
     86      -5.2139      1.00000
     87      -5.2076      1.00000
     88      -5.1342      1.00000
     89      -5.0904      1.00000
     90      -5.0860      1.00000
     91      -5.0830      1.00000
     92      -5.0816      1.00000
     93      -5.0774      1.00000
     94      -5.0691      1.00000
     95      -5.0645      1.00000
     96      -5.0599      1.00000
     97      -5.0530      1.00000
     98      -5.0412      1.00000
     99      -4.9416      1.00000
    100      -4.9346      1.00000
    101      -4.9319      1.00000
    102      -4.8521      1.00000
    103      -4.8152      1.00000
    104      -4.7488      1.00000
    105      -4.7421      1.00000
    106      -4.7392      1.00000
    107      -4.7296      1.00000
    108      -4.7219      1.00000
    109      -4.7162      1.00000
    110      -4.6783      1.00000
    111      -4.5838      1.00000
    112      -4.5820      1.00000
    113      -4.5624      1.00000
    114      -4.4619      1.00000
    115      -4.4587      1.00000
    116      -4.4400      1.00000
    117      -4.3629      1.00000
    118      -4.3588      1.00000
    119      -4.3578      1.00000
    120      -4.3542      1.00000
    121      -4.3529      1.00000
    122      -4.3489      1.00000
    123      -4.3469      1.00000
    124      -4.3447      1.00000
    125      -4.3379      1.00000
    126      -4.3347      1.00000
    127      -4.3320      1.00000
    128      -4.3175      1.00000
    129      -4.2307      1.00000
    130      -4.0804      1.00000
    131      -4.0584      1.00000
    132      -4.0523      1.00000
    133      -4.0306      1.00000
    134      -4.0289      1.00000
    135      -4.0212      1.00000
    136      -4.0168      1.00000
    137      -4.0100      1.00000
    138      -3.9915      1.00000
    139      -3.9711      1.00000
    140      -3.9616      1.00000
    141      -3.8873      1.00000
    142      -3.8834      1.00000
    143      -3.8750      1.00000
    144      -3.8719      1.00000
    145      -3.8654      1.00000
    146      -3.8627      1.00000
    147      -3.7898      1.00000
    148      -3.7858      1.00000
    149      -3.7819      1.00000
    150      -3.7792      1.00000
    151      -3.7781      1.00000
    152      -3.7748      1.00000
    153      -3.7703      1.00000
    154      -3.7551      1.00000
    155      -3.7446      1.00000
    156      -3.7140      1.00000
    157      -3.7059      1.00000
    158      -3.7002      1.00000
    159      -3.6990      1.00000
    160      -3.6850      1.00000
    161      -3.6802      1.00000
    162      -3.6419      1.00000
    163      -3.6312      1.00000
    164      -3.6194      1.00000
    165      -3.5633      1.00000
    166      -3.5597      1.00000
    167      -3.5213      1.00000
    168      -3.4978      1.00000
    169      -3.4946      1.00000
    170      -3.4897      1.00000
    171      -3.4885      1.00000
    172      -3.4825      1.00000
    173      -3.4786      1.00000
    174      -3.4762      1.00000
    175      -3.4721      1.00000
    176      -3.4643      1.00000
    177      -3.4499      1.00000
    178      -3.4464      1.00000
    179      -3.4335      1.00000
    180      -3.3988      1.00000
    181      -3.3955      1.00000
    182      -3.3916      1.00000
    183      -3.3466      1.00000
    184      -3.3413      1.00000
    185      -3.3298      1.00000
    186      -3.3155      1.00000
    187      -3.3110      1.00000
    188      -3.3012      1.00000
    189      -3.2817      1.00000
    190      -3.2575      1.00000
    191      -3.2444      1.00000
    192      -3.1817      1.00000
    193      -3.1735      1.00000
    194      -3.1609      1.00000
    195      -3.1550      1.00000
    196      -3.1441      1.00000
    197      -3.0567      1.00000
    198      -3.0527      1.00000
    199      -3.0490      1.00000
    200      -3.0437      1.00000
    201      -3.0367      1.00000
    202      -3.0168      1.00000
    203      -2.9812      1.00000
    204      -2.9718      1.00000
    205      -2.9459      1.00000
    206      -2.8961      1.00000
    207      -2.8714      1.00000
    208      -2.8668      1.00000
    209      -2.7820      1.00000
    210      -2.7762      1.00000
    211      -2.7533      1.00000
    212      -2.7497      1.00000
    213      -2.5026      1.00000
    214      -2.4928      1.00000
    215      -2.4811      1.00000
    216      -2.4282      1.00000
    217      -2.4209      1.00000
    218      -2.4187      1.00000
    219      -2.4120      1.00000
    220      -2.4074      1.00000
    221      -2.4024      1.00000
    222      -2.3790      1.00000
    223      -2.3726      1.00000
    224      -2.3630      1.00000
    225      -2.3310      1.00000
    226      -2.3203      1.00000
    227      -2.3045      1.00000
    228      -2.2904      1.00000
    229      -2.2806      1.00000
    230      -2.2700      1.00000
    231      -2.2602      1.00000
    232      -2.2562      1.00000
    233      -2.2495      1.00000
    234      -2.2393      1.00000
    235      -2.2338      1.00000
    236      -2.2213      1.00000
    237      -2.2167      1.00000
    238      -2.1577      1.00000
    239      -2.1412      1.00000
    240      -2.1322      1.00000
    241      -2.1238      1.00000
    242      -2.1213      1.00000
    243      -2.1187      1.00000
    244      -2.1073      1.00000
    245      -2.0966      1.00000
    246      -2.0638      1.00000
    247      -1.9978      1.00000
    248      -1.9958      1.00000
    249      -1.9868      1.00000
    250      -1.9812      1.00000
    251      -1.9781      1.00000
    252      -1.9717      1.00000
    253      -1.9601      1.00000
    254      -1.9336      1.00000
    255      -1.9327      1.00000
    256      -1.9286      1.00000
    257      -1.9214      1.00000
    258      -1.9097      1.00000
    259      -1.8881      1.00000
    260      -1.8850      1.00000
    261      -1.8780      1.00000
    262      -1.6601      1.00000
    263      -1.6447      1.00000
    264      -1.6222      1.00000
    265      -1.5433      1.00000
    266      -1.5376      1.00000
    267      -1.5335      1.00000
    268      -1.4913      1.00000
    269      -1.4836      1.00000
    270      -1.4781      1.00000
    271      -1.4758      1.00000
    272      -1.4722      1.00000
    273      -1.4486      1.00000
    274      -1.3817      1.00000
    275      -1.3777      1.00000
    276      -1.3605      1.00000
    277      -1.2767      1.00000
    278      -1.2675      1.00000
    279      -1.2622      1.00000
    280      -1.2575      1.00000
    281      -1.2532      1.00000
    282      -1.2486      1.00000
    283      -1.2420      1.00000
    284      -1.2366      1.00000
    285      -1.2130      1.00000
    286      -1.1551      1.00000
    287      -1.1322      1.00000
    288      -1.1232      1.00000
    289      -1.1097      1.00000
    290      -1.1070      1.00000
    291      -1.1004      1.00000
    292      -1.0974      1.00000
    293      -1.0896      1.00000
    294      -1.0883      1.00000
    295      -1.0849      1.00000
    296      -1.0809      1.00000
    297      -1.0598      1.00000
    298      -1.0515      1.00000
    299      -1.0498      1.00000
    300      -1.0437      1.00000
    301      -1.0005      1.00000
    302      -0.9907      1.00000
    303      -0.9608      1.00000
    304      -0.8873      1.00000
    305      -0.8174      1.00000
    306      -0.8094      1.00000
    307      -0.7992      1.00000
    308      -0.7911      1.00000
    309      -0.7875      1.00000
    310      -0.7422      1.00000
    311      -0.6961      1.00000
    312      -0.6905      1.00000
    313      -0.6810      1.00000
    314      -0.6229      1.00000
    315      -0.6120      1.00000
    316      -0.6097      1.00000
    317      -0.6060      1.00000
    318      -0.6011      1.00000
    319      -0.5824      1.00000
    320      -0.5785      1.00000
    321      -0.5728      1.00000
    322      -0.5549      1.00000
    323      -0.5185      1.00000
    324      -0.5113      1.00000
    325      -0.5069      1.00000
    326      -0.5033      1.00000
    327      -0.4958      1.00000
    328      -0.4872      1.00000
    329      -0.4755      1.00000
    330      -0.4683      1.00000
    331      -0.4586      1.00000
    332      -0.4533      1.00000
    333      -0.4506      1.00000
    334      -0.4482      1.00001
    335      -0.4454      1.00001
    336      -0.4385      1.00002
    337      -0.4348      1.00003
    338      -0.4321      1.00004
    339      -0.4299      1.00005
    340      -0.4080      1.00055
    341      -0.4004      1.00112
    342      -0.3962      1.00162
    343      -0.2853      0.66968
    344      -0.1708     -0.00600
    345      -0.1639     -0.00364
    346      -0.1609     -0.00288
    347      -0.1543     -0.00167
    348      -0.1511     -0.00127
    349      -0.1328     -0.00022
    350      -0.1093     -0.00001
    351      -0.1077     -0.00001
    352      -0.0728     -0.00000
    353       0.1620     -0.00000
    354       0.1649     -0.00000
    355       0.1795     -0.00000
    356       0.1834     -0.00000
    357       0.1847     -0.00000
    358       0.1907     -0.00000
    359       0.3886     -0.00000
    360       0.3978     -0.00000
    361       0.4059     -0.00000
    362       0.4105     -0.00000
    363       0.4141     -0.00000
    364       0.4151     -0.00000
    365       0.5158     -0.00000
    366       0.5346     -0.00000
    367       0.6015     -0.00000
    368       0.9237     -0.00000
    369       0.9408     -0.00000
    370       1.0479     -0.00000
    371       1.4298      0.00000
    372       1.4404      0.00000
    373       1.4512      0.00000
    374       1.4617      0.00000
    375       1.4649      0.00000
    376       1.6144      0.00000
    377       1.8708      0.00000
    378       2.4472      0.00000
    379       2.4887      0.00000
    380       2.5338      0.00000
    381       2.6132      0.00000
    382       2.6398      0.00000
    383       2.7718      0.00000
    384       3.0164      0.00000
    385       3.0200      0.00000
    386       3.0217      0.00000
    387       3.4871      0.00000
    388       3.4913      0.00000
    389       3.4995      0.00000
    390       3.7035      0.00000
    391       3.7126      0.00000
    392       3.7320      0.00000
    393       3.7542      0.00000
    394       3.7605      0.00000
    395       3.8967      0.00000
    396       3.9511      0.00000
    397       3.9610      0.00000
    398       3.9713      0.00000
    399       4.3614      0.00000
    400       4.3697      0.00000
    401       4.3803      0.00000
    402       4.6089      0.00000
    403       4.6396      0.00000
    404       4.6663      0.00000
    405       4.6824      0.00000
    406       4.8464      0.00000
    407       5.0208      0.00000
    408       5.2006      0.00000
    409       5.2947      0.00000
    410       5.3291      0.00000
    411       5.4507      0.00000
    412       5.5597      0.00000
    413       5.6894      0.00000
    414       5.7158      0.00000
    415       5.7447      0.00000
    416       5.7752      0.00000
    417       5.8183      0.00000
    418       5.8420      0.00000
    419       5.9153      0.00000
    420       5.9477      0.00000
    421       5.9913      0.00000
    422       6.0402      0.00000
    423       6.1116      0.00000
    424       6.1664      0.00000
    425       6.2668      0.00000
    426       6.3269      0.00000
    427       6.3408      0.00000
    428       6.3578      0.00000
    429       6.3805      0.00000
    430       6.4095      0.00000
    431       6.4557      0.00000
    432       6.5136      0.00000
    433       6.5483      0.00000
    434       6.5547      0.00000
    435       6.5787      0.00000
    436       6.6088      0.00000
    437       6.6741      0.00000
    438       6.7309      0.00000
    439       6.8478      0.00000
    440       6.9123      0.00000
    441       6.9256      0.00000
    442       7.0007      0.00000
    443       7.2284      0.00000
    444       7.2917      0.00000
    445       7.3422      0.00000
    446       7.4460      0.00000
    447       7.5051      0.00000
    448       7.6298      0.00000
 Fermi energy:        -0.2750555990

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0160      1.00000
      2     -22.3838      1.00000
      3     -21.5653      1.00000
      4     -20.4703      1.00000
      5     -10.3030      1.00000
      6      -9.9825      1.00000
      7      -9.8930      1.00000
      8      -9.6011      1.00000
      9      -8.5344      1.00000
     10      -8.0629      1.00000
     11      -8.0576      1.00000
     12      -8.0560      1.00000
     13      -8.0538      1.00000
     14      -8.0476      1.00000
     15      -8.0472      1.00000
     16      -7.5528      1.00000
     17      -7.3990      1.00000
     18      -7.3626      1.00000
     19      -7.1428      1.00000
     20      -7.1231      1.00000
     21      -7.1189      1.00000
     22      -7.0428      1.00000
     23      -6.9814      1.00000
     24      -6.9772      1.00000
     25      -6.9763      1.00000
     26      -6.9642      1.00000
     27      -6.9621      1.00000
     28      -6.9604      1.00000
     29      -6.9589      1.00000
     30      -6.9575      1.00000
     31      -6.7799      1.00000
     32      -6.5193      1.00000
     33      -6.5150      1.00000
     34      -6.5083      1.00000
     35      -6.2324      1.00000
     36      -6.2158      1.00000
     37      -6.2144      1.00000
     38      -6.2128      1.00000
     39      -6.2118      1.00000
     40      -6.2108      1.00000
     41      -6.2093      1.00000
     42      -6.2074      1.00000
     43      -6.2061      1.00000
     44      -6.2055      1.00000
     45      -6.2042      1.00000
     46      -6.2019      1.00000
     47      -6.1998      1.00000
     48      -6.1989      1.00000
     49      -6.1976      1.00000
     50      -6.1887      1.00000
     51      -6.1574      1.00000
     52      -6.1141      1.00000
     53      -6.1117      1.00000
     54      -6.1083      1.00000
     55      -6.0630      1.00000
     56      -6.0597      1.00000
     57      -6.0500      1.00000
     58      -6.0467      1.00000
     59      -6.0443      1.00000
     60      -6.0405      1.00000
     61      -5.9148      1.00000
     62      -5.8567      1.00000
     63      -5.8530      1.00000
     64      -5.8513      1.00000
     65      -5.8465      1.00000
     66      -5.8397      1.00000
     67      -5.7720      1.00000
     68      -5.7326      1.00000
     69      -5.7277      1.00000
     70      -5.7264      1.00000
     71      -5.7231      1.00000
     72      -5.7222      1.00000
     73      -5.6852      1.00000
     74      -5.3853      1.00000
     75      -5.3773      1.00000
     76      -5.3743      1.00000
     77      -5.3729      1.00000
     78      -5.3715      1.00000
     79      -5.3693      1.00000
     80      -5.3071      1.00000
     81      -5.2842      1.00000
     82      -5.2795      1.00000
     83      -5.2289      1.00000
     84      -5.2186      1.00000
     85      -5.2160      1.00000
     86      -5.2147      1.00000
     87      -5.2133      1.00000
     88      -5.1960      1.00000
     89      -5.1807      1.00000
     90      -5.1788      1.00000
     91      -5.1768      1.00000
     92      -5.1733      1.00000
     93      -5.1681      1.00000
     94      -5.1652      1.00000
     95      -4.9110      1.00000
     96      -4.7822      1.00000
     97      -4.7696      1.00000
     98      -4.7662      1.00000
     99      -4.7605      1.00000
    100      -4.7568      1.00000
    101      -4.7372      1.00000
    102      -4.7173      1.00000
    103      -4.7166      1.00000
    104      -4.7120      1.00000
    105      -4.7095      1.00000
    106      -4.7063      1.00000
    107      -4.7046      1.00000
    108      -4.7020      1.00000
    109      -4.6983      1.00000
    110      -4.6978      1.00000
    111      -4.6943      1.00000
    112      -4.6870      1.00000
    113      -4.6475      1.00000
    114      -4.5746      1.00000
    115      -4.5703      1.00000
    116      -4.5672      1.00000
    117      -4.5635      1.00000
    118      -4.5622      1.00000
    119      -4.5002      1.00000
    120      -4.3044      1.00000
    121      -4.2903      1.00000
    122      -4.2840      1.00000
    123      -4.2817      1.00000
    124      -4.2743      1.00000
    125      -4.2721      1.00000
    126      -4.2682      1.00000
    127      -4.2659      1.00000
    128      -4.2605      1.00000
    129      -4.2069      1.00000
    130      -4.1865      1.00000
    131      -4.1809      1.00000
    132      -4.1666      1.00000
    133      -4.1340      1.00000
    134      -4.1247      1.00000
    135      -4.1171      1.00000
    136      -4.1148      1.00000
    137      -4.1107      1.00000
    138      -4.1091      1.00000
    139      -4.0780      1.00000
    140      -3.9776      1.00000
    141      -3.9701      1.00000
    142      -3.9645      1.00000
    143      -3.9625      1.00000
    144      -3.9595      1.00000
    145      -3.9530      1.00000
    146      -3.9489      1.00000
    147      -3.9475      1.00000
    148      -3.9339      1.00000
    149      -3.8415      1.00000
    150      -3.8398      1.00000
    151      -3.7420      1.00000
    152      -3.7376      1.00000
    153      -3.7342      1.00000
    154      -3.7319      1.00000
    155      -3.7275      1.00000
    156      -3.7121      1.00000
    157      -3.6554      1.00000
    158      -3.6482      1.00000
    159      -3.6446      1.00000
    160      -3.5051      1.00000
    161      -3.4881      1.00000
    162      -3.4865      1.00000
    163      -3.4845      1.00000
    164      -3.4827      1.00000
    165      -3.4745      1.00000
    166      -3.4133      1.00000
    167      -3.4015      1.00000
    168      -3.3871      1.00000
    169      -3.3856      1.00000
    170      -3.3766      1.00000
    171      -3.3720      1.00000
    172      -3.3657      1.00000
    173      -3.3648      1.00000
    174      -3.3242      1.00000
    175      -3.3198      1.00000
    176      -3.3107      1.00000
    177      -3.3009      1.00000
    178      -3.2962      1.00000
    179      -3.2926      1.00000
    180      -3.2912      1.00000
    181      -3.2885      1.00000
    182      -3.2875      1.00000
    183      -3.2860      1.00000
    184      -3.2840      1.00000
    185      -3.2822      1.00000
    186      -3.2819      1.00000
    187      -3.2781      1.00000
    188      -3.2772      1.00000
    189      -3.2755      1.00000
    190      -3.2707      1.00000
    191      -3.2684      1.00000
    192      -3.2665      1.00000
    193      -3.2642      1.00000
    194      -3.2439      1.00000
    195      -3.1549      1.00000
    196      -3.1530      1.00000
    197      -3.1453      1.00000
    198      -3.1431      1.00000
    199      -3.1400      1.00000
    200      -3.1370      1.00000
    201      -3.0949      1.00000
    202      -3.0934      1.00000
    203      -3.0829      1.00000
    204      -3.0743      1.00000
    205      -3.0701      1.00000
    206      -3.0462      1.00000
    207      -3.0330      1.00000
    208      -2.9952      1.00000
    209      -2.9927      1.00000
    210      -2.9868      1.00000
    211      -2.9664      1.00000
    212      -2.9659      1.00000
    213      -2.9624      1.00000
    214      -2.9479      1.00000
    215      -2.9281      1.00000
    216      -2.8773      1.00000
    217      -2.7792      1.00000
    218      -2.5891      1.00000
    219      -2.5842      1.00000
    220      -2.5801      1.00000
    221      -2.5798      1.00000
    222      -2.5762      1.00000
    223      -2.5698      1.00000
    224      -2.5097      1.00000
    225      -2.5085      1.00000
    226      -2.5052      1.00000
    227      -2.5040      1.00000
    228      -2.5034      1.00000
    229      -2.5002      1.00000
    230      -2.4674      1.00000
    231      -2.4640      1.00000
    232      -2.4587      1.00000
    233      -2.4027      1.00000
    234      -2.3932      1.00000
    235      -2.3684      1.00000
    236      -2.3197      1.00000
    237      -2.3147      1.00000
    238      -2.3081      1.00000
    239      -2.3065      1.00000
    240      -2.3047      1.00000
    241      -2.2919      1.00000
    242      -2.2382      1.00000
    243      -2.2179      1.00000
    244      -2.2136      1.00000
    245      -2.2104      1.00000
    246      -2.2071      1.00000
    247      -2.1174      1.00000
    248      -1.9726      1.00000
    249      -1.9427      1.00000
    250      -1.9358      1.00000
    251      -1.9323      1.00000
    252      -1.9126      1.00000
    253      -1.9116      1.00000
    254      -1.9097      1.00000
    255      -1.8724      1.00000
    256      -1.8589      1.00000
    257      -1.8532      1.00000
    258      -1.8407      1.00000
    259      -1.8295      1.00000
    260      -1.8261      1.00000
    261      -1.8242      1.00000
    262      -1.8218      1.00000
    263      -1.7983      1.00000
    264      -1.7946      1.00000
    265      -1.7929      1.00000
    266      -1.7911      1.00000
    267      -1.7885      1.00000
    268      -1.7840      1.00000
    269      -1.6400      1.00000
    270      -1.6338      1.00000
    271      -1.6325      1.00000
    272      -1.6182      1.00000
    273      -1.6037      1.00000
    274      -1.6017      1.00000
    275      -1.5667      1.00000
    276      -1.5600      1.00000
    277      -1.5515      1.00000
    278      -1.5476      1.00000
    279      -1.5404      1.00000
    280      -1.5207      1.00000
    281      -1.5022      1.00000
    282      -1.4994      1.00000
    283      -1.4931      1.00000
    284      -1.4897      1.00000
    285      -1.4856      1.00000
    286      -1.4790      1.00000
    287      -1.4715      1.00000
    288      -1.3526      1.00000
    289      -1.3516      1.00000
    290      -1.3383      1.00000
    291      -1.3355      1.00000
    292      -1.3315      1.00000
    293      -1.3298      1.00000
    294      -1.3137      1.00000
    295      -1.2387      1.00000
    296      -1.2347      1.00000
    297      -1.2229      1.00000
    298      -1.0454      1.00000
    299      -1.0400      1.00000
    300      -1.0155      1.00000
    301      -0.8458      1.00000
    302      -0.8374      1.00000
    303      -0.8162      1.00000
    304      -0.8115      1.00000
    305      -0.8088      1.00000
    306      -0.8058      1.00000
    307      -0.7591      1.00000
    308      -0.7562      1.00000
    309      -0.7304      1.00000
    310      -0.6212      1.00000
    311      -0.6154      1.00000
    312      -0.6118      1.00000
    313      -0.6054      1.00000
    314      -0.6033      1.00000
    315      -0.5376      1.00000
    316      -0.5062      1.00000
    317      -0.4964      1.00000
    318      -0.4371      1.00002
    319      -0.4141      1.00030
    320      -0.4118      1.00038
    321      -0.4044      1.00078
    322      -0.3070      0.93695
    323      -0.2973      0.83812
    324      -0.2538      0.17388
    325      -0.2507      0.13683
    326      -0.2367      0.01859
    327      -0.2347      0.00800
    328      -0.2332      0.00111
    329      -0.2317     -0.00544
    330      -0.2307     -0.00907
    331      -0.2278     -0.01857
    332      -0.2250     -0.02514
    333      -0.2245     -0.02626
    334      -0.2222     -0.03014
    335      -0.2028     -0.03004
    336      -0.1842     -0.01379
    337      -0.1815     -0.01187
    338      -0.1790     -0.01022
    339      -0.0331     -0.00000
    340      -0.0268     -0.00000
    341      -0.0161     -0.00000
    342      -0.0095     -0.00000
    343      -0.0060     -0.00000
    344      -0.0011     -0.00000
    345       0.0018     -0.00000
    346       0.0024     -0.00000
    347       0.0181     -0.00000
    348       0.0196     -0.00000
    349       0.0237     -0.00000
    350       0.0272     -0.00000
    351       0.0293     -0.00000
    352       0.0324     -0.00000
    353       0.1637     -0.00000
    354       0.2909     -0.00000
    355       0.2950     -0.00000
    356       0.3041     -0.00000
    357       0.3242     -0.00000
    358       0.3248     -0.00000
    359       0.3298     -0.00000
    360       0.4263     -0.00000
    361       0.6644     -0.00000
    362       0.6686     -0.00000
    363       0.7196     -0.00000
    364       1.7797      0.00000
    365       1.7818      0.00000
    366       1.7837      0.00000
    367       1.7845      0.00000
    368       1.7870      0.00000
    369       1.7875      0.00000
    370       1.7990      0.00000
    371       2.0599      0.00000
    372       2.0716      0.00000
    373       2.0961      0.00000
    374       2.1044      0.00000
    375       2.1115      0.00000
    376       2.1174      0.00000
    377       2.1262      0.00000
    378       2.1369      0.00000
    379       2.2720      0.00000
    380       2.3038      0.00000
    381       2.3079      0.00000
    382       2.3185      0.00000
    383       2.3243      0.00000
    384       2.3315      0.00000
    385       2.3661      0.00000
    386       2.4536      0.00000
    387       2.4602      0.00000
    388       2.4932      0.00000
    389       2.7942      0.00000
    390       2.8005      0.00000
    391       2.8073      0.00000
    392       3.4024      0.00000
    393       3.4260      0.00000
    394       3.4301      0.00000
    395       3.4376      0.00000
    396       3.4538      0.00000
    397       3.5366      0.00000
    398       4.1244      0.00000
    399       4.2270      0.00000
    400       4.3042      0.00000
    401       4.4035      0.00000
    402       4.4271      0.00000
    403       4.4968      0.00000
    404       4.7042      0.00000
    405       5.1209      0.00000
    406       5.1975      0.00000
    407       5.2464      0.00000
    408       5.2638      0.00000
    409       5.2863      0.00000
    410       5.3059      0.00000
    411       5.3193      0.00000
    412       5.3794      0.00000
    413       5.4873      0.00000
    414       5.5703      0.00000
    415       5.6613      0.00000
    416       5.7250      0.00000
    417       5.7905      0.00000
    418       5.8191      0.00000
    419       5.8420      0.00000
    420       5.9231      0.00000
    421       5.9637      0.00000
    422       5.9978      0.00000
    423       6.1054      0.00000
    424       6.2307      0.00000
    425       6.2911      0.00000
    426       6.3265      0.00000
    427       6.3556      0.00000
    428       6.3892      0.00000
    429       6.4135      0.00000
    430       6.5309      0.00000
    431       6.7120      0.00000
    432       6.8264      0.00000
    433       6.8374      0.00000
    434       6.8817      0.00000
    435       7.0046      0.00000
    436       7.0388      0.00000
    437       7.0808      0.00000
    438       7.1170      0.00000
    439       7.2205      0.00000
    440       7.2792      0.00000
    441       7.2905      0.00000
    442       7.3820      0.00000
    443       7.3897      0.00000
    444       7.4112      0.00000
    445       7.4594      0.00000
    446       7.5152      0.00000
    447       8.6277      0.00000
    448       8.8385      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0159      1.00000
      2     -22.3837      1.00000
      3     -21.5651      1.00000
      4     -20.4702      1.00000
      5     -10.3028      1.00000
      6      -9.9821      1.00000
      7      -9.6507      1.00000
      8      -9.6000      1.00000
      9      -8.9701      1.00000
     10      -8.3630      1.00000
     11      -8.3585      1.00000
     12      -8.2945      1.00000
     13      -7.6740      1.00000
     14      -7.5311      1.00000
     15      -7.4693      1.00000
     16      -7.4633      1.00000
     17      -7.3396      1.00000
     18      -7.1650      1.00000
     19      -7.1506      1.00000
     20      -7.1371      1.00000
     21      -7.1278      1.00000
     22      -7.1212      1.00000
     23      -6.9686      1.00000
     24      -6.9522      1.00000
     25      -6.8981      1.00000
     26      -6.8541      1.00000
     27      -6.7940      1.00000
     28      -6.7898      1.00000
     29      -6.7482      1.00000
     30      -6.7287      1.00000
     31      -6.7210      1.00000
     32      -6.6240      1.00000
     33      -6.6132      1.00000
     34      -6.5832      1.00000
     35      -6.5126      1.00000
     36      -6.5078      1.00000
     37      -6.4953      1.00000
     38      -6.4046      1.00000
     39      -6.3922      1.00000
     40      -6.3885      1.00000
     41      -6.3680      1.00000
     42      -6.3630      1.00000
     43      -6.2648      1.00000
     44      -6.2557      1.00000
     45      -6.2403      1.00000
     46      -6.2051      1.00000
     47      -6.1916      1.00000
     48      -6.1598      1.00000
     49      -6.1497      1.00000
     50      -6.1415      1.00000
     51      -6.0854      1.00000
     52      -6.0830      1.00000
     53      -6.0581      1.00000
     54      -6.0528      1.00000
     55      -6.0323      1.00000
     56      -6.0296      1.00000
     57      -6.0195      1.00000
     58      -6.0020      1.00000
     59      -5.9911      1.00000
     60      -5.9894      1.00000
     61      -5.9829      1.00000
     62      -5.9783      1.00000
     63      -5.9759      1.00000
     64      -5.9735      1.00000
     65      -5.9017      1.00000
     66      -5.8948      1.00000
     67      -5.8455      1.00000
     68      -5.8184      1.00000
     69      -5.7996      1.00000
     70      -5.7544      1.00000
     71      -5.7228      1.00000
     72      -5.6962      1.00000
     73      -5.6448      1.00000
     74      -5.6352      1.00000
     75      -5.6344      1.00000
     76      -5.5945      1.00000
     77      -5.5642      1.00000
     78      -5.5586      1.00000
     79      -5.4409      1.00000
     80      -5.4377      1.00000
     81      -5.3313      1.00000
     82      -5.3233      1.00000
     83      -5.2694      1.00000
     84      -5.2611      1.00000
     85      -5.2350      1.00000
     86      -5.2136      1.00000
     87      -5.2003      1.00000
     88      -5.1165      1.00000
     89      -5.1105      1.00000
     90      -5.0954      1.00000
     91      -5.0896      1.00000
     92      -5.0607      1.00000
     93      -5.0387      1.00000
     94      -5.0301      1.00000
     95      -5.0197      1.00000
     96      -4.9824      1.00000
     97      -4.9333      1.00000
     98      -4.9197      1.00000
     99      -4.8934      1.00000
    100      -4.8598      1.00000
    101      -4.8362      1.00000
    102      -4.8189      1.00000
    103      -4.8090      1.00000
    104      -4.7843      1.00000
    105      -4.7752      1.00000
    106      -4.7541      1.00000
    107      -4.7422      1.00000
    108      -4.7104      1.00000
    109      -4.6616      1.00000
    110      -4.6514      1.00000
    111      -4.6275      1.00000
    112      -4.6064      1.00000
    113      -4.5924      1.00000
    114      -4.5812      1.00000
    115      -4.5403      1.00000
    116      -4.5296      1.00000
    117      -4.4940      1.00000
    118      -4.4034      1.00000
    119      -4.4004      1.00000
    120      -4.3831      1.00000
    121      -4.3628      1.00000
    122      -4.3551      1.00000
    123      -4.2868      1.00000
    124      -4.2815      1.00000
    125      -4.2505      1.00000
    126      -4.1993      1.00000
    127      -4.1961      1.00000
    128      -4.1919      1.00000
    129      -4.1858      1.00000
    130      -4.1635      1.00000
    131      -4.1416      1.00000
    132      -4.0926      1.00000
    133      -4.0882      1.00000
    134      -4.0874      1.00000
    135      -4.0791      1.00000
    136      -4.0691      1.00000
    137      -4.0366      1.00000
    138      -4.0256      1.00000
    139      -4.0128      1.00000
    140      -3.9929      1.00000
    141      -3.9886      1.00000
    142      -3.9626      1.00000
    143      -3.9600      1.00000
    144      -3.9277      1.00000
    145      -3.9045      1.00000
    146      -3.8814      1.00000
    147      -3.8057      1.00000
    148      -3.7955      1.00000
    149      -3.7876      1.00000
    150      -3.7821      1.00000
    151      -3.7718      1.00000
    152      -3.7695      1.00000
    153      -3.7471      1.00000
    154      -3.7095      1.00000
    155      -3.7014      1.00000
    156      -3.6781      1.00000
    157      -3.6563      1.00000
    158      -3.6505      1.00000
    159      -3.6341      1.00000
    160      -3.6267      1.00000
    161      -3.5904      1.00000
    162      -3.5864      1.00000
    163      -3.5805      1.00000
    164      -3.5709      1.00000
    165      -3.5657      1.00000
    166      -3.5560      1.00000
    167      -3.5293      1.00000
    168      -3.5201      1.00000
    169      -3.5177      1.00000
    170      -3.4700      1.00000
    171      -3.4639      1.00000
    172      -3.4483      1.00000
    173      -3.4362      1.00000
    174      -3.4298      1.00000
    175      -3.4192      1.00000
    176      -3.4014      1.00000
    177      -3.3943      1.00000
    178      -3.3843      1.00000
    179      -3.3778      1.00000
    180      -3.3712      1.00000
    181      -3.3234      1.00000
    182      -3.3168      1.00000
    183      -3.2973      1.00000
    184      -3.2881      1.00000
    185      -3.2763      1.00000
    186      -3.2627      1.00000
    187      -3.2570      1.00000
    188      -3.2415      1.00000
    189      -3.2378      1.00000
    190      -3.2276      1.00000
    191      -3.2217      1.00000
    192      -3.2181      1.00000
    193      -3.2099      1.00000
    194      -3.1927      1.00000
    195      -3.1870      1.00000
    196      -3.1788      1.00000
    197      -3.1614      1.00000
    198      -3.1337      1.00000
    199      -3.1165      1.00000
    200      -3.0375      1.00000
    201      -3.0164      1.00000
    202      -2.9975      1.00000
    203      -2.9395      1.00000
    204      -2.9308      1.00000
    205      -2.9181      1.00000
    206      -2.9113      1.00000
    207      -2.9017      1.00000
    208      -2.8863      1.00000
    209      -2.8156      1.00000
    210      -2.7978      1.00000
    211      -2.7941      1.00000
    212      -2.7887      1.00000
    213      -2.7829      1.00000
    214      -2.7782      1.00000
    215      -2.6468      1.00000
    216      -2.6385      1.00000
    217      -2.6306      1.00000
    218      -2.6244      1.00000
    219      -2.6026      1.00000
    220      -2.5889      1.00000
    221      -2.4751      1.00000
    222      -2.4642      1.00000
    223      -2.4602      1.00000
    224      -2.4556      1.00000
    225      -2.4489      1.00000
    226      -2.4459      1.00000
    227      -2.4413      1.00000
    228      -2.4352      1.00000
    229      -2.4296      1.00000
    230      -2.4279      1.00000
    231      -2.4197      1.00000
    232      -2.3878      1.00000
    233      -2.3663      1.00000
    234      -2.3577      1.00000
    235      -2.3453      1.00000
    236      -2.3395      1.00000
    237      -2.2604      1.00000
    238      -2.2551      1.00000
    239      -2.2445      1.00000
    240      -2.2355      1.00000
    241      -2.2033      1.00000
    242      -2.1869      1.00000
    243      -2.1791      1.00000
    244      -2.1242      1.00000
    245      -2.0722      1.00000
    246      -2.0491      1.00000
    247      -2.0454      1.00000
    248      -2.0126      1.00000
    249      -2.0049      1.00000
    250      -1.9846      1.00000
    251      -1.9727      1.00000
    252      -1.9537      1.00000
    253      -1.8886      1.00000
    254      -1.8759      1.00000
    255      -1.8635      1.00000
    256      -1.8494      1.00000
    257      -1.7960      1.00000
    258      -1.7875      1.00000
    259      -1.7047      1.00000
    260      -1.6791      1.00000
    261      -1.6730      1.00000
    262      -1.6640      1.00000
    263      -1.6562      1.00000
    264      -1.6431      1.00000
    265      -1.6372      1.00000
    266      -1.6007      1.00000
    267      -1.5945      1.00000
    268      -1.5065      1.00000
    269      -1.4965      1.00000
    270      -1.4770      1.00000
    271      -1.4761      1.00000
    272      -1.4698      1.00000
    273      -1.4531      1.00000
    274      -1.4194      1.00000
    275      -1.4140      1.00000
    276      -1.3921      1.00000
    277      -1.3878      1.00000
    278      -1.3823      1.00000
    279      -1.3775      1.00000
    280      -1.3732      1.00000
    281      -1.3526      1.00000
    282      -1.3382      1.00000
    283      -1.3310      1.00000
    284      -1.3090      1.00000
    285      -1.2849      1.00000
    286      -1.2765      1.00000
    287      -1.2600      1.00000
    288      -1.2271      1.00000
    289      -1.2103      1.00000
    290      -1.1841      1.00000
    291      -1.1799      1.00000
    292      -1.1325      1.00000
    293      -1.1219      1.00000
    294      -1.1199      1.00000
    295      -1.1167      1.00000
    296      -1.0974      1.00000
    297      -1.0654      1.00000
    298      -0.9627      1.00000
    299      -0.9495      1.00000
    300      -0.9279      1.00000
    301      -0.9099      1.00000
    302      -0.8983      1.00000
    303      -0.8931      1.00000
    304      -0.8741      1.00000
    305      -0.8488      1.00000
    306      -0.8298      1.00000
    307      -0.7900      1.00000
    308      -0.7811      1.00000
    309      -0.7632      1.00000
    310      -0.7230      1.00000
    311      -0.7116      1.00000
    312      -0.7094      1.00000
    313      -0.6895      1.00000
    314      -0.6597      1.00000
    315      -0.6430      1.00000
    316      -0.6406      1.00000
    317      -0.5961      1.00000
    318      -0.5907      1.00000
    319      -0.5824      1.00000
    320      -0.5751      1.00000
    321      -0.5308      1.00000
    322      -0.5262      1.00000
    323      -0.4930      1.00000
    324      -0.4825      1.00000
    325      -0.4656      1.00000
    326      -0.4607      1.00000
    327      -0.4549      1.00000
    328      -0.4496      1.00000
    329      -0.4424      1.00001
    330      -0.4148      1.00028
    331      -0.4103      1.00044
    332      -0.4005      1.00112
    333      -0.3984      1.00134
    334      -0.3838      1.00435
    335      -0.3806      1.00549
    336      -0.3317      1.03397
    337      -0.2953      0.81369
    338      -0.2715      0.43991
    339      -0.2635      0.30966
    340      -0.2496      0.12466
    341      -0.2115     -0.03514
    342      -0.2056     -0.03220
    343      -0.1990     -0.02668
    344      -0.1983     -0.02608
    345      -0.1901     -0.01860
    346      -0.1857     -0.01495
    347      -0.1654     -0.00409
    348      -0.1644     -0.00379
    349      -0.0429     -0.00000
    350      -0.0111     -0.00000
    351      -0.0091     -0.00000
    352       0.0305     -0.00000
    353       0.0395     -0.00000
    354       0.0562     -0.00000
    355       0.0651     -0.00000
    356       0.0697     -0.00000
    357       0.2638     -0.00000
    358       0.3763     -0.00000
    359       0.3943     -0.00000
    360       0.3962     -0.00000
    361       0.5003     -0.00000
    362       0.5472     -0.00000
    363       0.5698     -0.00000
    364       0.5777     -0.00000
    365       0.6716     -0.00000
    366       1.2081      0.00000
    367       1.3247      0.00000
    368       1.3329      0.00000
    369       1.3984      0.00000
    370       1.5096      0.00000
    371       1.6028      0.00000
    372       1.6508      0.00000
    373       1.6999      0.00000
    374       1.7021      0.00000
    375       1.7724      0.00000
    376       1.8482      0.00000
    377       1.9622      0.00000
    378       2.0218      0.00000
    379       2.0344      0.00000
    380       2.2027      0.00000
    381       2.2152      0.00000
    382       2.6782      0.00000
    383       2.7018      0.00000
    384       2.7201      0.00000
    385       2.7497      0.00000
    386       2.8980      0.00000
    387       3.0258      0.00000
    388       3.2448      0.00000
    389       3.2465      0.00000
    390       3.2805      0.00000
    391       3.3053      0.00000
    392       3.7068      0.00000
    393       3.7456      0.00000
    394       3.8294      0.00000
    395       3.8998      0.00000
    396       3.9738      0.00000
    397       4.0215      0.00000
    398       4.0499      0.00000
    399       4.1697      0.00000
    400       4.1894      0.00000
    401       4.6178      0.00000
    402       4.9365      0.00000
    403       4.9779      0.00000
    404       4.9880      0.00000
    405       5.1242      0.00000
    406       5.1633      0.00000
    407       5.2072      0.00000
    408       5.2993      0.00000
    409       5.3401      0.00000
    410       5.3628      0.00000
    411       5.3964      0.00000
    412       5.4674      0.00000
    413       5.6354      0.00000
    414       5.6613      0.00000
    415       5.6829      0.00000
    416       5.7225      0.00000
    417       5.8421      0.00000
    418       5.8586      0.00000
    419       5.8915      0.00000
    420       5.9108      0.00000
    421       5.9165      0.00000
    422       5.9243      0.00000
    423       5.9424      0.00000
    424       5.9850      0.00000
    425       6.0391      0.00000
    426       6.0828      0.00000
    427       6.1800      0.00000
    428       6.2370      0.00000
    429       6.3953      0.00000
    430       6.4326      0.00000
    431       6.4528      0.00000
    432       6.5166      0.00000
    433       6.6101      0.00000
    434       6.6450      0.00000
    435       6.6770      0.00000
    436       6.7023      0.00000
    437       6.7218      0.00000
    438       6.7461      0.00000
    439       6.7692      0.00000
    440       6.8230      0.00000
    441       6.8418      0.00000
    442       6.8768      0.00000
    443       6.9220      0.00000
    444       7.0160      0.00000
    445       7.1174      0.00000
    446       7.1881      0.00000
    447       7.2951      0.00000
    448       7.4791      0.00000

 k-point     3 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.0159      1.00000
      2     -22.3837      1.00000
      3     -21.5651      1.00000
      4     -20.4703      1.00000
      5     -10.3029      1.00000
      6      -9.9821      1.00000
      7      -9.6502      1.00000
      8      -9.6003      1.00000
      9      -8.9704      1.00000
     10      -8.3631      1.00000
     11      -8.3580      1.00000
     12      -8.2945      1.00000
     13      -7.6714      1.00000
     14      -7.5361      1.00000
     15      -7.4681      1.00000
     16      -7.4635      1.00000
     17      -7.3419      1.00000
     18      -7.1653      1.00000
     19      -7.1498      1.00000
     20      -7.1376      1.00000
     21      -7.1277      1.00000
     22      -7.1201      1.00000
     23      -6.9649      1.00000
     24      -6.9516      1.00000
     25      -6.8982      1.00000
     26      -6.8546      1.00000
     27      -6.7942      1.00000
     28      -6.7895      1.00000
     29      -6.7480      1.00000
     30      -6.7283      1.00000
     31      -6.7209      1.00000
     32      -6.6245      1.00000
     33      -6.6142      1.00000
     34      -6.5845      1.00000
     35      -6.5130      1.00000
     36      -6.5075      1.00000
     37      -6.4982      1.00000
     38      -6.4053      1.00000
     39      -6.3923      1.00000
     40      -6.3881      1.00000
     41      -6.3688      1.00000
     42      -6.3620      1.00000
     43      -6.2663      1.00000
     44      -6.2555      1.00000
     45      -6.2410      1.00000
     46      -6.2048      1.00000
     47      -6.1913      1.00000
     48      -6.1577      1.00000
     49      -6.1472      1.00000
     50      -6.1408      1.00000
     51      -6.0865      1.00000
     52      -6.0815      1.00000
     53      -6.0570      1.00000
     54      -6.0530      1.00000
     55      -6.0326      1.00000
     56      -6.0297      1.00000
     57      -6.0188      1.00000
     58      -6.0039      1.00000
     59      -5.9895      1.00000
     60      -5.9874      1.00000
     61      -5.9812      1.00000
     62      -5.9783      1.00000
     63      -5.9745      1.00000
     64      -5.9712      1.00000
     65      -5.9032      1.00000
     66      -5.8931      1.00000
     67      -5.8520      1.00000
     68      -5.8189      1.00000
     69      -5.8011      1.00000
     70      -5.7546      1.00000
     71      -5.7217      1.00000
     72      -5.6956      1.00000
     73      -5.6444      1.00000
     74      -5.6349      1.00000
     75      -5.6322      1.00000
     76      -5.5928      1.00000
     77      -5.5657      1.00000
     78      -5.5599      1.00000
     79      -5.4421      1.00000
     80      -5.4380      1.00000
     81      -5.3298      1.00000
     82      -5.3249      1.00000
     83      -5.2654      1.00000
     84      -5.2606      1.00000
     85      -5.2306      1.00000
     86      -5.2134      1.00000
     87      -5.2081      1.00000
     88      -5.1173      1.00000
     89      -5.1108      1.00000
     90      -5.0968      1.00000
     91      -5.0894      1.00000
     92      -5.0496      1.00000
     93      -5.0397      1.00000
     94      -5.0213      1.00000
     95      -5.0190      1.00000
     96      -5.0046      1.00000
     97      -4.9258      1.00000
     98      -4.9186      1.00000
     99      -4.8866      1.00000
    100      -4.8606      1.00000
    101      -4.8505      1.00000
    102      -4.8212      1.00000
    103      -4.8054      1.00000
    104      -4.7816      1.00000
    105      -4.7777      1.00000
    106      -4.7618      1.00000
    107      -4.7430      1.00000
    108      -4.6919      1.00000
    109      -4.6584      1.00000
    110      -4.6535      1.00000
    111      -4.6280      1.00000
    112      -4.6175      1.00000
    113      -4.5960      1.00000
    114      -4.5791      1.00000
    115      -4.5419      1.00000
    116      -4.5316      1.00000
    117      -4.4949      1.00000
    118      -4.4043      1.00000
    119      -4.4004      1.00000
    120      -4.3898      1.00000
    121      -4.3627      1.00000
    122      -4.3495      1.00000
    123      -4.2896      1.00000
    124      -4.2769      1.00000
    125      -4.2457      1.00000
    126      -4.2006      1.00000
    127      -4.1948      1.00000
    128      -4.1900      1.00000
    129      -4.1716      1.00000
    130      -4.1620      1.00000
    131      -4.1511      1.00000
    132      -4.0932      1.00000
    133      -4.0881      1.00000
    134      -4.0870      1.00000
    135      -4.0824      1.00000
    136      -4.0669      1.00000
    137      -4.0325      1.00000
    138      -4.0259      1.00000
    139      -4.0124      1.00000
    140      -3.9985      1.00000
    141      -3.9834      1.00000
    142      -3.9649      1.00000
    143      -3.9554      1.00000
    144      -3.9186      1.00000
    145      -3.9014      1.00000
    146      -3.8921      1.00000
    147      -3.8037      1.00000
    148      -3.7962      1.00000
    149      -3.7856      1.00000
    150      -3.7819      1.00000
    151      -3.7722      1.00000
    152      -3.7701      1.00000
    153      -3.7451      1.00000
    154      -3.7070      1.00000
    155      -3.7018      1.00000
    156      -3.6794      1.00000
    157      -3.6573      1.00000
    158      -3.6520      1.00000
    159      -3.6345      1.00000
    160      -3.6267      1.00000
    161      -3.5940      1.00000
    162      -3.5879      1.00000
    163      -3.5821      1.00000
    164      -3.5716      1.00000
    165      -3.5668      1.00000
    166      -3.5567      1.00000
    167      -3.5349      1.00000
    168      -3.5277      1.00000
    169      -3.5187      1.00000
    170      -3.4704      1.00000
    171      -3.4650      1.00000
    172      -3.4454      1.00000
    173      -3.4385      1.00000
    174      -3.4312      1.00000
    175      -3.4222      1.00000
    176      -3.4034      1.00000
    177      -3.4005      1.00000
    178      -3.3856      1.00000
    179      -3.3794      1.00000
    180      -3.3729      1.00000
    181      -3.3218      1.00000
    182      -3.3086      1.00000
    183      -3.3006      1.00000
    184      -3.2878      1.00000
    185      -3.2723      1.00000
    186      -3.2674      1.00000
    187      -3.2575      1.00000
    188      -3.2430      1.00000
    189      -3.2393      1.00000
    190      -3.2239      1.00000
    191      -3.2187      1.00000
    192      -3.2131      1.00000
    193      -3.2047      1.00000
    194      -3.1923      1.00000
    195      -3.1888      1.00000
    196      -3.1774      1.00000
    197      -3.1663      1.00000
    198      -3.1322      1.00000
    199      -3.1160      1.00000
    200      -3.0315      1.00000
    201      -3.0145      1.00000
    202      -3.0077      1.00000
    203      -2.9415      1.00000
    204      -2.9286      1.00000
    205      -2.9232      1.00000
    206      -2.9090      1.00000
    207      -2.9036      1.00000
    208      -2.8752      1.00000
    209      -2.8149      1.00000
    210      -2.7958      1.00000
    211      -2.7925      1.00000
    212      -2.7902      1.00000
    213      -2.7841      1.00000
    214      -2.7736      1.00000
    215      -2.6478      1.00000
    216      -2.6388      1.00000
    217      -2.6300      1.00000
    218      -2.6267      1.00000
    219      -2.6111      1.00000
    220      -2.5873      1.00000
    221      -2.4732      1.00000
    222      -2.4680      1.00000
    223      -2.4622      1.00000
    224      -2.4557      1.00000
    225      -2.4490      1.00000
    226      -2.4459      1.00000
    227      -2.4408      1.00000
    228      -2.4386      1.00000
    229      -2.4356      1.00000
    230      -2.4285      1.00000
    231      -2.4114      1.00000
    232      -2.3895      1.00000
    233      -2.3681      1.00000
    234      -2.3545      1.00000
    235      -2.3454      1.00000
    236      -2.3376      1.00000
    237      -2.2556      1.00000
    238      -2.2500      1.00000
    239      -2.2484      1.00000
    240      -2.2446      1.00000
    241      -2.2002      1.00000
    242      -2.1850      1.00000
    243      -2.1706      1.00000
    244      -2.1189      1.00000
    245      -2.0730      1.00000
    246      -2.0559      1.00000
    247      -2.0473      1.00000
    248      -2.0080      1.00000
    249      -2.0038      1.00000
    250      -1.9822      1.00000
    251      -1.9753      1.00000
    252      -1.9521      1.00000
    253      -1.8860      1.00000
    254      -1.8798      1.00000
    255      -1.8665      1.00000
    256      -1.8493      1.00000
    257      -1.7929      1.00000
    258      -1.7879      1.00000
    259      -1.7009      1.00000
    260      -1.6858      1.00000
    261      -1.6741      1.00000
    262      -1.6614      1.00000
    263      -1.6541      1.00000
    264      -1.6415      1.00000
    265      -1.6377      1.00000
    266      -1.6010      1.00000
    267      -1.5951      1.00000
    268      -1.5077      1.00000
    269      -1.4942      1.00000
    270      -1.4786      1.00000
    271      -1.4758      1.00000
    272      -1.4690      1.00000
    273      -1.4558      1.00000
    274      -1.4184      1.00000
    275      -1.4128      1.00000
    276      -1.3957      1.00000
    277      -1.3892      1.00000
    278      -1.3818      1.00000
    279      -1.3755      1.00000
    280      -1.3726      1.00000
    281      -1.3534      1.00000
    282      -1.3379      1.00000
    283      -1.3350      1.00000
    284      -1.3072      1.00000
    285      -1.2853      1.00000
    286      -1.2757      1.00000
    287      -1.2624      1.00000
    288      -1.2295      1.00000
    289      -1.2047      1.00000
    290      -1.1839      1.00000
    291      -1.1802      1.00000
    292      -1.1316      1.00000
    293      -1.1223      1.00000
    294      -1.1183      1.00000
    295      -1.1161      1.00000
    296      -1.0976      1.00000
    297      -1.0678      1.00000
    298      -0.9627      1.00000
    299      -0.9495      1.00000
    300      -0.9237      1.00000
    301      -0.9107      1.00000
    302      -0.8962      1.00000
    303      -0.8945      1.00000
    304      -0.8758      1.00000
    305      -0.8501      1.00000
    306      -0.8285      1.00000
    307      -0.7941      1.00000
    308      -0.7824      1.00000
    309      -0.7625      1.00000
    310      -0.7239      1.00000
    311      -0.7105      1.00000
    312      -0.7097      1.00000
    313      -0.6886      1.00000
    314      -0.6603      1.00000
    315      -0.6443      1.00000
    316      -0.6385      1.00000
    317      -0.5947      1.00000
    318      -0.5910      1.00000
    319      -0.5824      1.00000
    320      -0.5774      1.00000
    321      -0.5314      1.00000
    322      -0.5254      1.00000
    323      -0.4921      1.00000
    324      -0.4866      1.00000
    325      -0.4654      1.00000
    326      -0.4612      1.00000
    327      -0.4546      1.00000
    328      -0.4496      1.00000
    329      -0.4430      1.00001
    330      -0.4132      1.00033
    331      -0.4090      1.00050
    332      -0.4013      1.00103
    333      -0.3989      1.00129
    334      -0.3826      1.00477
    335      -0.3774      1.00686
    336      -0.3304      1.03300
    337      -0.2928      0.77986
    338      -0.2692      0.40100
    339      -0.2619      0.28508
    340      -0.2478      0.10611
    341      -0.2104     -0.03481
    342      -0.2049     -0.03165
    343      -0.1982     -0.02599
    344      -0.1961     -0.02403
    345      -0.1913     -0.01961
    346      -0.1851     -0.01444
    347      -0.1663     -0.00436
    348      -0.1636     -0.00357
    349      -0.0423     -0.00000
    350      -0.0110     -0.00000
    351      -0.0099     -0.00000
    352       0.0279     -0.00000
    353       0.0377     -0.00000
    354       0.0545     -0.00000
    355       0.0647     -0.00000
    356       0.0688     -0.00000
    357       0.2670     -0.00000
    358       0.3769     -0.00000
    359       0.3937     -0.00000
    360       0.3965     -0.00000
    361       0.4985     -0.00000
    362       0.5479     -0.00000
    363       0.5690     -0.00000
    364       0.5802     -0.00000
    365       0.6730     -0.00000
    366       1.2056      0.00000
    367       1.3251      0.00000
    368       1.3333      0.00000
    369       1.4037      0.00000
    370       1.5046      0.00000
    371       1.6018      0.00000
    372       1.6453      0.00000
    373       1.7000      0.00000
    374       1.7019      0.00000
    375       1.7725      0.00000
    376       1.8515      0.00000
    377       1.9618      0.00000
    378       2.0234      0.00000
    379       2.0304      0.00000
    380       2.2049      0.00000
    381       2.2110      0.00000
    382       2.6796      0.00000
    383       2.7050      0.00000
    384       2.7118      0.00000
    385       2.7547      0.00000
    386       2.9049      0.00000
    387       3.0046      0.00000
    388       3.2453      0.00000
    389       3.2469      0.00000
    390       3.2800      0.00000
    391       3.3079      0.00000
    392       3.7004      0.00000
    393       3.7451      0.00000
    394       3.8606      0.00000
    395       3.8952      0.00000
    396       3.9579      0.00000
    397       4.0207      0.00000
    398       4.0651      0.00000
    399       4.1720      0.00000
    400       4.1856      0.00000
    401       4.5878      0.00000
    402       4.9706      0.00000
    403       4.9781      0.00000
    404       5.0049      0.00000
    405       5.0815      0.00000
    406       5.1606      0.00000
    407       5.1834      0.00000
    408       5.3172      0.00000
    409       5.3556      0.00000
    410       5.3832      0.00000
    411       5.4147      0.00000
    412       5.4665      0.00000
    413       5.6174      0.00000
    414       5.6628      0.00000
    415       5.7035      0.00000
    416       5.7507      0.00000
    417       5.8284      0.00000
    418       5.8616      0.00000
    419       5.9072      0.00000
    420       5.9091      0.00000
    421       5.9173      0.00000
    422       5.9302      0.00000
    423       5.9656      0.00000
    424       5.9865      0.00000
    425       6.0160      0.00000
    426       6.0600      0.00000
    427       6.1373      0.00000
    428       6.2249      0.00000
    429       6.3509      0.00000
    430       6.4227      0.00000
    431       6.4635      0.00000
    432       6.5054      0.00000
    433       6.5755      0.00000
    434       6.6555      0.00000
    435       6.6813      0.00000
    436       6.6929      0.00000
    437       6.7188      0.00000
    438       6.7567      0.00000
    439       6.7770      0.00000
    440       6.8188      0.00000
    441       6.8477      0.00000
    442       6.8893      0.00000
    443       6.9538      0.00000
    444       7.0227      0.00000
    445       7.0509      0.00000
    446       7.1615      0.00000
    447       7.2345      0.00000
    448       7.2888      0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.0159      1.00000
      2     -22.3837      1.00000
      3     -21.5651      1.00000
      4     -20.4703      1.00000
      5     -10.3029      1.00000
      6      -9.9822      1.00000
      7      -9.6505      1.00000
      8      -9.6003      1.00000
      9      -8.9709      1.00000
     10      -8.3605      1.00000
     11      -8.3586      1.00000
     12      -8.2950      1.00000
     13      -7.6771      1.00000
     14      -7.5262      1.00000
     15      -7.4704      1.00000
     16      -7.4612      1.00000
     17      -7.3420      1.00000
     18      -7.1656      1.00000
     19      -7.1530      1.00000
     20      -7.1368      1.00000
     21      -7.1327      1.00000
     22      -7.1194      1.00000
     23      -6.9731      1.00000
     24      -6.9486      1.00000
     25      -6.8983      1.00000
     26      -6.8529      1.00000
     27      -6.7927      1.00000
     28      -6.7915      1.00000
     29      -6.7489      1.00000
     30      -6.7267      1.00000
     31      -6.7174      1.00000
     32      -6.6250      1.00000
     33      -6.6166      1.00000
     34      -6.5825      1.00000
     35      -6.5104      1.00000
     36      -6.5084      1.00000
     37      -6.4966      1.00000
     38      -6.4003      1.00000
     39      -6.3941      1.00000
     40      -6.3903      1.00000
     41      -6.3697      1.00000
     42      -6.3667      1.00000
     43      -6.2627      1.00000
     44      -6.2583      1.00000
     45      -6.2399      1.00000
     46      -6.2038      1.00000
     47      -6.1927      1.00000
     48      -6.1599      1.00000
     49      -6.1459      1.00000
     50      -6.1425      1.00000
     51      -6.0793      1.00000
     52      -6.0767      1.00000
     53      -6.0576      1.00000
     54      -6.0505      1.00000
     55      -6.0325      1.00000
     56      -6.0303      1.00000
     57      -6.0115      1.00000
     58      -6.0048      1.00000
     59      -5.9966      1.00000
     60      -5.9876      1.00000
     61      -5.9831      1.00000
     62      -5.9769      1.00000
     63      -5.9748      1.00000
     64      -5.9732      1.00000
     65      -5.9008      1.00000
     66      -5.8960      1.00000
     67      -5.8462      1.00000
     68      -5.8176      1.00000
     69      -5.8032      1.00000
     70      -5.7575      1.00000
     71      -5.7230      1.00000
     72      -5.6928      1.00000
     73      -5.6438      1.00000
     74      -5.6350      1.00000
     75      -5.6322      1.00000
     76      -5.5914      1.00000
     77      -5.5674      1.00000
     78      -5.5611      1.00000
     79      -5.4382      1.00000
     80      -5.4365      1.00000
     81      -5.3292      1.00000
     82      -5.3233      1.00000
     83      -5.2820      1.00000
     84      -5.2646      1.00000
     85      -5.2308      1.00000
     86      -5.2141      1.00000
     87      -5.2005      1.00000
     88      -5.1220      1.00000
     89      -5.1102      1.00000
     90      -5.0984      1.00000
     91      -5.0933      1.00000
     92      -5.0549      1.00000
     93      -5.0419      1.00000
     94      -5.0262      1.00000
     95      -5.0171      1.00000
     96      -4.9823      1.00000
     97      -4.9436      1.00000
     98      -4.9224      1.00000
     99      -4.8886      1.00000
    100      -4.8616      1.00000
    101      -4.8205      1.00000
    102      -4.8149      1.00000
    103      -4.8051      1.00000
    104      -4.7798      1.00000
    105      -4.7762      1.00000
    106      -4.7532      1.00000
    107      -4.7438      1.00000
    108      -4.7119      1.00000
    109      -4.6605      1.00000
    110      -4.6508      1.00000
    111      -4.6294      1.00000
    112      -4.6271      1.00000
    113      -4.5960      1.00000
    114      -4.5782      1.00000
    115      -4.5422      1.00000
    116      -4.5266      1.00000
    117      -4.4883      1.00000
    118      -4.4094      1.00000
    119      -4.4029      1.00000
    120      -4.3983      1.00000
    121      -4.3604      1.00000
    122      -4.3490      1.00000
    123      -4.2903      1.00000
    124      -4.2738      1.00000
    125      -4.2341      1.00000
    126      -4.2019      1.00000
    127      -4.1915      1.00000
    128      -4.1870      1.00000
    129      -4.1738      1.00000
    130      -4.1640      1.00000
    131      -4.1483      1.00000
    132      -4.0895      1.00000
    133      -4.0877      1.00000
    134      -4.0809      1.00000
    135      -4.0779      1.00000
    136      -4.0711      1.00000
    137      -4.0241      1.00000
    138      -4.0226      1.00000
    139      -4.0167      1.00000
    140      -4.0015      1.00000
    141      -3.9889      1.00000
    142      -3.9690      1.00000
    143      -3.9639      1.00000
    144      -3.9285      1.00000
    145      -3.9088      1.00000
    146      -3.8884      1.00000
    147      -3.8038      1.00000
    148      -3.7926      1.00000
    149      -3.7863      1.00000
    150      -3.7802      1.00000
    151      -3.7709      1.00000
    152      -3.7680      1.00000
    153      -3.7454      1.00000
    154      -3.7009      1.00000
    155      -3.6984      1.00000
    156      -3.6791      1.00000
    157      -3.6617      1.00000
    158      -3.6577      1.00000
    159      -3.6338      1.00000
    160      -3.6244      1.00000
    161      -3.5988      1.00000
    162      -3.5904      1.00000
    163      -3.5857      1.00000
    164      -3.5740      1.00000
    165      -3.5680      1.00000
    166      -3.5611      1.00000
    167      -3.5434      1.00000
    168      -3.5317      1.00000
    169      -3.5191      1.00000
    170      -3.4734      1.00000
    171      -3.4687      1.00000
    172      -3.4490      1.00000
    173      -3.4393      1.00000
    174      -3.4305      1.00000
    175      -3.4202      1.00000
    176      -3.4087      1.00000
    177      -3.4032      1.00000
    178      -3.3887      1.00000
    179      -3.3800      1.00000
    180      -3.3725      1.00000
    181      -3.3248      1.00000
    182      -3.3133      1.00000
    183      -3.2953      1.00000
    184      -3.2905      1.00000
    185      -3.2692      1.00000
    186      -3.2576      1.00000
    187      -3.2565      1.00000
    188      -3.2400      1.00000
    189      -3.2312      1.00000
    190      -3.2250      1.00000
    191      -3.2206      1.00000
    192      -3.2065      1.00000
    193      -3.1966      1.00000
    194      -3.1882      1.00000
    195      -3.1803      1.00000
    196      -3.1775      1.00000
    197      -3.1655      1.00000
    198      -3.1403      1.00000
    199      -3.1155      1.00000
    200      -3.0213      1.00000
    201      -3.0190      1.00000
    202      -3.0033      1.00000
    203      -2.9402      1.00000
    204      -2.9324      1.00000
    205      -2.9246      1.00000
    206      -2.9064      1.00000
    207      -2.8989      1.00000
    208      -2.8855      1.00000
    209      -2.8165      1.00000
    210      -2.8001      1.00000
    211      -2.7943      1.00000
    212      -2.7918      1.00000
    213      -2.7816      1.00000
    214      -2.7785      1.00000
    215      -2.6472      1.00000
    216      -2.6420      1.00000
    217      -2.6295      1.00000
    218      -2.6240      1.00000
    219      -2.6180      1.00000
    220      -2.5759      1.00000
    221      -2.4789      1.00000
    222      -2.4683      1.00000
    223      -2.4579      1.00000
    224      -2.4529      1.00000
    225      -2.4471      1.00000
    226      -2.4438      1.00000
    227      -2.4421      1.00000
    228      -2.4391      1.00000
    229      -2.4335      1.00000
    230      -2.4292      1.00000
    231      -2.4085      1.00000
    232      -2.3906      1.00000
    233      -2.3639      1.00000
    234      -2.3535      1.00000
    235      -2.3437      1.00000
    236      -2.3358      1.00000
    237      -2.2595      1.00000
    238      -2.2530      1.00000
    239      -2.2468      1.00000
    240      -2.2437      1.00000
    241      -2.2008      1.00000
    242      -2.1792      1.00000
    243      -2.1725      1.00000
    244      -2.1228      1.00000
    245      -2.0749      1.00000
    246      -2.0532      1.00000
    247      -2.0430      1.00000
    248      -2.0070      1.00000
    249      -1.9978      1.00000
    250      -1.9846      1.00000
    251      -1.9717      1.00000
    252      -1.9604      1.00000
    253      -1.8855      1.00000
    254      -1.8788      1.00000
    255      -1.8617      1.00000
    256      -1.8548      1.00000
    257      -1.7926      1.00000
    258      -1.7849      1.00000
    259      -1.7015      1.00000
    260      -1.6856      1.00000
    261      -1.6789      1.00000
    262      -1.6605      1.00000
    263      -1.6550      1.00000
    264      -1.6410      1.00000
    265      -1.6365      1.00000
    266      -1.6033      1.00000
    267      -1.5952      1.00000
    268      -1.5045      1.00000
    269      -1.4959      1.00000
    270      -1.4838      1.00000
    271      -1.4746      1.00000
    272      -1.4711      1.00000
    273      -1.4610      1.00000
    274      -1.4161      1.00000
    275      -1.4111      1.00000
    276      -1.3953      1.00000
    277      -1.3845      1.00000
    278      -1.3818      1.00000
    279      -1.3756      1.00000
    280      -1.3710      1.00000
    281      -1.3488      1.00000
    282      -1.3397      1.00000
    283      -1.3351      1.00000
    284      -1.3074      1.00000
    285      -1.2855      1.00000
    286      -1.2744      1.00000
    287      -1.2620      1.00000
    288      -1.2295      1.00000
    289      -1.2114      1.00000
    290      -1.1830      1.00000
    291      -1.1808      1.00000
    292      -1.1317      1.00000
    293      -1.1218      1.00000
    294      -1.1179      1.00000
    295      -1.1149      1.00000
    296      -1.0976      1.00000
    297      -1.0663      1.00000
    298      -0.9622      1.00000
    299      -0.9505      1.00000
    300      -0.9297      1.00000
    301      -0.9098      1.00000
    302      -0.8970      1.00000
    303      -0.8943      1.00000
    304      -0.8680      1.00000
    305      -0.8493      1.00000
    306      -0.8305      1.00000
    307      -0.7933      1.00000
    308      -0.7805      1.00000
    309      -0.7621      1.00000
    310      -0.7236      1.00000
    311      -0.7097      1.00000
    312      -0.7093      1.00000
    313      -0.6901      1.00000
    314      -0.6610      1.00000
    315      -0.6443      1.00000
    316      -0.6417      1.00000
    317      -0.5934      1.00000
    318      -0.5893      1.00000
    319      -0.5853      1.00000
    320      -0.5784      1.00000
    321      -0.5315      1.00000
    322      -0.5261      1.00000
    323      -0.4935      1.00000
    324      -0.4845      1.00000
    325      -0.4701      1.00000
    326      -0.4620      1.00000
    327      -0.4583      1.00000
    328      -0.4477      1.00001
    329      -0.4410      1.00001
    330      -0.4121      1.00037
    331      -0.4081      1.00055
    332      -0.3998      1.00118
    333      -0.3987      1.00131
    334      -0.3822      1.00490
    335      -0.3772      1.00694
    336      -0.3331      1.03479
    337      -0.2891      0.72709
    338      -0.2672      0.36861
    339      -0.2568      0.21269
    340      -0.2498      0.12657
    341      -0.2089     -0.03415
    342      -0.2001     -0.02771
    343      -0.1967     -0.02461
    344      -0.1946     -0.02260
    345      -0.1885     -0.01718
    346      -0.1814     -0.01175
    347      -0.1663     -0.00438
    348      -0.1631     -0.00342
    349      -0.0383     -0.00000
    350      -0.0112     -0.00000
    351      -0.0031     -0.00000
    352       0.0207     -0.00000
    353       0.0345     -0.00000
    354       0.0498     -0.00000
    355       0.0642     -0.00000
    356       0.0647     -0.00000
    357       0.2649     -0.00000
    358       0.3821     -0.00000
    359       0.3946     -0.00000
    360       0.3960     -0.00000
    361       0.4954     -0.00000
    362       0.5416     -0.00000
    363       0.5697     -0.00000
    364       0.5788     -0.00000
    365       0.6708     -0.00000
    366       1.2076      0.00000
    367       1.3291      0.00000
    368       1.3330      0.00000
    369       1.3945      0.00000
    370       1.5005      0.00000
    371       1.5969      0.00000
    372       1.6550      0.00000
    373       1.6988      0.00000
    374       1.7017      0.00000
    375       1.7618      0.00000
    376       1.8825      0.00000
    377       1.9490      0.00000
    378       2.0211      0.00000
    379       2.0267      0.00000
    380       2.2039      0.00000
    381       2.2087      0.00000
    382       2.6792      0.00000
    383       2.7015      0.00000
    384       2.7170      0.00000
    385       2.7497      0.00000
    386       2.8880      0.00000
    387       3.0258      0.00000
    388       3.2458      0.00000
    389       3.2487      0.00000
    390       3.2758      0.00000
    391       3.3057      0.00000
    392       3.7029      0.00000
    393       3.7590      0.00000
    394       3.8297      0.00000
    395       3.8819      0.00000
    396       3.9826      0.00000
    397       4.0195      0.00000
    398       4.0467      0.00000
    399       4.1683      0.00000
    400       4.1992      0.00000
    401       4.6077      0.00000
    402       4.9363      0.00000
    403       4.9781      0.00000
    404       4.9880      0.00000
    405       5.1177      0.00000
    406       5.1711      0.00000
    407       5.2248      0.00000
    408       5.3213      0.00000
    409       5.3567      0.00000
    410       5.3785      0.00000
    411       5.4171      0.00000
    412       5.4719      0.00000
    413       5.5917      0.00000
    414       5.6490      0.00000
    415       5.6986      0.00000
    416       5.7492      0.00000
    417       5.8211      0.00000
    418       5.8608      0.00000
    419       5.8811      0.00000
    420       5.9030      0.00000
    421       5.9165      0.00000
    422       5.9265      0.00000
    423       5.9362      0.00000
    424       5.9581      0.00000
    425       6.0142      0.00000
    426       6.0557      0.00000
    427       6.1616      0.00000
    428       6.2527      0.00000
    429       6.3338      0.00000
    430       6.4169      0.00000
    431       6.4432      0.00000
    432       6.5870      0.00000
    433       6.5964      0.00000
    434       6.6450      0.00000
    435       6.6604      0.00000
    436       6.6990      0.00000
    437       6.7219      0.00000
    438       6.7258      0.00000
    439       6.7871      0.00000
    440       6.8205      0.00000
    441       6.8462      0.00000
    442       6.8795      0.00000
    443       6.9530      0.00000
    444       7.0303      0.00000
    445       7.1074      0.00000
    446       7.1467      0.00000
    447       7.1905      0.00000
    448       7.3599      0.00000

 k-point     5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.0159      1.00000
      2     -22.3838      1.00000
      3     -21.5652      1.00000
      4     -20.4703      1.00000
      5     -10.3029      1.00000
      6      -9.9822      1.00000
      7      -9.6014      1.00000
      8      -9.1884      1.00000
      9      -9.1856      1.00000
     10      -9.1812      1.00000
     11      -7.8787      1.00000
     12      -7.8454      1.00000
     13      -7.8400      1.00000
     14      -7.5308      1.00000
     15      -7.4917      1.00000
     16      -7.4817      1.00000
     17      -7.4695      1.00000
     18      -7.0501      1.00000
     19      -7.0164      1.00000
     20      -7.0139      1.00000
     21      -7.0096      1.00000
     22      -7.0063      1.00000
     23      -6.9997      1.00000
     24      -6.8720      1.00000
     25      -6.7274      1.00000
     26      -6.7224      1.00000
     27      -6.7170      1.00000
     28      -6.7146      1.00000
     29      -6.7110      1.00000
     30      -6.6978      1.00000
     31      -6.6529      1.00000
     32      -6.6478      1.00000
     33      -6.6460      1.00000
     34      -6.6447      1.00000
     35      -6.6395      1.00000
     36      -6.6351      1.00000
     37      -6.5075      1.00000
     38      -6.5032      1.00000
     39      -6.5011      1.00000
     40      -6.5003      1.00000
     41      -6.4942      1.00000
     42      -6.4843      1.00000
     43      -6.4508      1.00000
     44      -6.4483      1.00000
     45      -6.4405      1.00000
     46      -6.2199      1.00000
     47      -6.2062      1.00000
     48      -6.2020      1.00000
     49      -6.1997      1.00000
     50      -6.1957      1.00000
     51      -6.1906      1.00000
     52      -6.1892      1.00000
     53      -6.1544      1.00000
     54      -6.0812      1.00000
     55      -6.0757      1.00000
     56      -6.0696      1.00000
     57      -6.0363      1.00000
     58      -6.0062      1.00000
     59      -6.0056      1.00000
     60      -6.0033      1.00000
     61      -6.0017      1.00000
     62      -6.0007      1.00000
     63      -5.8180      1.00000
     64      -5.7279      1.00000
     65      -5.7217      1.00000
     66      -5.7061      1.00000
     67      -5.7012      1.00000
     68      -5.7001      1.00000
     69      -5.6973      1.00000
     70      -5.6940      1.00000
     71      -5.6925      1.00000
     72      -5.6790      1.00000
     73      -5.6591      1.00000
     74      -5.6551      1.00000
     75      -5.6229      1.00000
     76      -5.5693      1.00000
     77      -5.5673      1.00000
     78      -5.5606      1.00000
     79      -5.5536      1.00000
     80      -5.5503      1.00000
     81      -5.5449      1.00000
     82      -5.4408      1.00000
     83      -5.4371      1.00000
     84      -5.4185      1.00000
     85      -5.2300      1.00000
     86      -5.2138      1.00000
     87      -5.2076      1.00000
     88      -5.1342      1.00000
     89      -5.0904      1.00000
     90      -5.0860      1.00000
     91      -5.0830      1.00000
     92      -5.0816      1.00000
     93      -5.0774      1.00000
     94      -5.0691      1.00000
     95      -5.0645      1.00000
     96      -5.0599      1.00000
     97      -5.0530      1.00000
     98      -5.0412      1.00000
     99      -4.9416      1.00000
    100      -4.9345      1.00000
    101      -4.9319      1.00000
    102      -4.8521      1.00000
    103      -4.8152      1.00000
    104      -4.7488      1.00000
    105      -4.7421      1.00000
    106      -4.7392      1.00000
    107      -4.7296      1.00000
    108      -4.7219      1.00000
    109      -4.7162      1.00000
    110      -4.6783      1.00000
    111      -4.5838      1.00000
    112      -4.5819      1.00000
    113      -4.5623      1.00000
    114      -4.4619      1.00000
    115      -4.4587      1.00000
    116      -4.4399      1.00000
    117      -4.3629      1.00000
    118      -4.3588      1.00000
    119      -4.3578      1.00000
    120      -4.3542      1.00000
    121      -4.3529      1.00000
    122      -4.3489      1.00000
    123      -4.3469      1.00000
    124      -4.3447      1.00000
    125      -4.3379      1.00000
    126      -4.3347      1.00000
    127      -4.3320      1.00000
    128      -4.3175      1.00000
    129      -4.2307      1.00000
    130      -4.0804      1.00000
    131      -4.0584      1.00000
    132      -4.0523      1.00000
    133      -4.0306      1.00000
    134      -4.0289      1.00000
    135      -4.0212      1.00000
    136      -4.0168      1.00000
    137      -4.0100      1.00000
    138      -3.9915      1.00000
    139      -3.9711      1.00000
    140      -3.9616      1.00000
    141      -3.8873      1.00000
    142      -3.8834      1.00000
    143      -3.8750      1.00000
    144      -3.8719      1.00000
    145      -3.8654      1.00000
    146      -3.8627      1.00000
    147      -3.7898      1.00000
    148      -3.7858      1.00000
    149      -3.7819      1.00000
    150      -3.7792      1.00000
    151      -3.7781      1.00000
    152      -3.7747      1.00000
    153      -3.7703      1.00000
    154      -3.7551      1.00000
    155      -3.7446      1.00000
    156      -3.7140      1.00000
    157      -3.7059      1.00000
    158      -3.7002      1.00000
    159      -3.6990      1.00000
    160      -3.6850      1.00000
    161      -3.6802      1.00000
    162      -3.6419      1.00000
    163      -3.6311      1.00000
    164      -3.6193      1.00000
    165      -3.5633      1.00000
    166      -3.5597      1.00000
    167      -3.5213      1.00000
    168      -3.4978      1.00000
    169      -3.4946      1.00000
    170      -3.4897      1.00000
    171      -3.4884      1.00000
    172      -3.4825      1.00000
    173      -3.4786      1.00000
    174      -3.4762      1.00000
    175      -3.4721      1.00000
    176      -3.4643      1.00000
    177      -3.4499      1.00000
    178      -3.4464      1.00000
    179      -3.4335      1.00000
    180      -3.3988      1.00000
    181      -3.3954      1.00000
    182      -3.3915      1.00000
    183      -3.3466      1.00000
    184      -3.3413      1.00000
    185      -3.3298      1.00000
    186      -3.3155      1.00000
    187      -3.3110      1.00000
    188      -3.3011      1.00000
    189      -3.2816      1.00000
    190      -3.2575      1.00000
    191      -3.2444      1.00000
    192      -3.1817      1.00000
    193      -3.1734      1.00000
    194      -3.1609      1.00000
    195      -3.1550      1.00000
    196      -3.1441      1.00000
    197      -3.0567      1.00000
    198      -3.0526      1.00000
    199      -3.0490      1.00000
    200      -3.0437      1.00000
    201      -3.0367      1.00000
    202      -3.0168      1.00000
    203      -2.9812      1.00000
    204      -2.9718      1.00000
    205      -2.9459      1.00000
    206      -2.8961      1.00000
    207      -2.8714      1.00000
    208      -2.8668      1.00000
    209      -2.7820      1.00000
    210      -2.7762      1.00000
    211      -2.7533      1.00000
    212      -2.7497      1.00000
    213      -2.5026      1.00000
    214      -2.4928      1.00000
    215      -2.4811      1.00000
    216      -2.4282      1.00000
    217      -2.4209      1.00000
    218      -2.4187      1.00000
    219      -2.4120      1.00000
    220      -2.4074      1.00000
    221      -2.4023      1.00000
    222      -2.3790      1.00000
    223      -2.3726      1.00000
    224      -2.3629      1.00000
    225      -2.3310      1.00000
    226      -2.3203      1.00000
    227      -2.3045      1.00000
    228      -2.2904      1.00000
    229      -2.2806      1.00000
    230      -2.2700      1.00000
    231      -2.2602      1.00000
    232      -2.2562      1.00000
    233      -2.2494      1.00000
    234      -2.2392      1.00000
    235      -2.2338      1.00000
    236      -2.2213      1.00000
    237      -2.2167      1.00000
    238      -2.1577      1.00000
    239      -2.1411      1.00000
    240      -2.1322      1.00000
    241      -2.1238      1.00000
    242      -2.1213      1.00000
    243      -2.1187      1.00000
    244      -2.1073      1.00000
    245      -2.0966      1.00000
    246      -2.0638      1.00000
    247      -1.9977      1.00000
    248      -1.9958      1.00000
    249      -1.9868      1.00000
    250      -1.9812      1.00000
    251      -1.9781      1.00000
    252      -1.9717      1.00000
    253      -1.9600      1.00000
    254      -1.9336      1.00000
    255      -1.9327      1.00000
    256      -1.9286      1.00000
    257      -1.9214      1.00000
    258      -1.9097      1.00000
    259      -1.8881      1.00000
    260      -1.8850      1.00000
    261      -1.8780      1.00000
    262      -1.6601      1.00000
    263      -1.6447      1.00000
    264      -1.6221      1.00000
    265      -1.5433      1.00000
    266      -1.5376      1.00000
    267      -1.5335      1.00000
    268      -1.4913      1.00000
    269      -1.4836      1.00000
    270      -1.4781      1.00000
    271      -1.4758      1.00000
    272      -1.4722      1.00000
    273      -1.4486      1.00000
    274      -1.3817      1.00000
    275      -1.3777      1.00000
    276      -1.3605      1.00000
    277      -1.2767      1.00000
    278      -1.2675      1.00000
    279      -1.2622      1.00000
    280      -1.2575      1.00000
    281      -1.2532      1.00000
    282      -1.2486      1.00000
    283      -1.2420      1.00000
    284      -1.2366      1.00000
    285      -1.2130      1.00000
    286      -1.1551      1.00000
    287      -1.1322      1.00000
    288      -1.1232      1.00000
    289      -1.1096      1.00000
    290      -1.1070      1.00000
    291      -1.1004      1.00000
    292      -1.0974      1.00000
    293      -1.0896      1.00000
    294      -1.0883      1.00000
    295      -1.0849      1.00000
    296      -1.0809      1.00000
    297      -1.0598      1.00000
    298      -1.0515      1.00000
    299      -1.0498      1.00000
    300      -1.0437      1.00000
    301      -1.0004      1.00000
    302      -0.9907      1.00000
    303      -0.9608      1.00000
    304      -0.8873      1.00000
    305      -0.8174      1.00000
    306      -0.8094      1.00000
    307      -0.7992      1.00000
    308      -0.7910      1.00000
    309      -0.7875      1.00000
    310      -0.7422      1.00000
    311      -0.6961      1.00000
    312      -0.6904      1.00000
    313      -0.6809      1.00000
    314      -0.6228      1.00000
    315      -0.6120      1.00000
    316      -0.6097      1.00000
    317      -0.6060      1.00000
    318      -0.6011      1.00000
    319      -0.5824      1.00000
    320      -0.5785      1.00000
    321      -0.5728      1.00000
    322      -0.5549      1.00000
    323      -0.5185      1.00000
    324      -0.5113      1.00000
    325      -0.5068      1.00000
    326      -0.5033      1.00000
    327      -0.4957      1.00000
    328      -0.4872      1.00000
    329      -0.4754      1.00000
    330      -0.4682      1.00000
    331      -0.4586      1.00000
    332      -0.4533      1.00000
    333      -0.4506      1.00000
    334      -0.4482      1.00001
    335      -0.4454      1.00001
    336      -0.4384      1.00002
    337      -0.4348      1.00003
    338      -0.4321      1.00004
    339      -0.4298      1.00005
    340      -0.4080      1.00056
    341      -0.4004      1.00112
    342      -0.3962      1.00163
    343      -0.2853      0.66944
    344      -0.1707     -0.00599
    345      -0.1639     -0.00364
    346      -0.1609     -0.00288
    347      -0.1542     -0.00167
    348      -0.1511     -0.00127
    349      -0.1328     -0.00022
    350      -0.1093     -0.00001
    351      -0.1077     -0.00001
    352      -0.0728     -0.00000
    353       0.1620     -0.00000
    354       0.1649     -0.00000
    355       0.1795     -0.00000
    356       0.1835     -0.00000
    357       0.1848     -0.00000
    358       0.1907     -0.00000
    359       0.3886     -0.00000
    360       0.3978     -0.00000
    361       0.4059     -0.00000
    362       0.4105     -0.00000
    363       0.4141     -0.00000
    364       0.4151     -0.00000
    365       0.5158     -0.00000
    366       0.5346     -0.00000
    367       0.6016     -0.00000
    368       0.9237     -0.00000
    369       0.9408     -0.00000
    370       1.0479     -0.00000
    371       1.4298      0.00000
    372       1.4405      0.00000
    373       1.4512      0.00000
    374       1.4617      0.00000
    375       1.4649      0.00000
    376       1.6144      0.00000
    377       1.8708      0.00000
    378       2.4472      0.00000
    379       2.4888      0.00000
    380       2.5338      0.00000
    381       2.6132      0.00000
    382       2.6399      0.00000
    383       2.7718      0.00000
    384       3.0164      0.00000
    385       3.0201      0.00000
    386       3.0218      0.00000
    387       3.4871      0.00000
    388       3.4913      0.00000
    389       3.4996      0.00000
    390       3.7036      0.00000
    391       3.7126      0.00000
    392       3.7320      0.00000
    393       3.7542      0.00000
    394       3.7605      0.00000
    395       3.8967      0.00000
    396       3.9511      0.00000
    397       3.9610      0.00000
    398       3.9713      0.00000
    399       4.3615      0.00000
    400       4.3697      0.00000
    401       4.3803      0.00000
    402       4.6090      0.00000
    403       4.6397      0.00000
    404       4.6663      0.00000
    405       4.6825      0.00000
    406       4.8467      0.00000
    407       5.0215      0.00000
    408       5.2010      0.00000
    409       5.2951      0.00000
    410       5.3295      0.00000
    411       5.4508      0.00000
    412       5.5579      0.00000
    413       5.6792      0.00000
    414       5.7010      0.00000
    415       5.7409      0.00000
    416       5.7706      0.00000
    417       5.8153      0.00000
    418       5.8402      0.00000
    419       5.9153      0.00000
    420       5.9477      0.00000
    421       5.9900      0.00000
    422       6.0397      0.00000
    423       6.1125      0.00000
    424       6.1674      0.00000
    425       6.2582      0.00000
    426       6.3228      0.00000
    427       6.3358      0.00000
    428       6.3556      0.00000
    429       6.3791      0.00000
    430       6.4092      0.00000
    431       6.4308      0.00000
    432       6.4888      0.00000
    433       6.5402      0.00000
    434       6.5512      0.00000
    435       6.5725      0.00000
    436       6.5817      0.00000
    437       6.6587      0.00000
    438       6.7229      0.00000
    439       6.8406      0.00000
    440       6.9116      0.00000
    441       6.9265      0.00000
    442       6.9978      0.00000
    443       7.3557      0.00000
    444       7.4719      0.00000
    445       7.6297      0.00000
    446       7.6667      0.00000
    447       7.7506      0.00000
    448       7.9116      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
 -6.720   0.000  -0.001  -0.012   0.000  -6.816   0.000  -0.001
  0.000  -6.605  -0.000   0.001  -0.012   0.000  -6.704  -0.000
 -0.001  -0.000  -6.597  -0.000   0.001  -0.001  -0.000  -6.696
 -0.012   0.001  -0.000  -6.607   0.000  -0.012   0.001  -0.000
  0.000  -0.012   0.001   0.000  -6.720   0.000  -0.012   0.001
 -6.816   0.000  -0.001  -0.012   0.000  -6.896   0.000  -0.001
  0.000  -6.704  -0.000   0.001  -0.012   0.000  -6.788  -0.000
 -0.001  -0.000  -6.696  -0.000   0.001  -0.001  -0.000  -6.780
 -0.012   0.001  -0.000  -6.706   0.000  -0.011   0.001  -0.000
  0.000  -0.012   0.001   0.000  -6.816   0.000  -0.011   0.001
 -0.000   0.000  -0.036  -0.000   0.000  -0.000   0.000  -0.035
 -0.000   0.000  -0.053  -0.000   0.000  -0.000   0.000  -0.052
 -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  -0.005
  0.001   0.000   0.000  -0.002  -0.000   0.001   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000   0.001  -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
 -6.720   0.000  -0.001  -0.012   0.000  -6.816   0.000  -0.001
  0.000  -6.605  -0.000   0.001  -0.012   0.000  -6.704  -0.000
 -0.001  -0.000  -6.597  -0.000   0.001  -0.001  -0.000  -6.696
 -0.012   0.001  -0.000  -6.607   0.000  -0.012   0.001  -0.000
  0.000  -0.012   0.001   0.000  -6.720   0.000  -0.012   0.001
 -6.816   0.000  -0.001  -0.012   0.000  -6.896   0.000  -0.001
  0.000  -6.704  -0.000   0.001  -0.012   0.000  -6.788  -0.000
 -0.001  -0.000  -6.696  -0.000   0.001  -0.001  -0.000  -6.780
 -0.012   0.001  -0.000  -6.706   0.000  -0.011   0.001  -0.000
  0.000  -0.012   0.001   0.000  -6.816   0.000  -0.011   0.001
 -0.000   0.000  -0.036  -0.000   0.000  -0.000   0.000  -0.035
 -0.000   0.000  -0.053  -0.000   0.000  -0.000   0.000  -0.052
 -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  -0.005
  0.001   0.000   0.000  -0.002  -0.000   0.001   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.001  -0.000   0.001  -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
  3.184   0.005  -0.006  -0.240   0.002  -2.144  -0.004   0.004   0.055  -0.002   0.002  -0.001   0.000   0.000  -0.051  -0.000
  0.005   4.036  -0.003   0.010  -0.238  -0.004  -2.244   0.002  -0.007   0.061   0.001  -0.000  -0.272   0.001   0.000   0.016
 -0.006  -0.003   4.386  -0.003   0.005   0.004   0.002  -2.804   0.001  -0.003   0.843  -0.137   0.000  -0.336   0.000  -0.000
 -0.240   0.010  -0.003   4.017   0.007   0.063  -0.007   0.002  -2.231  -0.005  -0.003  -0.000   0.000   0.000  -0.272   0.000
  0.002  -0.238   0.005   0.007   3.181  -0.002   0.053  -0.003  -0.005  -2.144  -0.002   0.001  -0.050  -0.001   0.000   0.003
 -2.144  -0.004   0.004   0.063  -0.002   2.739   0.004  -0.002   0.071   0.002  -0.000  -0.000  -0.000  -0.000   0.051   0.000
 -0.004  -2.244   0.002  -0.007   0.053   0.004   2.279  -0.002   0.005   0.073  -0.001   0.000   0.258  -0.001  -0.000  -0.018
  0.004   0.002  -2.804   0.002  -0.003  -0.002  -0.002   3.000  -0.000   0.002  -0.730   0.095  -0.000   0.390  -0.000   0.000
  0.055  -0.007   0.001  -2.231  -0.005   0.071   0.005  -0.000   2.270   0.004   0.003  -0.000  -0.000   0.000   0.258   0.000
 -0.002   0.061  -0.003  -0.005  -2.144   0.002   0.073   0.002   0.004   2.740   0.000   0.000   0.050   0.000  -0.000  -0.003
  0.002   0.001   0.843  -0.003  -0.002  -0.000  -0.001  -0.730   0.003   0.000   2.329  -0.473   0.000   0.193   0.000  -0.000
 -0.001  -0.000  -0.137  -0.000   0.001  -0.000   0.000   0.095  -0.000   0.000  -0.473   0.119  -0.000  -0.069   0.000   0.000
  0.000  -0.272   0.000   0.000  -0.050  -0.000   0.258  -0.000  -0.000   0.050   0.000  -0.000   0.281   0.000  -0.000  -0.014
  0.000   0.001  -0.336   0.000  -0.001  -0.000  -0.001   0.390   0.000   0.000   0.193  -0.069   0.000   0.156  -0.000   0.000
 -0.051   0.000   0.000  -0.272   0.000   0.051  -0.000  -0.000   0.258  -0.000   0.000   0.000  -0.000  -0.000   0.281   0.000
 -0.000   0.016  -0.000   0.000   0.003   0.000  -0.018   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  -0.021  -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  -0.018   0.000  -0.000  -0.000   0.000  -0.000  -0.015  -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)  -37.65017

 E6    (eV) :   -19.8931
 E8    (eV) :   -17.7571
 % E8        : 47.16

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1353.65218  1353.65218  1353.65218
  Ewald  385286.57794384531.69639************  -200.38959   307.98319   149.39455
  Hartree395449.69504394859.41065************   -78.50077   211.29250   182.31278
  E(xc)   -2991.03278 -2991.74763 -3010.61964    -0.49735     0.35462    -0.21018
  Local  ************************798747.62032   252.20420  -512.36914  -341.30397
  n-local   310.11289   309.28252   246.62944    -0.40846     0.54015    -0.85477
  augment  3336.08247  3337.33322  3449.79826     1.31012    -0.86662     0.57149
  Kinetic  9854.39402  9861.11089 10171.16013    26.40116    -7.01326    10.96699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -39.62103   -39.55785   -26.56514     0.00001    -0.01913    -0.03411
  -------------------------------------------------------------------------------------
  Total     -64.68845   -65.21983     4.08783     0.11931    -0.09770     0.84277
  in kB     -33.51230   -33.78759     2.11773     0.06181    -0.05061     0.43660
  external pressure =      -21.73 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
    11.086899970  0.000000000  0.000000000     0.090196539 -0.052074996  0.000000000
     5.543449970  9.601537030  0.000000000     0.000000000  0.104149991  0.000000000
     0.000000000  0.000000000 29.052410060     0.000000000  0.000000000  0.034420552

  length of vectors
    11.086899970 11.086899968 29.052410060     0.104149991  0.104149991  0.034420552


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.582E+00 -.244E-01 0.286E+04   0.587E+00 0.298E-01 -.286E+04   -.106E-01 0.233E-03 -.108E+01   0.113E-03 -.414E-03 -.108E-02
   -.177E+00 -.249E+00 0.286E+04   0.175E+00 0.259E+00 -.286E+04   0.875E-03 -.122E-01 -.108E+01   0.110E-03 0.398E-04 -.126E-02
   -.352E+00 -.423E+00 0.287E+04   0.346E+00 0.425E+00 -.286E+04   0.965E-02 0.490E-02 -.109E+01   0.302E-03 -.258E-03 -.122E-02
   -.189E+00 -.483E+00 0.287E+04   0.182E+00 0.490E+00 -.287E+04   0.534E-02 -.377E-02 -.114E+01   0.936E-04 0.204E-03 -.136E-02
   -.623E+00 -.203E+00 0.286E+04   0.617E+00 0.178E+00 -.286E+04   0.374E-02 0.246E-01 -.110E+01   -.165E-03 -.204E-04 -.862E-03
   -.143E+01 -.506E+00 0.287E+04   0.136E+01 0.479E+00 -.286E+04   0.636E-01 0.278E-01 -.113E+01   -.633E-04 0.546E-03 -.965E-03
   -.838E+00 -.149E+00 0.287E+04   0.833E+00 0.140E+00 -.287E+04   0.420E-02 0.700E-02 -.113E+01   0.287E-03 -.134E-03 -.798E-03
   -.109E+00 -.318E+00 0.286E+04   0.863E-01 0.336E+00 -.286E+04   0.184E-01 -.151E-01 -.110E+01   -.516E-04 0.400E-03 -.996E-03
   0.135E+00 0.910E+00 0.287E+04   -.138E+00 -.854E+00 -.286E+04   0.180E-02 -.468E-01 -.113E+01   -.309E-03 0.196E-03 -.129E-02
   0.351E+00 0.676E+00 0.286E+04   -.339E+00 -.640E+00 -.286E+04   -.151E-01 -.308E-01 -.111E+01   -.297E-03 -.241E-03 -.122E-02
   0.194E+00 0.445E+00 0.287E+04   -.189E+00 -.436E+00 -.286E+04   -.471E-02 -.565E-02 -.115E+01   0.106E-03 0.598E-04 -.127E-02
   0.561E+00 0.138E+00 0.287E+04   -.582E+00 -.117E+00 -.286E+04   0.207E-01 -.145E-01 -.112E+01   -.119E-03 -.186E-03 -.132E-02
   0.601E+00 0.101E+00 0.287E+04   -.554E+00 -.125E+00 -.287E+04   -.400E-01 0.223E-01 -.112E+01   0.305E-04 0.179E-03 -.834E-03
   0.627E+00 -.747E-02 0.287E+04   -.622E+00 -.133E-01 -.287E+04   -.302E-02 0.225E-01 -.111E+01   0.166E-03 -.322E-03 -.959E-03
   0.898E+00 0.146E+00 0.286E+04   -.864E+00 -.145E+00 -.286E+04   -.332E-01 -.205E-02 -.111E+01   0.828E-04 0.158E-03 -.985E-03
   0.813E+00 0.112E+00 0.287E+04   -.814E+00 -.106E+00 -.286E+04   -.218E-02 -.342E-02 -.103E+01   -.287E-03 -.206E-03 -.939E-03
   0.410E+00 -.694E+00 0.105E+04   -.412E+00 0.676E+00 -.105E+04   0.181E-02 0.602E-02 -.346E+00   -.114E-03 -.455E-03 -.468E-02
   -.136E+01 -.330E+00 0.105E+04   0.138E+01 0.333E+00 -.105E+04   -.153E-01 -.361E-02 -.325E+00   0.121E-03 -.446E-03 -.457E-02
   -.183E+01 -.141E+01 0.105E+04   0.183E+01 0.142E+01 -.105E+04   0.744E-02 -.127E-01 -.319E+00   0.148E-03 -.337E-03 -.446E-02
   0.332E+01 -.558E+00 0.105E+04   -.331E+01 0.545E+00 -.105E+04   0.149E-01 -.495E-02 -.268E+00   -.369E-03 -.541E-03 -.441E-02
   -.215E+00 0.212E+01 0.105E+04   0.184E+00 -.211E+01 -.105E+04   0.242E-01 -.214E-01 -.338E+00   -.574E-04 0.470E-03 -.443E-02
   0.271E+01 0.308E+01 0.105E+04   -.272E+01 -.305E+01 -.105E+04   -.116E-02 -.105E-01 -.279E+00   -.135E-03 0.134E-03 -.415E-02
   0.447E+00 -.119E-01 0.105E+04   -.431E+00 0.469E-01 -.105E+04   -.698E-02 -.357E-01 -.329E+00   0.254E-03 0.523E-03 -.418E-02
   0.136E+00 0.571E+00 0.105E+04   -.526E-01 -.518E+00 -.105E+04   -.426E-01 -.351E-01 -.357E+00   0.497E-04 0.589E-03 -.441E-02
   -.285E+01 -.578E+00 0.106E+04   0.284E+01 0.604E+00 -.106E+04   0.133E-01 -.237E-01 -.343E+00   0.415E-03 -.518E-03 -.462E-02
   -.563E+00 -.346E+01 0.106E+04   0.567E+00 0.344E+01 -.106E+04   0.157E-02 0.146E-01 -.363E+00   0.290E-03 -.153E-03 -.449E-02
   0.877E+00 -.121E+01 0.106E+04   -.902E+00 0.120E+01 -.106E+04   0.595E-02 -.271E-02 -.272E+00   -.167E-03 -.646E-03 -.445E-02
   0.185E+01 -.183E+01 0.106E+04   -.186E+01 0.177E+01 -.105E+04   0.824E-02 0.246E-01 -.348E+00   -.325E-03 -.278E-03 -.467E-02
   -.265E+01 0.181E+01 0.106E+04   0.265E+01 -.180E+01 -.106E+04   0.173E-01 -.213E-01 -.377E+00   0.260E-04 0.402E-03 -.470E-02
   -.259E+00 0.158E+01 0.105E+04   0.254E+00 -.156E+01 -.105E+04   0.107E-01 -.183E-01 -.345E+00   -.116E-03 0.546E-03 -.482E-02
   -.346E+00 0.303E+01 0.106E+04   0.273E+00 -.300E+01 -.106E+04   0.440E-01 -.235E-01 -.352E+00   0.579E-04 0.585E-04 -.458E-02
   -.924E-01 -.102E+01 0.105E+04   0.107E+00 0.103E+01 -.105E+04   -.920E-02 -.121E-01 -.343E+00   -.822E-04 0.645E-03 -.462E-02
   0.126E+01 0.126E+02 -.758E+03   -.148E+01 -.125E+02 0.758E+03   0.226E+00 -.113E+00 0.121E+00   -.475E-03 -.392E-03 -.521E-02
   0.111E+02 -.127E+02 -.772E+03   -.111E+02 0.125E+02 0.772E+03   0.191E-02 0.171E+00 0.196E+00   -.300E-03 -.637E-03 -.506E-02
   0.159E+02 0.825E+01 -.787E+03   -.157E+02 -.809E+01 0.787E+03   -.269E+00 -.163E+00 0.550E-01   0.432E-04 -.264E-03 -.516E-02
   0.646E+01 -.527E+01 -.779E+03   -.644E+01 0.527E+01 0.779E+03   -.223E-01 -.135E-02 0.428E+00   0.358E-04 -.662E-03 -.540E-02
   -.243E+01 0.141E+02 -.774E+03   0.248E+01 -.140E+02 0.774E+03   -.491E-01 -.292E-01 0.516E+00   -.519E-03 0.384E-03 -.529E-02
   -.661E+00 -.126E+00 -.787E+03   0.681E+00 0.128E+00 0.787E+03   -.151E-01 0.234E-02 0.456E+00   -.382E-03 0.121E-03 -.503E-02
   0.406E+01 0.118E+02 -.777E+03   -.406E+01 -.118E+02 0.777E+03   -.356E-02 -.226E-02 0.426E+00   -.279E-03 0.461E-03 -.475E-02
   0.485E+01 -.519E+01 -.780E+03   -.480E+01 0.518E+01 0.779E+03   -.461E-01 0.604E-02 0.516E+00   -.191E-03 -.215E-03 -.516E-02
   -.106E+02 -.712E+01 -.777E+03   0.106E+02 0.712E+01 0.777E+03   0.701E-02 0.259E-02 0.448E+00   0.231E-03 -.141E-03 -.551E-02
   -.133E+02 0.863E+01 -.754E+03   0.133E+02 -.870E+01 0.754E+03   0.121E-02 0.679E-01 0.522E+00   -.702E-05 0.309E-04 -.572E-02
   -.689E+01 -.126E+02 -.749E+03   0.688E+01 0.126E+02 0.748E+03   0.180E-01 -.128E-01 0.400E+00   0.385E-04 -.223E-03 -.503E-02
   -.292E+01 0.378E+01 -.777E+03   0.295E+01 -.381E+01 0.777E+03   -.308E-01 0.340E-01 0.519E+00   0.440E-03 0.260E-03 -.574E-02
   -.516E+01 -.801E+01 -.782E+03   0.516E+01 0.800E+01 0.782E+03   -.249E-02 0.175E-01 0.448E+00   0.311E-03 0.388E-03 -.481E-02
   0.221E+01 0.186E+01 -.782E+03   -.225E+01 -.183E+01 0.781E+03   0.388E-01 -.349E-01 0.510E+00   0.755E-03 0.498E-03 -.498E-02
   0.916E+00 -.134E+02 -.772E+03   -.982E+00 0.134E+02 0.771E+03   0.641E-01 -.168E-01 0.534E+00   0.263E-03 -.446E-04 -.485E-02
   -.389E+01 0.419E+01 -.789E+03   0.388E+01 -.420E+01 0.789E+03   0.121E-01 0.732E-02 0.371E+00   0.432E-04 0.429E-03 -.557E-02
   -.384E+02 0.209E+02 -.243E+04   0.390E+02 -.210E+02 0.243E+04   -.519E+00 0.652E-01 0.971E+00   -.515E-03 -.594E-04 -.238E-02
   0.453E+01 0.786E+02 -.256E+04   -.434E+01 -.790E+02 0.256E+04   -.196E+00 0.344E+00 0.982E+00   -.736E-03 0.967E-05 -.241E-02
   0.586E+02 0.197E+02 -.244E+04   -.588E+02 -.199E+02 0.244E+04   0.103E+00 0.125E+00 0.204E+01   -.163E-03 -.478E-03 -.233E-02
   -.316E+02 0.529E+02 -.260E+04   0.316E+02 -.529E+02 0.260E+04   -.833E-03 0.156E-01 0.688E+00   -.497E-03 0.302E-04 -.226E-02
   0.105E+02 -.827E+02 -.253E+04   -.103E+02 0.831E+02 0.253E+04   -.185E+00 -.396E+00 0.822E+00   0.354E-06 -.196E-03 -.213E-02
   0.489E+01 -.212E+02 -.263E+04   -.490E+01 0.212E+02 0.263E+04   0.138E-01 0.507E-02 0.931E+00   0.837E-04 -.311E-03 -.202E-02
   0.426E+02 -.479E+02 -.259E+04   -.428E+02 0.482E+02 0.259E+04   0.137E+00 -.246E+00 0.740E+00   0.743E-04 -.361E-03 -.222E-02
   0.150E+01 0.117E+02 -.263E+04   -.150E+01 -.117E+02 0.263E+04   -.391E-02 0.236E-01 0.950E+00   -.399E-03 0.142E-03 -.204E-02
   0.323E+02 0.412E+02 -.260E+04   -.325E+02 -.415E+02 0.260E+04   0.194E+00 0.362E+00 0.120E+01   0.474E-03 -.705E-05 -.248E-02
   0.362E+02 0.675E+01 -.260E+04   -.366E+02 -.674E+01 0.260E+04   0.382E+00 -.145E-01 0.107E+01   0.564E-03 -.261E-03 -.257E-02
   -.623E+01 0.166E+02 -.263E+04   0.622E+01 -.166E+02 0.263E+04   0.962E-02 -.166E-02 0.976E+00   0.760E-03 0.837E-04 -.237E-02
   -.528E+02 0.999E+01 -.258E+04   0.529E+02 -.998E+01 0.258E+04   -.496E-01 -.124E-01 0.819E+00   0.122E-03 0.119E-03 -.254E-02
   -.554E+01 0.280E+01 -.263E+04   0.554E+01 -.287E+01 0.263E+04   0.450E-03 0.646E-01 0.990E+00   -.270E-03 0.699E-03 -.237E-02
   -.440E+02 -.563E+02 -.257E+04   0.440E+02 0.563E+02 0.257E+04   0.695E-02 0.433E-01 0.544E+00   -.193E-03 0.348E-03 -.238E-02
   -.759E+00 -.312E+02 -.262E+04   0.790E+00 0.312E+02 0.262E+04   -.315E-01 0.285E-01 0.963E+00   0.586E-03 0.183E-03 -.222E-02
   -.104E+02 -.208E+02 -.262E+04   0.104E+02 0.208E+02 0.262E+04   0.361E-01 0.971E-03 0.983E+00   0.117E-03 0.878E-04 -.240E-02
   -.471E+02 0.901E+02 -.274E+03   0.511E+02 -.972E+02 0.272E+03   -.391E+01 0.709E+01 0.135E+01   -.703E-05 -.760E-04 0.913E-04
   -.474E+02 -.659E+02 -.250E+03   0.512E+02 0.717E+02 0.246E+03   -.375E+01 -.566E+01 0.423E+01   -.455E-05 0.192E-04 0.292E-04
   -.354E+02 0.762E+00 -.315E+03   0.421E+02 -.399E+00 0.317E+03   -.687E+01 -.375E+00 -.183E+01   -.466E-04 -.361E-04 0.631E-04
   0.547E+02 -.778E+02 -.326E+03   -.584E+02 0.849E+02 0.328E+03   0.370E+01 -.720E+01 -.165E+01   -.609E-04 0.488E-05 0.108E-03
   0.419E+01 0.276E+02 -.169E+04   -.349E+02 -.212E+02 0.171E+04   0.303E+02 -.645E+01 -.238E+02   -.126E-03 -.137E-03 0.441E-03
   0.141E+03 0.632E+02 -.187E+04   -.158E+03 -.100E+03 0.186E+04   0.169E+02 0.373E+02 0.510E+01   -.332E-03 -.287E-03 0.416E-03
   -.321E+03 0.293E+02 -.143E+04   0.370E+03 -.310E+02 0.142E+04   -.487E+02 0.187E+01 0.860E+01   0.305E-03 -.164E-03 0.171E-02
   0.137E+03 -.241E+03 -.142E+04   -.160E+03 0.282E+03 0.144E+04   0.223E+02 -.408E+02 -.168E+02   -.159E-03 0.241E-03 0.184E-02
   0.978E+02 0.177E+03 -.146E+04   -.102E+03 -.185E+03 0.146E+04   0.430E+01 0.799E+01 -.158E+01   0.212E-04 -.213E-03 0.167E-02
 -----------------------------------------------------------------------------------------------
   -.142E+02 0.617E+01 0.275E+02   0.853E-13 -.284E-13 -.173E-10   0.142E+02 -.617E+01 -.273E+02   -.400E-03 -.631E-03 -.204E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.08506      6.40090     29.04203        -0.005432      0.005273     -0.096197
      9.69961      8.80053     29.04185        -0.001091     -0.002833     -0.099112
      8.31416      6.40094     29.04195         0.003988      0.006182     -0.095654
      6.92779      8.80116     29.03982        -0.002102      0.003507     -0.119444
     12.47096      3.99989     29.04317        -0.002517     -0.000556     -0.083745
     11.08448      1.59954     29.04022        -0.007742      0.000771     -0.114669
      9.69960      3.99984     29.04011        -0.000643     -0.002099     -0.116426
      2.76990      1.59983     29.04295        -0.004058      0.003272     -0.088938
     15.24289      8.80206     29.04039        -0.001899      0.009697     -0.111293
     13.85689      6.40118     29.04277        -0.003264      0.004903     -0.084157
     12.47141      8.80111     29.04036         0.000856      0.003797     -0.112836
      5.54211      6.40115     29.04247         0.000037      0.006060     -0.086401
      8.31471      1.59934     29.04018         0.006793     -0.001111     -0.115138
      6.92840      4.00001     29.04249         0.002625      0.001299     -0.088539
      5.54238      1.59936     29.04288         0.000767     -0.001055     -0.086347
      4.15593      4.00014     29.04190        -0.003680      0.001823     -0.093814
     12.47118      7.19906      2.27160         0.000248     -0.012845      0.049050
     11.08647      4.80039      2.27118         0.008852     -0.000477      0.045329
      9.69988      7.19999      2.27418         0.002791     -0.005478      0.074684
      2.77284      4.79784      2.27862         0.019069     -0.018182      0.110795
     11.08456      9.60047      2.27140        -0.006546     -0.004118      0.046158
      4.15515      2.40207      2.27768        -0.007856      0.014572      0.100995
      8.31497      9.60101      2.27059         0.009211     -0.000106      0.038761
      1.38946      2.40209      2.27526         0.040735      0.017800      0.077040
      8.31425      4.80070      2.27023         0.003195      0.001764      0.039014
      6.92869      7.20046      2.27068         0.005593     -0.002339      0.045555
      5.53945      4.79844      2.27554        -0.018573     -0.014408      0.085544
      4.15612      7.19649      2.27243        -0.000172     -0.035617      0.059432
      9.70104      2.39844      2.27102         0.012271     -0.009230      0.043204
     13.85801      9.60148      2.27088         0.005267      0.002137      0.041563
      6.92447      2.40090      2.27229        -0.028791      0.009768      0.054365
     11.08584      0.00029      2.26995         0.005728      0.004824      0.033160
      5.53226      3.19759      4.53872         0.004597      0.001427      0.040114
      4.15854      5.58862      4.54467         0.003416      0.003918      0.048539
      2.78356      3.20151      4.55475        -0.005492     -0.003681      0.043701
     12.47183      5.59612      4.52749        -0.001863     -0.000039      0.044435
      6.93395      0.79618      4.52038         0.001170      0.003198      0.035061
     11.09022      7.99590      4.52425         0.004369      0.004545      0.032463
      4.15747      0.79066      4.52519        -0.000461      0.000357      0.043584
     13.86253      7.99690      4.51911         0.001486      0.001979      0.033952
      9.70128      5.59216      4.52742        -0.001907     -0.006312      0.034647
      8.32024      3.18859      4.51360        -0.001703     -0.001999      0.028680
      6.93256      5.59969      4.52015         0.001658     -0.000031      0.036473
     11.09047      3.19248      4.52051        -0.002273     -0.001816      0.038944
      8.31398      7.99576      4.52543        -0.005929      0.002339      0.033635
      1.38447      0.79705      4.51967        -0.001267      0.000328      0.034875
      5.54045      7.99982      4.51649        -0.001235      0.000814      0.033201
      9.70236      0.79433      4.53016         0.001900      0.002157      0.027884
      6.95518      3.98588      6.77959        -0.010417      0.001733     -0.000136
      5.55442      1.56585      6.81498        -0.003730      0.005410      0.010348
      4.15740      3.98150      6.88204        -0.007176      0.001810     -0.050059
      8.32121      1.58484      6.83448         0.000127     -0.001193      0.003338
      5.55716      6.40784      6.81198        -0.007476     -0.009645      0.013847
     15.24692      8.79132      6.82689         0.001420      0.003953     -0.002731
     13.84981      6.40444      6.82048         0.004160     -0.005322      0.004798
     12.47695      8.78760      6.82435        -0.002477      0.001296     -0.003642
      2.76496      1.56685      6.81828         0.003519      0.008058      0.010752
     12.45350      3.99038      6.82156         0.005753     -0.001021      0.005329
     11.08727      1.58696      6.82723        -0.004314     -0.001586      0.002313
      9.70640      3.98789      6.82931         0.002090      0.002475     -0.000004
      9.70340      8.78221      6.82560        -0.004297      0.000056     -0.003034
      8.32141      6.39021      6.83855        -0.001160      0.000714      0.010891
      6.93146      8.78787      6.82332         0.000272     -0.001851     -0.004727
     11.08520      6.39047      6.82805        -0.002619     -0.000666     -0.003539
      7.24488      3.38864      9.58734         0.074951      0.000476     -0.112085
      7.24141      4.90897      9.22886         0.125497      0.110629     -0.242459
      5.18108      4.14808      9.38097        -0.149131     -0.009892     -0.126586
      3.79670      4.92759      9.32054        -0.043066     -0.006972      0.019443
      6.76541      4.22747      9.75818        -0.324222     -0.096544     -0.752061
      4.21095      4.06377      9.12219        -0.115322      0.004752      0.047829
      8.49644      4.47893     11.75084         0.289435      0.213624      0.217887
      6.45126      5.72519     12.46945         0.131381      0.073322     -0.330665
      7.06932      4.49562     12.00412         0.006677     -0.287797      1.342826
 -----------------------------------------------------------------------------------
    total drift:                                0.000122      0.000243      0.000999


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -455.3448389614 eV

  energy  without entropy=     -455.3466455492  energy(sigma->0) =     -455.34544116
 


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




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



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        0.376   0.216   7.203   7.794
    2        0.376   0.216   7.203   7.794
    3        0.376   0.216   7.203   7.794
    4        0.376   0.215   7.204   7.794
    5        0.376   0.215   7.203   7.794
    6        0.376   0.215   7.205   7.796
    7        0.376   0.215   7.203   7.794
    8        0.376   0.215   7.203   7.794
    9        0.376   0.215   7.205   7.796
   10        0.375   0.215   7.203   7.794
   11        0.376   0.215   7.204   7.794
   12        0.376   0.215   7.203   7.794
   13        0.376   0.215   7.205   7.795
   14        0.376   0.215   7.203   7.794
   15        0.375   0.215   7.203   7.794
   16        0.376   0.215   7.203   7.794
   17        0.366   0.275   7.198   7.839
   18        0.366   0.275   7.199   7.840
   19        0.366   0.275   7.198   7.839
   20        0.366   0.274   7.198   7.838
   21        0.366   0.275   7.198   7.839
   22        0.366   0.275   7.198   7.838
   23        0.366   0.275   7.199   7.840
   24        0.365   0.274   7.202   7.841
   25        0.366   0.275   7.198   7.840
   26        0.367   0.275   7.198   7.840
   27        0.366   0.275   7.198   7.838
   28        0.365   0.274   7.201   7.841
   29        0.367   0.276   7.196   7.838
   30        0.366   0.275   7.197   7.838
   31        0.365   0.274   7.202   7.842
   32        0.366   0.275   7.197   7.838
   33        0.366   0.274   7.197   7.838
   34        0.365   0.273   7.197   7.836
   35        0.366   0.274   7.194   7.834
   36        0.366   0.273   7.198   7.837
   37        0.366   0.273   7.199   7.838
   38        0.365   0.273   7.198   7.836
   39        0.366   0.274   7.198   7.837
   40        0.366   0.273   7.199   7.839
   41        0.365   0.272   7.199   7.836
   42        0.367   0.274   7.198   7.839
   43        0.366   0.274   7.199   7.839
   44        0.366   0.273   7.198   7.838
   45        0.365   0.273   7.199   7.837
   46        0.366   0.274   7.198   7.837
   47        0.366   0.274   7.199   7.839
   48        0.366   0.274   7.199   7.839
   49        0.378   0.224   7.215   7.817
   50        0.375   0.214   7.210   7.799
   51        0.355   0.239   7.168   7.761
   52        0.376   0.215   7.204   7.795
   53        0.375   0.215   7.212   7.803
   54        0.376   0.215   7.201   7.792
   55        0.376   0.215   7.210   7.801
   56        0.376   0.216   7.200   7.793
   57        0.374   0.212   7.209   7.795
   58        0.375   0.213   7.208   7.796
   59        0.376   0.215   7.202   7.792
   60        0.376   0.217   7.202   7.795
   61        0.376   0.216   7.201   7.792
   62        0.377   0.217   7.204   7.797
   63        0.376   0.216   7.200   7.792
   64        0.376   0.216   7.200   7.792
   65        1.152   0.615   0.350   2.117
   66        1.145   0.628   0.346   2.119
   67        1.134   0.720   0.334   2.188
   68        1.168   0.622   0.349   2.139
   69        0.147   0.644   0.000   0.791
   70        0.147   0.639   0.000   0.786
   71        0.154   0.625   0.000   0.780
   72        0.155   0.623   0.000   0.778
   73        0.523   0.693   0.113   1.330
--------------------------------------------------
tot          29.44   21.50  462.34  513.28
 
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):     6423.747
                            User time (sec):     4880.261
                          System time (sec):     1543.486
                         Elapsed time (sec):     6427.305
  
                   Maximum memory used (kb):      214056.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       158872
                          Major page faults:            0
                 Voluntary context switches:         3307