 vasp.6.1.0 28Jan20 (build Jul 15 2020 03:17:33) complex                         
 executed on          ARA Cluster date 2022.07.10  18:27:16
 running on   24 total cores
 distrk:  each k-point on   24 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    6 groups


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


 INCAR:
 POTCAR:   PAW_PBE Mg_pv 06Sep2000                
 POTCAR:   PAW_PBE V_pv 07Sep2000                 
 POTCAR:   PAW_PBE Bi 08Apr2002                   
 POTCAR:   PAW_PBE O 08Apr2002                    
 POTCAR:   PAW_PBE Mg_pv 06Sep2000                
   VRHFIN =Mg: p6s2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  1056.5700 eV,   77.6557 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Mg_pv 06Sep2000                                                                 
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.670    partial core radius                                                         
   POMASS =   24.305; ZVAL   =    8.000    mass and valenz                                          
   RCORE  =    2.000    outmost cutoff radius                                                       
   RWIGS  =    2.000; RWIGS  =    1.058    wigner-seitz radius (au A)                               
   ENMAX  =  265.574; ENMIN  =  199.180 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  458.128                                                                                
   DEXC   =    -.007                                                                                
   RMAX   =    2.829    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.025    radius for radial grids                                                     
   QCUT   =   -4.418; QGAM   =    8.836    optimization parameters                                  
                                                                                                    
   Description                                                                                      
     l     E      TYP  RCUT    TYP  RCUT                                                            
     1   .000     23  2.000                                                                         
     1  -.200     23  2.000                                                                         
     0   .000     23  2.000                                                                         
     0  1.500     23  2.000                                                                         
     2   .000     23  2.000                                                                         
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  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 V_pv 07Sep2000                 
   VRHFIN =V: p6 d4 s1                                                                              
   LEXCH  = PE                                                                                      
   EATOM  =  1321.3402 eV,   97.1158 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE V_pv 07Sep2000                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.700    partial core radius                                                         
   POMASS =   50.941; ZVAL   =   11.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)                               
   ENMAX  =  263.675; ENMIN  =  197.756 eV                                                          
   RCLOC  =    1.779    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  598.473                                                                                
   DEXC   =    -.006                                                                                
   RMAX   =    2.839    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.430    radius for radial grids                                                     
   RDEPT  =    1.700    core radius for aug-charge                                                  
   QCUT   =   -4.402; QGAM   =    8.804    optimization parameters                                  
                                                                                                    
   Description                                                                                      
     l     E      TYP  RCUT    TYP  RCUT                                                            
     1   .000     23  2.000                                                                         
     1   .400     23  2.000                                                                         
     2   .000     23  2.300                                                                         
     2   .000     23  2.300                                                                         
     0   .000     23  2.300                                                                         
     0  2.000     23  2.300                                                                         
     3   .000      7   .000                                                                         
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  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
    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 Bi 08Apr2002                   
   VRHFIN =Bi:                                                                                      
   LEXCH  = PE                                                                                      
   EATOM  =   150.8132 eV,   11.0845 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Bi 08Apr2002                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.200    partial core radius                                                         
   POMASS =  208.980; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    3.000    outmost cutoff radius                                                       
   RWIGS  =    3.090; RWIGS  =    1.635    wigner-seitz radius (au A)                               
   ENMAX  =  105.037; ENMIN  =   78.777 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  265.427                                                                                
   DEXC   =    -.112                                                                                
   RMAX   =    4.499    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    3.012    radius for radial grids                                                     
   QCUT   =   -2.778; QGAM   =    5.557    optimization parameters                                  
                                                                                                    
   Description                                                                                      
     l     E      TYP  RCUT    TYP  RCUT                                                            
     0   .000     23  3.000                                                                         
     0  -.900     23  3.000                                                                         
     1   .000     23  3.000                                                                         
     1 -1.000     23  3.000                                                                         
     2  -.200     23  3.000                                                                         
     3  -.100      7  3.000                                                                         
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13

 POTCAR:   PAW_PBE O 08Apr2002                    
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =     .000    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =     .820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =     .000                                                                                
   RMAX   =    2.264    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   QCUT   =   -5.520; QGAM   =   11.041    optimization parameters                                  
                                                                                                    
   Description                                                                                      
     l     E      TYP  RCUT    TYP  RCUT                                                            
     0   .000     23  1.200                                                                         
     0  -.700     23  1.200                                                                         
     1   .000     23  1.520                                                                         
     1   .600     23  1.520                                                                         
     2   .000      7  1.500                                                                         
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     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: If you want to do very accurate calculations, keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

 PAW_PBE Mg_pv 06Sep2000                :
 energy of atom  1       EATOM=-1056.5700
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
 PAW_PBE V_pv 07Sep2000                 :
 energy of atom  2       EATOM=-1321.3402
 kinetic energy error for atom=    0.0054 (will be added to EATOM!!)
 PAW_PBE Bi 08Apr2002                   :
 energy of atom  3       EATOM= -150.8132
 kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
 PAW_PBE O 08Apr2002                    :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)


 POSCAR: Mg4 V2 Bi2 O12
  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  0.750  0.102  0.282-   9 1.98  13 2.06  16 2.06  17 2.10  19 2.10
   2  0.250  0.898  0.718-  10 1.98  15 2.06  14 2.06  18 2.10  20 2.10
   3  0.750  0.718  0.898-  12 1.98  13 2.06  16 2.06  18 2.10  20 2.10
   4  0.250  0.282  0.102-  11 1.98  15 2.06  14 2.06  19 2.10  17 2.10
   5  0.750  0.199  0.801-  12 1.71   9 1.71  14 1.76  15 1.76
   6  0.250  0.801  0.199-  10 1.71  11 1.71  13 1.76  16 1.76
   7  0.250  0.410  0.590-  18 2.25  19 2.25  20 2.25  17 2.25   8 3.57   8 3.57
   8  0.750  0.590  0.410-  18 2.25  20 2.25  19 2.25  17 2.25   7 3.57   7 3.57
   9  0.750  0.102  0.548-   5 1.71   1 1.98
  10  0.250  0.898  0.452-   6 1.71   2 1.98
  11  0.250  0.548  0.102-   6 1.71   4 1.98
  12  0.750  0.452  0.898-   5 1.71   3 1.98
  13  0.989  0.882  0.118-   6 1.76   1 2.06   3 2.06
  14  0.489  0.118  0.882-   5 1.76   4 2.06   2 2.06
  15  0.011  0.118  0.882-   5 1.76   4 2.06   2 2.06
  16  0.511  0.882  0.118-   6 1.76   1 2.06   3 2.06
  17  0.500  0.329  0.329-   1 2.10   4 2.10   8 2.25   7 2.25
  18  0.000  0.671  0.671-   2 2.10   3 2.10   7 2.25   8 2.25
  19  0.000  0.329  0.329-   4 2.10   1 2.10   8 2.25   7 2.25
  20  0.500  0.671  0.671-   3 2.10   2 2.10   8 2.25   7 2.25

 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     The determination of the symmetry of your systems shows a strong        |
|     dependence on the tolerance parameter SYMPREC. This is often the        |
|     result of "noise" in the structural parameters (lattice vectors         |
|     and/or ionic positions). Set NWRITE=3 for more details.                 |
|                                                                             |
 -----------------------------------------------------------------------------

  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =     8.0146685555
 B/A-ratio  =     1.5741399272
 C/A-ratio  =     0.6887473838
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0580230000,  -7.4731210000)
 A2 = (   0.0000000000,  -6.7894770000,   3.1231280000)
 A3 = (  -5.5200820000,   0.0000000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_2h.
 The point group associated with its full space group is D_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_2h.
 The point group associated with its full space group is D_2h.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     279.0808

  direct lattice vectors                    reciprocal lattice vectors
     5.520082000  0.000000000  0.000000000     0.181156729 -0.000000000 -0.000000000
     0.000000000  6.789477000 -3.123128000    -0.000000000  0.147814671  0.001147667
     0.000000000 -0.058023000  7.473121000    -0.000000000  0.061773941  0.134292528

  length of vectors
     5.520082000  7.473347740  7.473346248     0.181156729  0.147819126  0.147819156

  position of ions in fractional coordinates (direct lattice)
     0.750000000  0.101644000  0.282490000
     0.249999000  0.898355000  0.717510000
     0.750000000  0.717510000  0.898355000
     0.249999000  0.282489000  0.101644000
     0.750000000  0.198699000  0.801302000
     0.249999000  0.801302000  0.198698000
     0.249999000  0.410496000  0.589505000
     0.750000000  0.589504000  0.410496000
     0.750000000  0.102182000  0.548117000
     0.249999000  0.897819000  0.451883000
     0.249999000  0.548116000  0.102180000
     0.750000000  0.451883000  0.897819000
     0.989374000  0.882220000  0.117781000
     0.489373000  0.117781000  0.882220000
     0.010627000  0.117781000  0.882220000
     0.510626000  0.882220000  0.117781000
     0.500000000  0.328550000  0.328550000
     0.000000000  0.671450000  0.671450000
     0.000000000  0.328550000  0.328550000
     0.500000000  0.671450000  0.671450000

  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

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



 KPOINTS: KMESH                                   

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000    -0.839892    -0.542754     0.000000     0.000000     0.000000
    4    -1.000000   180.000000     0.000000    -0.839892    -0.542754     0.000000     0.000000     0.000000
    5     1.000000   179.999999     1.000000     0.000000     0.000000    -0.499999    -0.000000    -0.000000
    6    -1.000000   179.999999     1.000000     0.000000     0.000000     0.499998     0.000000     0.000000
    7     1.000000   180.000000     0.000000    -0.542754     0.839892     0.499998     0.000000     0.000000
    8    -1.000000   180.000000     0.000000    -0.542754     0.839892    -0.499999    -0.000000    -0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     21 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.250000  0.000000      4.000000
  0.250000  0.250000  0.000000      8.000000
  0.500000  0.250000  0.000000      4.000000
  0.000000  0.500000  0.000000      2.000000
  0.250000  0.500000  0.000000      4.000000
  0.500000  0.500000  0.000000      2.000000
  0.000000  0.250000  0.250000      2.000000
  0.250000  0.250000  0.250000      4.000000
  0.500000  0.250000  0.250000      2.000000
  0.000000  0.500000  0.250000      4.000000
  0.250000  0.500000  0.250000      8.000000
  0.500000  0.500000  0.250000      4.000000
  0.000000 -0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      4.000000
  0.500000 -0.250000  0.250000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.250000  0.500000  0.500000      2.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.045289  0.000000  0.000000      2.000000
  0.090578  0.000000  0.000000      1.000000
  0.000000  0.036954  0.000287      4.000000
  0.045289  0.036954  0.000287      8.000000
  0.090578  0.036954  0.000287      4.000000
  0.000000  0.073907  0.000574      2.000000
  0.045289  0.073907  0.000574      4.000000
  0.090578  0.073907  0.000574      2.000000
  0.000000  0.052397  0.033860      2.000000
  0.045289  0.052397  0.033860      4.000000
  0.090578  0.052397  0.033860      2.000000
  0.000000  0.089351  0.034147      4.000000
  0.045289  0.089351  0.034147      8.000000
  0.090578  0.089351  0.034147      4.000000
  0.000000 -0.021510  0.033286      2.000000
  0.045289 -0.021510  0.033286      4.000000
  0.090578 -0.021510  0.033286      2.000000
  0.000000  0.104794  0.067720      1.000000
  0.045289  0.104794  0.067720      2.000000
  0.090578  0.104794  0.067720      1.000000
 
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     The number of bands has been changed from the values supplied in        |
|     the INCAR file. This is a result of running the parallel version.       |
|     The orbitals not found in the WAVECAR file will be initialized with     |
|     random numbers, which is usually adequate. For correlated               |
|     calculations, however, you should redo the groundstate calculation.     |
|     I found NBANDS = 101. Now, NBANDS = 102.                                |
|                                                                             |
 -----------------------------------------------------------------------------



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




 Dimension of arrays:
   k-points           NKPTS =     21   k-points in BZ     NKDIM =     21   number of bands    NBANDS=    102
   number of dos      NEDOS =    301   number of ions     NIONS =     20
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 131712
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  45151
   dimension x,y,z NGX =    42 NGY =   56 NGZ =   56
   dimension x,y,z NGXF=    84 NGYF=  112 NGZF=  112
   support grid    NGXF=    84 NGYF=  112 NGZF=  112
   ions per type =               4   2   2  12
   NGX,Y,Z   is equivalent  to a cutoff of  12.65, 12.46, 12.46 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.30, 24.91, 24.91 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Mg4 V2 Bi2 O12                          

 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  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  10.26 13.90 13.90*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-02   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     =    6 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-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   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.696E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  24.30 50.94208.98 16.00
  Ionic Valenz
   ZVAL   =   8.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     136.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.25E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      13.95        94.17
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.288283  2.434501 22.581208  1.659672
  Thomas-Fermi vector in A             =   2.420246

 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       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 LDA+U is selected, type is set to LDAUTYPE =  2
   angular momentum for each species LDAUL =    -1    2    2   -1
   U (eV)           for each species LDAUU =   0.0  3.2  2.0  0.0
   J (eV)           for each species LDAUJ =   0.0  0.0  1.0  0.0
 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           34
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.00


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


  energy-cutoff  :      520.00
  volume of cell :      279.08
      direct lattice vectors                 reciprocal lattice vectors
     5.520082000  0.000000000  0.000000000     0.181156729 -0.000000000 -0.000000000
     0.000000000  6.789477000 -3.123128000    -0.000000000  0.147814671  0.001147667
     0.000000000 -0.058023000  7.473121000    -0.000000000  0.061773941  0.134292528

  length of vectors
     5.520082000  7.473347740  7.473346248     0.181156729  0.147819126  0.147819156



 k-points in units of 2pi/SCALE and weight: KMESH                                   
   0.00000000  0.00000000  0.00000000       0.016
   0.04528918  0.00000000  0.00000000       0.031
   0.09057836  0.00000000  0.00000000       0.016
   0.00000000  0.03695367  0.00028692       0.062
   0.04528918  0.03695367  0.00028692       0.125
   0.09057836  0.03695367  0.00028692       0.062
   0.00000000  0.07390734  0.00057383       0.031
   0.04528918  0.07390734  0.00057383       0.062
   0.09057836  0.07390734  0.00057383       0.031
   0.00000000  0.05239715  0.03386005       0.031
   0.04528918  0.05239715  0.03386005       0.062
   0.09057836  0.05239715  0.03386005       0.031
   0.00000000  0.08935082  0.03414697       0.062
   0.04528918  0.08935082  0.03414697       0.125
   0.09057836  0.08935082  0.03414697       0.062
   0.00000000 -0.02151018  0.03328622       0.031
   0.04528918 -0.02151018  0.03328622       0.062
   0.09057836 -0.02151018  0.03328622       0.031
   0.00000000  0.10479431  0.06772010       0.016
   0.04528918  0.10479431  0.06772010       0.031
   0.09057836  0.10479431  0.06772010       0.016

 k-points in reciprocal lattice and weights: KMESH                                   
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.031
   0.50000000  0.00000000  0.00000000       0.016
   0.00000000  0.25000000  0.00000000       0.062
   0.25000000  0.25000000  0.00000000       0.125
   0.50000000  0.25000000  0.00000000       0.062
   0.00000000  0.50000000  0.00000000       0.031
   0.25000000  0.50000000  0.00000000       0.062
   0.50000000  0.50000000  0.00000000       0.031
   0.00000000  0.25000000  0.25000000       0.031
   0.25000000  0.25000000  0.25000000       0.062
   0.50000000  0.25000000  0.25000000       0.031
   0.00000000  0.50000000  0.25000000       0.062
   0.25000000  0.50000000  0.25000000       0.125
   0.50000000  0.50000000  0.25000000       0.062
   0.00000000 -0.25000000  0.25000000       0.031
   0.25000000 -0.25000000  0.25000000       0.062
   0.50000000 -0.25000000  0.25000000       0.031
   0.00000000  0.50000000  0.50000000       0.016
   0.25000000  0.50000000  0.50000000       0.031
   0.50000000  0.50000000  0.50000000       0.016

 position of ions in fractional coordinates (direct lattice) 
   0.75000000  0.10164400  0.28249000
   0.24999900  0.89835500  0.71751000
   0.75000000  0.71751000  0.89835500
   0.24999900  0.28248900  0.10164400
   0.75000000  0.19869900  0.80130200
   0.24999900  0.80130200  0.19869800
   0.24999900  0.41049600  0.58950500
   0.75000000  0.58950400  0.41049600
   0.75000000  0.10218200  0.54811700
   0.24999900  0.89781900  0.45188300
   0.24999900  0.54811600  0.10218000
   0.75000000  0.45188300  0.89781900
   0.98937400  0.88222000  0.11778100
   0.48937300  0.11778100  0.88222000
   0.01062700  0.11778100  0.88222000
   0.51062600  0.88222000  0.11778100
   0.50000000  0.32855000  0.32855000
   0.00000000  0.67145000  0.67145000
   0.00000000  0.32855000  0.32855000
   0.50000000  0.67145000  0.67145000

 position of ions in cartesian coordinates  (Angst):
   4.14006150  0.67371868  1.79363473
   1.38001498  6.05772853  2.55636139
   4.14006150  4.81939239  4.47264004
   1.38001498  1.91205488 -0.12265139
   4.14006150  1.30256834  5.36766439
   1.38001498  5.42889244 -1.01767452
   1.38001498  2.75284830  3.12341064
   4.14006150  3.97860564  1.22658983
   4.14006150  0.66195895  3.77701720
   1.38001498  6.06950184  0.57297268
   1.38001498  3.71549219 -0.94823292
   4.14006150  3.01595508  5.29822157
   5.46142561  5.98297839 -1.87509432
   2.70137909  0.74848234  6.22509167
   0.05866191  0.74848234  6.22509167
   2.81869739  5.98297839 -1.87509432
   2.76004100  2.21161921  1.42919020
   0.00000000  4.51983479  2.92080280
   0.00000000  2.21161921  1.42919020
   2.76004100  4.51983479  2.92080280



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    7513
 k-point   2 :   0.2500 0.0000 0.0000  plane waves:    7493
 k-point   3 :   0.5000 0.0000 0.0000  plane waves:    7508
 k-point   4 :   0.0000 0.2500 0.0000  plane waves:    7510
 k-point   5 :   0.2500 0.2500 0.0000  plane waves:    7520
 k-point   6 :   0.5000 0.2500 0.0000  plane waves:    7500
 k-point   7 :   0.0000 0.5000 0.0000  plane waves:    7548
 k-point   8 :   0.2500 0.5000 0.0000  plane waves:    7510
 k-point   9 :   0.5000 0.5000 0.0000  plane waves:    7516
 k-point  10 :   0.0000 0.2500 0.2500  plane waves:    7509
 k-point  11 :   0.2500 0.2500 0.2500  plane waves:    7530
 k-point  12 :   0.5000 0.2500 0.2500  plane waves:    7492
 k-point  13 :   0.0000 0.5000 0.2500  plane waves:    7529
 k-point  14 :   0.2500 0.5000 0.2500  plane waves:    7509
 k-point  15 :   0.5000 0.5000 0.2500  plane waves:    7502
 k-point  16 :   0.0000-0.2500 0.2500  plane waves:    7503
 k-point  17 :   0.2500-0.2500 0.2500  plane waves:    7520
 k-point  18 :   0.5000-0.2500 0.2500  plane waves:    7520
 k-point  19 :   0.0000 0.5000 0.5000  plane waves:    7518
 k-point  20 :   0.2500 0.5000 0.5000  plane waves:    7514
 k-point  21 :   0.5000 0.5000 0.5000  plane waves:    7512

 maximum and minimum number of plane-waves per node :      1920     1836

 maximum number of plane-waves:      7548
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   14   IZMAX=   13
   IXMIN=  -10   IYMIN=  -14   IZMIN=  -14


 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    72375. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      23466. kBytes
   fftplans  :       2676. kBytes
   grid      :       5052. kBytes
   one-center:         77. kBytes
   wavefun   :      11104. kBytes

     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 27   NGZ = 27
  (NGX  = 84   NGY  =112   NGZ  =112)
  gives a total of  15309 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     136.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         2089 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.271
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 2x 3x 3

    FEWALD:  cpu time      0.0018: real time      0.0018


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


    POTLOK:  cpu time      0.0445: real time      0.0472
    SETDIJ:  cpu time      0.0082: real time      0.0084
atom =   5  type =  2  l = 2

 onsite density matrix

spin component  1

  0.3229  0.0000  0.0000  0.0000  0.0000
  0.0000  0.3229  0.0000  0.0000  0.0000
  0.0000  0.0000  0.3229  0.0000 -0.0000
  0.0000  0.0000  0.0000  0.3229  0.0000
  0.0000  0.0000 -0.0000  0.0000  0.3229

spin component  2

  0.3229  0.0000  0.0000  0.0000  0.0000
  0.0000  0.3229  0.0000  0.0000  0.0000
  0.0000  0.0000  0.3229  0.0000 -0.0000
  0.0000  0.0000  0.0000  0.3229  0.0000
  0.0000  0.0000 -0.0000  0.0000  0.3229

 occupancies and eigenvectors

  o =  0.3229  v =  0.0000  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3229  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000
  o =  0.3229  v =  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3229  v =  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3229  v = -0.0000 -0.0000 -0.0000 -0.5257 -0.8507  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3229  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3229  v =  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3229  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5257 -0.8507     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3229  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.8507 -0.5257      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3229  v =  0.0000  0.0000  0.0000  0.8507 -0.5257  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
atom =   6  type =  2  l = 2

 onsite density matrix

spin component  1

  0.3229  0.0000  0.0000  0.0000  0.0000
  0.0000  0.3229  0.0000  0.0000  0.0000
  0.0000  0.0000  0.3229  0.0000 -0.0000
  0.0000  0.0000  0.0000  0.3229  0.0000
  0.0000  0.0000 -0.0000  0.0000  0.3229

spin component  2

  0.3229  0.0000  0.0000  0.0000  0.0000
  0.0000  0.3229  0.0000  0.0000  0.0000
  0.0000  0.0000  0.3229  0.0000 -0.0000
  0.0000  0.0000  0.0000  0.3229  0.0000
  0.0000  0.0000 -0.0000  0.0000  0.3229

 occupancies and eigenvectors

  o =  0.3229  v =  0.0000  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3229  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000
  o =  0.3229  v =  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3229  v =  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3229  v = -0.0000 -0.0000 -0.0000 -0.5257 -0.8507  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3229  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3229  v =  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3229  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5257 -0.8507     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3229  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.8507 -0.5257      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3229  v =  0.0000  0.0000  0.0000  0.8507 -0.5257  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
atom =   7  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000

spin component  2

  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000

 occupancies and eigenvectors

  o =  0.0000  v =  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   8  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000

spin component  2

  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000

 occupancies and eigenvectors

  o =  0.0000  v =  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
     EDDAV:  cpu time      3.2446: real time      3.2441
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2986: real time      3.3010

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) : 0.1856843E+04  (-0.6539591E+04)
 number of electron     136.0000000 magnetization 
 augmentation part      136.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4080.11925355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       300.24123102
  PAW double counting   =      7482.57017264    -7644.30609365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       108.82090059
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1856.84302138 eV

  energy without entropy =     1856.84302138  energy(sigma->0) =     1856.84302138


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




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


     EDDAV:  cpu time      2.9430: real time      2.9442
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9434: real time      2.9446

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.1726460E+04  (-0.1597576E+04)
 number of electron     136.0000000 magnetization 
 augmentation part      136.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4080.11925355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       300.24123102
  PAW double counting   =      7482.57017264    -7644.30609365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1617.63880566
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       130.38331512 eV

  energy without entropy =      130.38331512  energy(sigma->0) =      130.38331512


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




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


     EDDAV:  cpu time      2.9704: real time      2.9693
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.9707: real time      2.9697

 eigenvalue-minimisations  :  4782
 total energy-change (2. order) :-0.2863656E+03  (-0.2789157E+03)
 number of electron     136.0000000 magnetization 
 augmentation part      136.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4080.11925355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       300.24123102
  PAW double counting   =      7482.57017264    -7644.30609365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1904.00437910
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.98225832 eV

  energy without entropy =     -155.98225832  energy(sigma->0) =     -155.98225832


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




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


     EDDAV:  cpu time      3.1313: real time      3.1308
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1317: real time      3.1312

 eigenvalue-minimisations  :  5028
 total energy-change (2. order) :-0.1355944E+02  (-0.1345303E+02)
 number of electron     136.0000000 magnetization 
 augmentation part      136.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4080.11925355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       300.24123102
  PAW double counting   =      7482.57017264    -7644.30609365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1917.56382024
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -169.54169946 eV

  energy without entropy =     -169.54169946  energy(sigma->0) =     -169.54169946


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




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


     EDDAV:  cpu time      3.2269: real time      3.2262
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1245: real time      0.1245
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.3539: real time      3.3532

 eigenvalue-minimisations  :  5316
 total energy-change (2. order) :-0.3518584E+00  (-0.3515224E+00)
 number of electron     136.0000033 magnetization 
 augmentation part       34.7421109 magnetization 

 Broyden mixing:
  rms(total) = 0.39152E+01    rms(broyden)= 0.39146E+01
  rms(prec ) = 0.67898E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4080.11925355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       300.24123102
  PAW double counting   =      7482.57017264    -7644.30609365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1917.91567867
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -169.89355788 eV

  energy without entropy =     -169.89355788  energy(sigma->0) =     -169.89355788


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




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


    POTLOK:  cpu time      0.0383: real time      0.0383
    SETDIJ:  cpu time      0.0051: real time      0.0051
atom =   5  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2330  0.0000 -0.0000 -0.0162  0.0000
  0.0000  0.2405  0.0194 -0.0000 -0.0078
 -0.0000  0.0194  0.2541  0.0000  0.0087
 -0.0162 -0.0000  0.0000  0.2476 -0.0000
  0.0000 -0.0078  0.0087 -0.0000  0.2611

spin component  2

  0.2330  0.0000 -0.0000 -0.0162  0.0000
  0.0000  0.2405  0.0194 -0.0000 -0.0078
 -0.0000  0.0194  0.2541  0.0000  0.0087
 -0.0162 -0.0000  0.0000  0.2476 -0.0000
  0.0000 -0.0078  0.0087 -0.0000  0.2611

 occupancies and eigenvectors

  o =  0.2226  v = -0.8399 -0.0000 -0.0000 -0.5428  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.2226  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399 -0.0000 -0.0000 -0.5428  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2233  v = -0.0000 -0.7710  0.5677 -0.0000 -0.2884 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2233  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7710  0.5677 -0.0000 -0.2884     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.2581  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5428  0.0000  0.0000  0.8399 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2581  v = -0.5428  0.0000  0.0000  0.8399 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2632  v =  0.0000  0.4865  0.2330 -0.0000 -0.8420  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2632  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4865  0.2330 -0.0000 -0.8420      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2691  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2691  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   6  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2330  0.0000 -0.0000 -0.0162 -0.0000
  0.0000  0.2405  0.0194  0.0000 -0.0078
 -0.0000  0.0194  0.2541  0.0000  0.0087
 -0.0162  0.0000  0.0000  0.2476 -0.0000
 -0.0000 -0.0078  0.0087 -0.0000  0.2611

spin component  2

  0.2330  0.0000 -0.0000 -0.0162 -0.0000
  0.0000  0.2405  0.0194  0.0000 -0.0078
 -0.0000  0.0194  0.2541  0.0000  0.0087
 -0.0162  0.0000  0.0000  0.2476 -0.0000
 -0.0000 -0.0078  0.0087 -0.0000  0.2611

 occupancies and eigenvectors

  o =  0.2226  v = -0.8399 -0.0000 -0.0000 -0.5428 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.2226  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399 -0.0000 -0.0000 -0.5428 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2233  v = -0.0000 -0.7710  0.5677 -0.0000 -0.2884 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2233  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7710  0.5677 -0.0000 -0.2884     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.2581  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5428  0.0000  0.0000  0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2581  v = -0.5428  0.0000  0.0000  0.8399  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2632  v =  0.0000  0.4865  0.2330 -0.0000 -0.8420  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2632  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4865  0.2330 -0.0000 -0.8420      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2691  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2691  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   7  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0109 -0.0000  0.0000  0.0024  0.0000
 -0.0000  0.0034  0.0014 -0.0000  0.0008
  0.0000  0.0014  0.0054 -0.0000  0.0016
  0.0024 -0.0000 -0.0000  0.0087 -0.0000
  0.0000  0.0008  0.0016 -0.0000  0.0036

spin component  2

  0.0109 -0.0000  0.0000  0.0024  0.0000
 -0.0000  0.0034  0.0014 -0.0000  0.0008
  0.0000  0.0014  0.0054 -0.0000  0.0016
  0.0024 -0.0000 -0.0000  0.0087 -0.0000
  0.0000  0.0008  0.0016 -0.0000  0.0036

 occupancies and eigenvectors

  o =  0.0027  v =  0.0000  0.5544  0.1806  0.0000 -0.8124  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0027  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.5544  0.1806  0.0000 -0.8124      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0027  v =  0.0000  0.7238 -0.5865 -0.0000  0.3635  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0027  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.7238 -0.5865 -0.0000  0.3635      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0071  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.4108 -0.7896  0.0000 -0.4559     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0071  v = -0.0000 -0.4108 -0.7896  0.0000 -0.4559 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0071  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5428  0.0000 -0.0000 -0.8399 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0071  v =  0.5428  0.0000 -0.0000 -0.8399 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0124  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399 -0.0000 -0.0000 -0.5428 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0124  v = -0.8399 -0.0000 -0.0000 -0.5428 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
atom =   8  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0109 -0.0000  0.0000  0.0024 -0.0000
 -0.0000  0.0034  0.0014 -0.0000  0.0008
  0.0000  0.0014  0.0054 -0.0000  0.0016
  0.0024 -0.0000 -0.0000  0.0087 -0.0000
 -0.0000  0.0008  0.0016 -0.0000  0.0036

spin component  2

  0.0109 -0.0000  0.0000  0.0024 -0.0000
 -0.0000  0.0034  0.0014 -0.0000  0.0008
  0.0000  0.0014  0.0054 -0.0000  0.0016
  0.0024 -0.0000 -0.0000  0.0087 -0.0000
 -0.0000  0.0008  0.0016 -0.0000  0.0036

 occupancies and eigenvectors

  o =  0.0027  v =  0.0000  0.5544  0.1806 -0.0000 -0.8124  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0027  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.5544  0.1806 -0.0000 -0.8124      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0027  v =  0.0000  0.7238 -0.5865  0.0000  0.3635  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0027  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.7238 -0.5865  0.0000  0.3635      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0071  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.4108 -0.7896 -0.0000 -0.4559     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0071  v = -0.0000 -0.4108 -0.7896 -0.0000 -0.4559 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0071  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5428  0.0000 -0.0000 -0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0071  v =  0.5428  0.0000 -0.0000 -0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0124  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399 -0.0000 -0.0000 -0.5428  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0124  v = -0.8399 -0.0000 -0.0000 -0.5428  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
     EDDAV:  cpu time      3.5769: real time      3.5758
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1226: real time      0.1226
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.7445: real time      3.7433

 eigenvalue-minimisations  :  6120
 total energy-change (2. order) : 0.2662161E+02  (-0.1428353E+02)
 number of electron     136.0000052 magnetization 
 augmentation part       36.9028684 magnetization 

 Broyden mixing:
  rms(total) = 0.42120E+01    rms(broyden)= 0.42109E+01
  rms(prec ) = 0.72670E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4795
  0.4795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4209.44550277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       313.62380603
  PAW double counting   =      7844.37170550    -8021.70049831
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1759.75752475
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -143.27194999 eV

  energy without entropy =     -143.27194999  energy(sigma->0) =     -143.27194999


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




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


    POTLOK:  cpu time      0.0377: real time      0.0377
    SETDIJ:  cpu time      0.0051: real time      0.0051
atom =   5  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2980  0.0000 -0.0000 -0.0124  0.0000
  0.0000  0.3024  0.0171  0.0000 -0.0057
 -0.0000  0.0171  0.3155  0.0000  0.0078
 -0.0124  0.0000  0.0000  0.3092 -0.0000
  0.0000 -0.0057  0.0078 -0.0000  0.3205

spin component  2

  0.2980  0.0000 -0.0000 -0.0124  0.0000
  0.0000  0.3024  0.0171  0.0000 -0.0057
 -0.0000  0.0171  0.3155  0.0000  0.0078
 -0.0124  0.0000  0.0000  0.3092 -0.0000
  0.0000 -0.0057  0.0078 -0.0000  0.3205

 occupancies and eigenvectors

  o =  0.2881  v = -0.0000  0.7800 -0.5632  0.0000  0.2726 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.2881  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.7800 -0.5632  0.0000  0.2726     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.2900  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399 -0.0000 -0.0000 -0.5428  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2900  v = -0.8399 -0.0000 -0.0000 -0.5428  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3172  v = -0.5428  0.0000  0.0000  0.8399 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3172  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5428  0.0000  0.0000  0.8399 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3215  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4720 -0.2436  0.0000  0.8473      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3215  v =  0.0000 -0.4720 -0.2436  0.0000  0.8473  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3289  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3289  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   6  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2980  0.0000 -0.0000 -0.0124 -0.0000
  0.0000  0.3024  0.0171 -0.0000 -0.0057
 -0.0000  0.0171  0.3155  0.0000  0.0078
 -0.0124 -0.0000  0.0000  0.3092 -0.0000
 -0.0000 -0.0057  0.0078 -0.0000  0.3205

spin component  2

  0.2980  0.0000 -0.0000 -0.0124 -0.0000
  0.0000  0.3024  0.0171 -0.0000 -0.0057
 -0.0000  0.0171  0.3155  0.0000  0.0078
 -0.0124 -0.0000  0.0000  0.3092 -0.0000
 -0.0000 -0.0057  0.0078 -0.0000  0.3205

 occupancies and eigenvectors

  o =  0.2881  v =  0.0000 -0.7800  0.5632  0.0000 -0.2726  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2881  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7800  0.5632  0.0000 -0.2726      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2900  v =  0.8399  0.0000 -0.0000  0.5428  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2900  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.8399  0.0000 -0.0000  0.5428  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3172  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5428 -0.0000 -0.0000  0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3172  v = -0.5428 -0.0000 -0.0000  0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3215  v =  0.0000 -0.4720 -0.2436 -0.0000  0.8473  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3215  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4720 -0.2436 -0.0000  0.8473      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3289  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000  0.4108  0.7896  0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3289  v = -0.0000  0.4108  0.7896  0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   7  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0162  0.0000 -0.0000  0.0041  0.0000
  0.0000  0.0053  0.0016 -0.0000  0.0012
 -0.0000  0.0016  0.0078 -0.0000  0.0018
  0.0041 -0.0000 -0.0000  0.0125 -0.0000
  0.0000  0.0012  0.0018 -0.0000  0.0055

spin component  2

  0.0162  0.0000 -0.0000  0.0041  0.0000
  0.0000  0.0053  0.0016 -0.0000  0.0012
 -0.0000  0.0016  0.0078 -0.0000  0.0018
  0.0041 -0.0000 -0.0000  0.0125 -0.0000
  0.0000  0.0012  0.0018 -0.0000  0.0055

 occupancies and eigenvectors

  o =  0.0042  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6789 -0.0688 -0.0000  0.7310     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0042  v = -0.0000 -0.6789 -0.0688 -0.0000  0.7310 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0048  v =  0.0000 -0.6085  0.6098  0.0000 -0.5078  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0048  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.6085  0.6098  0.0000 -0.5078      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0097  v =  0.0000 -0.4108 -0.7896  0.0000 -0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0097  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4108 -0.7896  0.0000 -0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0098  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5428 -0.0000 -0.0000  0.8399  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0098  v = -0.5428 -0.0000 -0.0000  0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0188  v = -0.8399  0.0000  0.0000 -0.5428 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0188  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399  0.0000  0.0000 -0.5428 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   8  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0162 -0.0000  0.0000  0.0041 -0.0000
 -0.0000  0.0053  0.0016  0.0000  0.0012
  0.0000  0.0016  0.0078 -0.0000  0.0018
  0.0041  0.0000 -0.0000  0.0125 -0.0000
 -0.0000  0.0012  0.0018 -0.0000  0.0055

spin component  2

  0.0162 -0.0000  0.0000  0.0041 -0.0000
 -0.0000  0.0053  0.0016  0.0000  0.0012
  0.0000  0.0016  0.0078 -0.0000  0.0018
  0.0041  0.0000 -0.0000  0.0125 -0.0000
 -0.0000  0.0012  0.0018 -0.0000  0.0055

 occupancies and eigenvectors

  o =  0.0042  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.6789  0.0688 -0.0000 -0.7310     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0042  v = -0.0000  0.6789  0.0688 -0.0000 -0.7310 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0048  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.6085 -0.6098  0.0000  0.5078      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0048  v =  0.0000  0.6085 -0.6098  0.0000  0.5078  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0097  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0097  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0098  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5428  0.0000 -0.0000 -0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0098  v =  0.5428  0.0000 -0.0000 -0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0188  v = -0.8399 -0.0000 -0.0000 -0.5428  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0188  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399 -0.0000 -0.0000 -0.5428  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
     EDDAV:  cpu time      3.5141: real time      3.5136
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1231: real time      0.1231
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.6814: real time      3.6809

 eigenvalue-minimisations  :  5898
 total energy-change (2. order) : 0.9323688E+01  (-0.7364638E+01)
 number of electron     136.0000040 magnetization 
 augmentation part       33.2248223 magnetization 

 Broyden mixing:
  rms(total) = 0.15043E+01    rms(broyden)= 0.15038E+01
  rms(prec ) = 0.26222E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5205
  0.6981  0.3429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4260.49806072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       313.09931139
  PAW double counting   =      8004.10983111    -8174.58007738
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1705.71533062
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.94826190 eV

  energy without entropy =     -133.94826190  energy(sigma->0) =     -133.94826190


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




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


    POTLOK:  cpu time      0.0376: real time      0.0376
    SETDIJ:  cpu time      0.0051: real time      0.0051
atom =   5  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2807  0.0000 -0.0000 -0.0219  0.0000
  0.0000  0.2878  0.0261  0.0000 -0.0092
 -0.0000  0.0261  0.3080  0.0000  0.0106
 -0.0219  0.0000  0.0000  0.3004  0.0000
  0.0000 -0.0092  0.0106  0.0000  0.3176

spin component  2

  0.2807  0.0000 -0.0000 -0.0219  0.0000
  0.0000  0.2878  0.0261  0.0000 -0.0092
 -0.0000  0.0261  0.3080  0.0000  0.0106
 -0.0219  0.0000  0.0000  0.3004  0.0000
  0.0000 -0.0092  0.0106  0.0000  0.3176

 occupancies and eigenvectors

  o =  0.2664  v = -0.0000 -0.7885  0.5587 -0.0000 -0.2571 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2664  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7885  0.5587 -0.0000 -0.2571     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.2666  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399 -0.0000 -0.0000 -0.5428  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2666  v = -0.8399 -0.0000 -0.0000 -0.5428  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3146  v = -0.5428  0.0000  0.0000  0.8399 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3146  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5428  0.0000  0.0000  0.8399 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3194  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4577  0.2538 -0.0000 -0.8521      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3194  v =  0.0000  0.4577  0.2538 -0.0000 -0.8521  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3277  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3277  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   6  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2807  0.0000 -0.0000 -0.0219 -0.0000
  0.0000  0.2878  0.0261 -0.0000 -0.0092
 -0.0000  0.0261  0.3080  0.0000  0.0106
 -0.0219 -0.0000  0.0000  0.3004  0.0000
 -0.0000 -0.0092  0.0106  0.0000  0.3176

spin component  2

  0.2807  0.0000 -0.0000 -0.0219 -0.0000
  0.0000  0.2878  0.0261 -0.0000 -0.0092
 -0.0000  0.0261  0.3080  0.0000  0.0106
 -0.0219 -0.0000  0.0000  0.3004  0.0000
 -0.0000 -0.0092  0.0106  0.0000  0.3176

 occupancies and eigenvectors

  o =  0.2664  v = -0.0000 -0.7885  0.5587 -0.0000 -0.2571 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2664  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7885  0.5587 -0.0000 -0.2571     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.2666  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399 -0.0000 -0.0000 -0.5428 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2666  v = -0.8399 -0.0000 -0.0000 -0.5428 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3146  v = -0.5428  0.0000  0.0000  0.8399  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3146  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5428  0.0000  0.0000  0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3194  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4577  0.2538 -0.0000 -0.8521      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3194  v =  0.0000  0.4577  0.2538 -0.0000 -0.8521  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3277  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3277  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   7  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0225  0.0000  0.0000  0.0060  0.0000
  0.0000  0.0076  0.0019  0.0000  0.0016
  0.0000  0.0019  0.0108 -0.0000  0.0022
  0.0060  0.0000 -0.0000  0.0171 -0.0000
  0.0000  0.0016  0.0022 -0.0000  0.0077

spin component  2

  0.0225  0.0000  0.0000  0.0060  0.0000
  0.0000  0.0076  0.0019  0.0000  0.0016
  0.0000  0.0019  0.0108 -0.0000  0.0022
  0.0060  0.0000 -0.0000  0.0171 -0.0000
  0.0000  0.0016  0.0022 -0.0000  0.0077

 occupancies and eigenvectors

  o =  0.0060  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6737 -0.0740 -0.0000  0.7353     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0060  v = -0.0000 -0.6737 -0.0740 -0.0000  0.7353 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0070  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.6143  0.6092  0.0000 -0.5015      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0070  v =  0.0000 -0.6143  0.6092  0.0000 -0.5015  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0131  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4108 -0.7896  0.0000 -0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0131  v =  0.0000 -0.4108 -0.7896  0.0000 -0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0133  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5428 -0.0000  0.0000  0.8399  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0133  v = -0.5428 -0.0000  0.0000  0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0264  v = -0.8399  0.0000 -0.0000 -0.5428 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0264  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399  0.0000 -0.0000 -0.5428 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   8  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0225  0.0000  0.0000  0.0060 -0.0000
  0.0000  0.0076  0.0019  0.0000  0.0016
  0.0000  0.0019  0.0108 -0.0000  0.0022
  0.0060  0.0000 -0.0000  0.0171 -0.0000
 -0.0000  0.0016  0.0022 -0.0000  0.0077

spin component  2

  0.0225  0.0000  0.0000  0.0060 -0.0000
  0.0000  0.0076  0.0019  0.0000  0.0016
  0.0000  0.0019  0.0108 -0.0000  0.0022
  0.0060  0.0000 -0.0000  0.0171 -0.0000
 -0.0000  0.0016  0.0022 -0.0000  0.0077

 occupancies and eigenvectors

  o =  0.0060  v =  0.0000  0.6737  0.0740 -0.0000 -0.7353 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0060  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.6737  0.0740 -0.0000 -0.7353     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0070  v = -0.0000 -0.6143  0.6092  0.0000 -0.5015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0070  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6143  0.6092  0.0000 -0.5015     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0131  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0131  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0133  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5428  0.0000  0.0000  0.8399 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0133  v = -0.5428  0.0000  0.0000  0.8399 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0264  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399 -0.0000 -0.0000 -0.5428  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000  0.0000
  o =  0.0264  v = -0.8399 -0.0000 -0.0000 -0.5428  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
     EDDAV:  cpu time      3.2530: real time      3.2528
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1225: real time      0.1225
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.4196: real time      3.4194

 eigenvalue-minimisations  :  5400
 total energy-change (2. order) : 0.2511459E+01  (-0.8955832E+00)
 number of electron     136.0000040 magnetization 
 augmentation part       33.7272375 magnetization 

 Broyden mixing:
  rms(total) = 0.86278E+00    rms(broyden)= 0.86274E+00
  rms(prec ) = 0.14763E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0614
  0.3966  0.8375  1.9501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4236.81264482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       312.31572860
  PAW double counting   =      8019.13157976    -8192.99995964
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1722.70757112
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -131.43680291 eV

  energy without entropy =     -131.43680291  energy(sigma->0) =     -131.43680291


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




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


    POTLOK:  cpu time      0.0384: real time      0.0387
    SETDIJ:  cpu time      0.0051: real time      0.0051
atom =   5  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2598  0.0000 -0.0000 -0.0419 -0.0000
  0.0000  0.2743  0.0449  0.0000 -0.0163
 -0.0000  0.0449  0.3093  0.0000  0.0170
 -0.0419  0.0000  0.0000  0.2976  0.0000
 -0.0000 -0.0163  0.0170  0.0000  0.3277

spin component  2

  0.2598  0.0000 -0.0000 -0.0419 -0.0000
  0.0000  0.2743  0.0449  0.0000 -0.0163
 -0.0000  0.0449  0.3093  0.0000  0.0170
 -0.0419  0.0000  0.0000  0.2976  0.0000
 -0.0000 -0.0163  0.0170  0.0000  0.3277

 occupancies and eigenvectors

  o =  0.2328  v =  0.8399 -0.0000  0.0000  0.5428 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2328  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.8399 -0.0000  0.0000  0.5428 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2377  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.7929  0.5562 -0.0000 -0.2488      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2377  v = -0.0000 -0.7929  0.5562 -0.0000 -0.2488  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3246  v = -0.5428 -0.0000 -0.0000  0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3246  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5428 -0.0000 -0.0000  0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3311  v =  0.0000 -0.4500 -0.2593 -0.0000  0.8546  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3311  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4500 -0.2593 -0.0000  0.8546      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3424  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000  0.4108  0.7896  0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3424  v = -0.0000  0.4108  0.7896  0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   6  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2598  0.0000 -0.0000 -0.0419 -0.0000
  0.0000  0.2743  0.0449  0.0000 -0.0163
 -0.0000  0.0449  0.3093  0.0000  0.0170
 -0.0419  0.0000  0.0000  0.2976 -0.0000
 -0.0000 -0.0163  0.0170 -0.0000  0.3277

spin component  2

  0.2598  0.0000 -0.0000 -0.0419 -0.0000
  0.0000  0.2743  0.0449  0.0000 -0.0163
 -0.0000  0.0449  0.3093  0.0000  0.0170
 -0.0419  0.0000  0.0000  0.2976 -0.0000
 -0.0000 -0.0163  0.0170 -0.0000  0.3277

 occupancies and eigenvectors

  o =  0.2328  v =  0.8399 -0.0000  0.0000  0.5428 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2328  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.8399 -0.0000  0.0000  0.5428 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2377  v = -0.0000 -0.7929  0.5562 -0.0000 -0.2488  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2377  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.7929  0.5562 -0.0000 -0.2488      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3246  v = -0.5428 -0.0000 -0.0000  0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3246  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5428 -0.0000 -0.0000  0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3311  v =  0.0000 -0.4500 -0.2593 -0.0000  0.8546  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3311  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4500 -0.2593 -0.0000  0.8546      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3424  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000  0.4108  0.7896  0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3424  v = -0.0000  0.4108  0.7896  0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   7  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0340  0.0000  0.0000  0.0091 -0.0000
  0.0000  0.0116  0.0028 -0.0000  0.0024
  0.0000  0.0028  0.0163  0.0000  0.0032
  0.0091 -0.0000  0.0000  0.0258 -0.0000
 -0.0000  0.0024  0.0032 -0.0000  0.0119

spin component  2

  0.0340  0.0000  0.0000  0.0091 -0.0000
  0.0000  0.0116  0.0028 -0.0000  0.0024
  0.0000  0.0028  0.0163  0.0000  0.0032
  0.0091 -0.0000  0.0000  0.0258 -0.0000
 -0.0000  0.0024  0.0032 -0.0000  0.0119

 occupancies and eigenvectors

  o =  0.0093  v =  0.0000 -0.6985 -0.0487 -0.0000  0.7139 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0093  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000 -0.6985 -0.0487 -0.0000  0.7139     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0108  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5859  0.6117 -0.0000 -0.5315      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0108  v =  0.0000 -0.5859  0.6117 -0.0000 -0.5315  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0195  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4108 -0.7896 -0.0000 -0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0195  v =  0.0000 -0.4108 -0.7896 -0.0000 -0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0199  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5428 -0.0000  0.0000  0.8399 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0199  v = -0.5428 -0.0000  0.0000  0.8399 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0399  v = -0.8399  0.0000 -0.0000 -0.5428  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0399  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399  0.0000 -0.0000 -0.5428  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000  0.0000
atom =   8  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0340  0.0000  0.0000  0.0091 -0.0000
  0.0000  0.0116  0.0028  0.0000  0.0024
  0.0000  0.0028  0.0163  0.0000  0.0032
  0.0091  0.0000  0.0000  0.0258 -0.0000
 -0.0000  0.0024  0.0032 -0.0000  0.0119

spin component  2

  0.0340  0.0000  0.0000  0.0091 -0.0000
  0.0000  0.0116  0.0028  0.0000  0.0024
  0.0000  0.0028  0.0163  0.0000  0.0032
  0.0091  0.0000  0.0000  0.0258 -0.0000
 -0.0000  0.0024  0.0032 -0.0000  0.0119

 occupancies and eigenvectors

  o =  0.0093  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6985 -0.0487  0.0000  0.7139     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0093  v = -0.0000 -0.6985 -0.0487  0.0000  0.7139 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0108  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5859  0.6117 -0.0000 -0.5315      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0108  v =  0.0000 -0.5859  0.6117 -0.0000 -0.5315  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0195  v =  0.0000 -0.4108 -0.7896  0.0000 -0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0195  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4108 -0.7896  0.0000 -0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0199  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5428 -0.0000  0.0000  0.8399 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0199  v = -0.5428 -0.0000  0.0000  0.8399 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0399  v = -0.8399  0.0000 -0.0000 -0.5428  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0399  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399  0.0000 -0.0000 -0.5428  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
     EDDAV:  cpu time      3.5807: real time      3.5795
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1225: real time      0.1225
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.7482: real time      3.7472

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) : 0.6734068E+00  (-0.3003373E+00)
 number of electron     136.0000043 magnetization 
 augmentation part       34.3766535 magnetization 

 Broyden mixing:
  rms(total) = 0.60334E+00    rms(broyden)= 0.60321E+00
  rms(prec ) = 0.10225E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0598
  2.3415  0.9308  0.4237  0.5432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4233.10061901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       312.94271644
  PAW double counting   =      8121.10951024    -8298.82835475
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1722.52271331
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.76339608 eV

  energy without entropy =     -130.76339608  energy(sigma->0) =     -130.76339608


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




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


    POTLOK:  cpu time      0.0378: real time      0.0378
    SETDIJ:  cpu time      0.0050: real time      0.0050
atom =   5  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2599  0.0000 -0.0000 -0.0482 -0.0000
  0.0000  0.2782  0.0527 -0.0000 -0.0192
 -0.0000  0.0527  0.3186  0.0000  0.0209
 -0.0482 -0.0000  0.0000  0.3033  0.0000
 -0.0000 -0.0192  0.0209  0.0000  0.3391

spin component  2

  0.2599  0.0000 -0.0000 -0.0482 -0.0000
  0.0000  0.2782  0.0527 -0.0000 -0.0192
 -0.0000  0.0527  0.3186  0.0000  0.0209
 -0.0482 -0.0000  0.0000  0.3033  0.0000
 -0.0000 -0.0192  0.0209  0.0000  0.3391

 occupancies and eigenvectors

  o =  0.2287  v =  0.8399 -0.0000  0.0000  0.5428 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2287  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.8399 -0.0000  0.0000  0.5428 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2346  v = -0.0000 -0.7886  0.5586 -0.0000 -0.2568  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2346  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.7886  0.5586 -0.0000 -0.2568      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3345  v = -0.5428 -0.0000 -0.0000  0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3345  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5428 -0.0000 -0.0000  0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3432  v =  0.0000 -0.4574 -0.2540 -0.0000  0.8522  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3432  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4574 -0.2540 -0.0000  0.8522      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3581  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000  0.4108  0.7896  0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3581  v = -0.0000  0.4108  0.7896  0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   6  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2599  0.0000 -0.0000 -0.0482 -0.0000
  0.0000  0.2782  0.0527  0.0000 -0.0192
 -0.0000  0.0527  0.3186  0.0000  0.0209
 -0.0482  0.0000  0.0000  0.3033 -0.0000
 -0.0000 -0.0192  0.0209 -0.0000  0.3391

spin component  2

  0.2599  0.0000 -0.0000 -0.0482 -0.0000
  0.0000  0.2782  0.0527  0.0000 -0.0192
 -0.0000  0.0527  0.3186  0.0000  0.0209
 -0.0482  0.0000  0.0000  0.3033 -0.0000
 -0.0000 -0.0192  0.0209 -0.0000  0.3391

 occupancies and eigenvectors

  o =  0.2287  v = -0.8399 -0.0000 -0.0000 -0.5428 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.2287  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399 -0.0000 -0.0000 -0.5428 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2346  v = -0.0000 -0.7886  0.5586 -0.0000 -0.2568 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2346  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7886  0.5586 -0.0000 -0.2568     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3345  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5428  0.0000  0.0000  0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3345  v = -0.5428  0.0000  0.0000  0.8399  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3432  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4574  0.2540 -0.0000 -0.8522      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3432  v =  0.0000  0.4574  0.2540 -0.0000 -0.8522  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3581  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3581  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   7  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0374  0.0000 -0.0000  0.0100 -0.0000
  0.0000  0.0127  0.0030  0.0000  0.0026
 -0.0000  0.0030  0.0179 -0.0000  0.0035
  0.0100  0.0000 -0.0000  0.0284 -0.0000
 -0.0000  0.0026  0.0035 -0.0000  0.0131

spin component  2

  0.0374  0.0000 -0.0000  0.0100 -0.0000
  0.0000  0.0127  0.0030  0.0000  0.0026
 -0.0000  0.0030  0.0179 -0.0000  0.0035
  0.0100  0.0000 -0.0000  0.0284 -0.0000
 -0.0000  0.0026  0.0035 -0.0000  0.0131

 occupancies and eigenvectors

  o =  0.0103  v =  0.0000 -0.7035 -0.0435 -0.0000  0.7094  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0103  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7035 -0.0435 -0.0000  0.7094      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0120  v =  0.0000 -0.5800  0.6121  0.0000 -0.5375  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0120  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5800  0.6121  0.0000 -0.5375      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0215  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.4108 -0.7896 -0.0000 -0.4559     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0215  v = -0.0000 -0.4108 -0.7896 -0.0000 -0.4559 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0219  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5428 -0.0000 -0.0000  0.8399 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0219  v = -0.5428 -0.0000 -0.0000  0.8399 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0438  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399  0.0000  0.0000 -0.5428  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0438  v = -0.8399  0.0000  0.0000 -0.5428  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   8  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0374  0.0000  0.0000  0.0100 -0.0000
  0.0000  0.0127  0.0030  0.0000  0.0026
  0.0000  0.0030  0.0179 -0.0000  0.0035
  0.0100  0.0000 -0.0000  0.0284 -0.0000
 -0.0000  0.0026  0.0035 -0.0000  0.0131

spin component  2

  0.0374  0.0000  0.0000  0.0100 -0.0000
  0.0000  0.0127  0.0030  0.0000  0.0026
  0.0000  0.0030  0.0179 -0.0000  0.0035
  0.0100  0.0000 -0.0000  0.0284 -0.0000
 -0.0000  0.0026  0.0035 -0.0000  0.0131

 occupancies and eigenvectors

  o =  0.0103  v = -0.0000 -0.7035 -0.0435  0.0000  0.7094 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0103  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7035 -0.0435  0.0000  0.7094     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0120  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5800  0.6121 -0.0000 -0.5375      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0120  v =  0.0000 -0.5800  0.6121 -0.0000 -0.5375  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0215  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4108 -0.7896 -0.0000 -0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0215  v =  0.0000 -0.4108 -0.7896 -0.0000 -0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0219  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5428 -0.0000  0.0000  0.8399 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0219  v = -0.5428 -0.0000  0.0000  0.8399 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0438  v = -0.8399  0.0000 -0.0000 -0.5428  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0438  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399  0.0000 -0.0000 -0.5428  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
     EDDAV:  cpu time      3.1474: real time      3.1464
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1243: real time      0.1243
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.3160: real time      3.3149

 eigenvalue-minimisations  :  5094
 total energy-change (2. order) : 0.2682055E+00  (-0.6005643E-01)
 number of electron     136.0000043 magnetization 
 augmentation part       34.2198739 magnetization 

 Broyden mixing:
  rms(total) = 0.30604E+00    rms(broyden)= 0.30603E+00
  rms(prec ) = 0.51691E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1443
  2.5316  1.0249  1.0249  0.4092  0.7307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4231.30286616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       312.64149965
  PAW double counting   =      8146.55560542    -8324.19315018
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1723.83234364
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.49519059 eV

  energy without entropy =     -130.49519059  energy(sigma->0) =     -130.49519059


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




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


    POTLOK:  cpu time      0.0378: real time      0.0380
    SETDIJ:  cpu time      0.0050: real time      0.0050
atom =   5  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2602 -0.0000 -0.0000 -0.0526 -0.0000
 -0.0000  0.2805  0.0572 -0.0000 -0.0208
 -0.0000  0.0572  0.3245  0.0000  0.0226
 -0.0526 -0.0000  0.0000  0.3076  0.0000
 -0.0000 -0.0208  0.0226  0.0000  0.3470

spin component  2

  0.2602 -0.0000 -0.0000 -0.0526 -0.0000
 -0.0000  0.2805  0.0572 -0.0000 -0.0208
 -0.0000  0.0572  0.3245  0.0000  0.0226
 -0.0526 -0.0000  0.0000  0.3076  0.0000
 -0.0000 -0.0208  0.0226  0.0000  0.3470

 occupancies and eigenvectors

  o =  0.2262  v = -0.8399  0.0000 -0.0000 -0.5428 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2262  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399  0.0000 -0.0000 -0.5428 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2333  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7894  0.5582 -0.0000 -0.2554      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2333  v =  0.0000 -0.7894  0.5582 -0.0000 -0.2554  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3416  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5428  0.0000 -0.0000 -0.8399 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3416  v =  0.5428  0.0000 -0.0000 -0.8399 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3514  v = -0.0000 -0.4562 -0.2549  0.0000  0.8526 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3514  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.4562 -0.2549  0.0000  0.8526     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3674  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3674  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   6  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2602 -0.0000 -0.0000 -0.0526 -0.0000
 -0.0000  0.2805  0.0572  0.0000 -0.0208
 -0.0000  0.0572  0.3245 -0.0000  0.0226
 -0.0526  0.0000 -0.0000  0.3076 -0.0000
 -0.0000 -0.0208  0.0226 -0.0000  0.3470

spin component  2

  0.2602 -0.0000 -0.0000 -0.0526 -0.0000
 -0.0000  0.2805  0.0572  0.0000 -0.0208
 -0.0000  0.0572  0.3245 -0.0000  0.0226
 -0.0526  0.0000 -0.0000  0.3076 -0.0000
 -0.0000 -0.0208  0.0226 -0.0000  0.3470

 occupancies and eigenvectors

  o =  0.2262  v =  0.8399  0.0000 -0.0000  0.5428  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2262  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.8399  0.0000 -0.0000  0.5428  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.2333  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7894  0.5582  0.0000 -0.2554      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2333  v =  0.0000 -0.7894  0.5582  0.0000 -0.2554  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3416  v =  0.5428 -0.0000 -0.0000 -0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3416  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5428 -0.0000 -0.0000 -0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3514  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.4562  0.2549 -0.0000 -0.8526     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3514  v =  0.0000  0.4562  0.2549 -0.0000 -0.8526 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3674  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3674  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
atom =   7  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0384  0.0000  0.0000  0.0103 -0.0000
  0.0000  0.0131  0.0031  0.0000  0.0027
  0.0000  0.0031  0.0183  0.0000  0.0035
  0.0103  0.0000  0.0000  0.0291 -0.0000
 -0.0000  0.0027  0.0035 -0.0000  0.0134

spin component  2

  0.0384  0.0000  0.0000  0.0103 -0.0000
  0.0000  0.0131  0.0031  0.0000  0.0027
  0.0000  0.0031  0.0183  0.0000  0.0035
  0.0103  0.0000  0.0000  0.0291 -0.0000
 -0.0000  0.0027  0.0035 -0.0000  0.0134

 occupancies and eigenvectors

  o =  0.0106  v =  0.0000 -0.7029 -0.0441  0.0000  0.7099  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0106  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7029 -0.0441  0.0000  0.7099      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0123  v =  0.0000 -0.5806  0.6121 -0.0000 -0.5369  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0123  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5806  0.6121 -0.0000 -0.5369      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0220  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.4108 -0.7896  0.0000 -0.4559     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0220  v = -0.0000 -0.4108 -0.7896  0.0000 -0.4559 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0225  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5428 -0.0000  0.0000  0.8399 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0225  v = -0.5428 -0.0000  0.0000  0.8399 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0450  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399  0.0000 -0.0000 -0.5428  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0450  v = -0.8399  0.0000 -0.0000 -0.5428  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   8  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0384  0.0000  0.0000  0.0103 -0.0000
  0.0000  0.0131  0.0031  0.0000  0.0027
  0.0000  0.0031  0.0183  0.0000  0.0035
  0.0103  0.0000  0.0000  0.0291 -0.0000
 -0.0000  0.0027  0.0035 -0.0000  0.0134

spin component  2

  0.0384  0.0000  0.0000  0.0103 -0.0000
  0.0000  0.0131  0.0031  0.0000  0.0027
  0.0000  0.0031  0.0183  0.0000  0.0035
  0.0103  0.0000  0.0000  0.0291 -0.0000
 -0.0000  0.0027  0.0035 -0.0000  0.0134

 occupancies and eigenvectors

  o =  0.0106  v =  0.0000 -0.7029 -0.0441  0.0000  0.7099  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0106  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7029 -0.0441  0.0000  0.7099      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0123  v =  0.0000 -0.5806  0.6121 -0.0000 -0.5369  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0123  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5806  0.6121 -0.0000 -0.5369      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0220  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.4108 -0.7896  0.0000 -0.4559     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0220  v = -0.0000 -0.4108 -0.7896  0.0000 -0.4559 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0225  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5428 -0.0000  0.0000  0.8399 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0225  v = -0.5428 -0.0000  0.0000  0.8399 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0450  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399  0.0000 -0.0000 -0.5428  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0450  v = -0.8399  0.0000 -0.0000 -0.5428  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
     EDDAV:  cpu time      3.4294: real time      3.4283
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1337: real time      0.1336
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.6074: real time      3.6064

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) : 0.8801493E-01  (-0.2245018E-01)
 number of electron     136.0000042 magnetization 
 augmentation part       34.1172443 magnetization 

 Broyden mixing:
  rms(total) = 0.49682E-01    rms(broyden)= 0.49524E-01
  rms(prec ) = 0.81633E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1222
  2.5405  1.0997  1.0997  0.4097  0.8304  0.7534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4231.20208628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       312.46620431
  PAW double counting   =      8152.40797645    -8329.67108635
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1724.04424811
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.40717566 eV

  energy without entropy =     -130.40717566  energy(sigma->0) =     -130.40717566


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




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


    POTLOK:  cpu time      0.0379: real time      0.0379
    SETDIJ:  cpu time      0.0050: real time      0.0050
atom =   5  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2596 -0.0000 -0.0000 -0.0536  0.0000
 -0.0000  0.2803  0.0585 -0.0000 -0.0213
 -0.0000  0.0585  0.3253  0.0000  0.0231
 -0.0536 -0.0000  0.0000  0.3079 -0.0000
  0.0000 -0.0213  0.0231 -0.0000  0.3482

spin component  2

  0.2596 -0.0000 -0.0000 -0.0536  0.0000
 -0.0000  0.2803  0.0585 -0.0000 -0.0213
 -0.0000  0.0585  0.3253  0.0000  0.0231
 -0.0536 -0.0000  0.0000  0.3079 -0.0000
  0.0000 -0.0213  0.0231 -0.0000  0.3482

 occupancies and eigenvectors

  o =  0.2249  v = -0.8399  0.0000 -0.0000 -0.5428  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2249  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399  0.0000 -0.0000 -0.5428  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2320  v =  0.0000 -0.7893  0.5583 -0.0000 -0.2556  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2320  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7893  0.5583 -0.0000 -0.2556      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3426  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5428  0.0000 -0.0000 -0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3426  v =  0.5428  0.0000 -0.0000 -0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3527  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.4563 -0.2548  0.0000  0.8526     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3527  v = -0.0000 -0.4563 -0.2548  0.0000  0.8526 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3690  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3690  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   6  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2596 -0.0000 -0.0000 -0.0536  0.0000
 -0.0000  0.2803  0.0585  0.0000 -0.0213
 -0.0000  0.0585  0.3253  0.0000  0.0231
 -0.0536  0.0000  0.0000  0.3079 -0.0000
  0.0000 -0.0213  0.0231 -0.0000  0.3482

spin component  2

  0.2596 -0.0000 -0.0000 -0.0536  0.0000
 -0.0000  0.2803  0.0585  0.0000 -0.0213
 -0.0000  0.0585  0.3253  0.0000  0.0231
 -0.0536  0.0000  0.0000  0.3079 -0.0000
  0.0000 -0.0213  0.0231 -0.0000  0.3482

 occupancies and eigenvectors

  o =  0.2249  v =  0.8399  0.0000 -0.0000  0.5428  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2249  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.8399  0.0000 -0.0000  0.5428  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.2320  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7893  0.5583  0.0000 -0.2556      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2320  v =  0.0000 -0.7893  0.5583  0.0000 -0.2556  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3426  v =  0.5428 -0.0000 -0.0000 -0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3426  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5428 -0.0000 -0.0000 -0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3527  v =  0.0000  0.4563  0.2548 -0.0000 -0.8526 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3527  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.4563  0.2548 -0.0000 -0.8526     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3690  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3690  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
atom =   7  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0385  0.0000  0.0000  0.0103  0.0000
  0.0000  0.0131  0.0030  0.0000  0.0027
  0.0000  0.0030  0.0184  0.0000  0.0035
  0.0103  0.0000  0.0000  0.0292 -0.0000
  0.0000  0.0027  0.0035 -0.0000  0.0135

spin component  2

  0.0385  0.0000  0.0000  0.0103  0.0000
  0.0000  0.0131  0.0030  0.0000  0.0027
  0.0000  0.0030  0.0184  0.0000  0.0035
  0.0103  0.0000  0.0000  0.0292 -0.0000
  0.0000  0.0027  0.0035 -0.0000  0.0135

 occupancies and eigenvectors

  o =  0.0106  v =  0.0000 -0.7016 -0.0455 -0.0000  0.7111 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0106  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000 -0.7016 -0.0455 -0.0000  0.7111     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0124  v =  0.0000 -0.5822  0.6120 -0.0000 -0.5353  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0124  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5822  0.6120 -0.0000 -0.5353      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0220  v =  0.0000 -0.4108 -0.7896 -0.0000 -0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0220  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4108 -0.7896 -0.0000 -0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0225  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5428 -0.0000  0.0000  0.8399  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0225  v = -0.5428 -0.0000  0.0000  0.8399  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0451  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399  0.0000 -0.0000 -0.5428 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0451  v = -0.8399  0.0000 -0.0000 -0.5428 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   8  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0385  0.0000  0.0000  0.0103  0.0000
  0.0000  0.0131  0.0030  0.0000  0.0027
  0.0000  0.0030  0.0184  0.0000  0.0035
  0.0103  0.0000  0.0000  0.0292 -0.0000
  0.0000  0.0027  0.0035 -0.0000  0.0135

spin component  2

  0.0385  0.0000  0.0000  0.0103  0.0000
  0.0000  0.0131  0.0030  0.0000  0.0027
  0.0000  0.0030  0.0184  0.0000  0.0035
  0.0103  0.0000  0.0000  0.0292 -0.0000
  0.0000  0.0027  0.0035 -0.0000  0.0135

 occupancies and eigenvectors

  o =  0.0106  v = -0.0000 -0.7016 -0.0455 -0.0000  0.7111 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0106  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7016 -0.0455 -0.0000  0.7111     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0124  v =  0.0000 -0.5822  0.6120 -0.0000 -0.5353  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0124  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5822  0.6120 -0.0000 -0.5353      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0220  v =  0.0000 -0.4108 -0.7896  0.0000 -0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0220  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4108 -0.7896  0.0000 -0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0225  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5428 -0.0000  0.0000  0.8399  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0225  v = -0.5428 -0.0000  0.0000  0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0451  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399  0.0000 -0.0000 -0.5428 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0451  v = -0.8399  0.0000 -0.0000 -0.5428 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
     EDDAV:  cpu time      2.9216: real time      2.9211
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.1231: real time      0.1231
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0891: real time      3.0885

 eigenvalue-minimisations  :  4596
 total energy-change (2. order) :-0.1144628E-02  (-0.1283194E-02)
 number of electron     136.0000042 magnetization 
 augmentation part       34.1140035 magnetization 

 Broyden mixing:
  rms(total) = 0.45389E-01    rms(broyden)= 0.45386E-01
  rms(prec ) = 0.77097E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2688
  2.6051  2.2425  0.4096  0.7156  0.9787  0.9787  0.9513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4233.30914684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       312.58434367
  PAW double counting   =      8153.90088935    -8331.15552238
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1722.06494840
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.40832028 eV

  energy without entropy =     -130.40832028  energy(sigma->0) =     -130.40832028


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




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


    POTLOK:  cpu time      0.0377: real time      0.0377
    SETDIJ:  cpu time      0.0052: real time      0.0052
atom =   5  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2591  0.0000 -0.0000 -0.0552 -0.0000
  0.0000  0.2804  0.0604 -0.0000 -0.0220
 -0.0000  0.0604  0.3269 -0.0000  0.0239
 -0.0552 -0.0000 -0.0000  0.3088 -0.0000
 -0.0000 -0.0220  0.0239 -0.0000  0.3506

spin component  2

  0.2591  0.0000 -0.0000 -0.0552 -0.0000
  0.0000  0.2804  0.0604 -0.0000 -0.0220
 -0.0000  0.0604  0.3269 -0.0000  0.0239
 -0.0552 -0.0000 -0.0000  0.3088 -0.0000
 -0.0000 -0.0220  0.0239 -0.0000  0.3506

 occupancies and eigenvectors

  o =  0.2234  v =  0.8399 -0.0000  0.0000  0.5428 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2234  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.8399 -0.0000  0.0000  0.5428 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2305  v = -0.0000 -0.7893  0.5583 -0.0000 -0.2557  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2305  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.7893  0.5583 -0.0000 -0.2557      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3445  v = -0.5428 -0.0000 -0.0000  0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3445  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5428 -0.0000 -0.0000  0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3552  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4564 -0.2548 -0.0000  0.8525      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3552  v =  0.0000 -0.4564 -0.2548 -0.0000  0.8525  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3721  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000  0.4108  0.7896  0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3721  v = -0.0000  0.4108  0.7896  0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   6  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2591  0.0000 -0.0000 -0.0552  0.0000
  0.0000  0.2804  0.0604 -0.0000 -0.0220
 -0.0000  0.0604  0.3269 -0.0000  0.0239
 -0.0552 -0.0000 -0.0000  0.3088 -0.0000
  0.0000 -0.0220  0.0239 -0.0000  0.3506

spin component  2

  0.2591  0.0000 -0.0000 -0.0552  0.0000
  0.0000  0.2804  0.0604 -0.0000 -0.0220
 -0.0000  0.0604  0.3269 -0.0000  0.0239
 -0.0552 -0.0000 -0.0000  0.3088 -0.0000
  0.0000 -0.0220  0.0239 -0.0000  0.3506

 occupancies and eigenvectors

  o =  0.2234  v =  0.8399 -0.0000  0.0000  0.5428 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2234  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.8399 -0.0000  0.0000  0.5428 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2305  v = -0.0000 -0.7893  0.5583 -0.0000 -0.2557  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2305  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.7893  0.5583 -0.0000 -0.2557      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3445  v = -0.5428 -0.0000 -0.0000  0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3445  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5428 -0.0000 -0.0000  0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3552  v =  0.0000 -0.4564 -0.2548 -0.0000  0.8525  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3552  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4564 -0.2548 -0.0000  0.8525      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3721  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000  0.4108  0.7896  0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3721  v = -0.0000  0.4108  0.7896  0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   7  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0384 -0.0000  0.0000  0.0103  0.0000
 -0.0000  0.0131  0.0030 -0.0000  0.0027
  0.0000  0.0030  0.0183  0.0000  0.0035
  0.0103 -0.0000  0.0000  0.0292  0.0000
  0.0000  0.0027  0.0035  0.0000  0.0135

spin component  2

  0.0384 -0.0000  0.0000  0.0103  0.0000
 -0.0000  0.0131  0.0030 -0.0000  0.0027
  0.0000  0.0030  0.0183  0.0000  0.0035
  0.0103 -0.0000  0.0000  0.0292  0.0000
  0.0000  0.0027  0.0035  0.0000  0.0135

 occupancies and eigenvectors

  o =  0.0106  v = -0.0000  0.7007  0.0464  0.0000 -0.7119 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0106  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.7007  0.0464  0.0000 -0.7119     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0124  v = -0.0000  0.5833 -0.6119  0.0000  0.5342  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0124  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000  0.5833 -0.6119  0.0000  0.5342      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0219  v = -0.0000  0.4108  0.7896  0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0219  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000  0.4108  0.7896  0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0225  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5428  0.0000 -0.0000 -0.8399 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0225  v =  0.5428  0.0000 -0.0000 -0.8399 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0451  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399  0.0000 -0.0000 -0.5428 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0451  v = -0.8399  0.0000 -0.0000 -0.5428 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
atom =   8  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0384 -0.0000  0.0000  0.0103  0.0000
 -0.0000  0.0131  0.0030 -0.0000  0.0027
  0.0000  0.0030  0.0183  0.0000  0.0035
  0.0103 -0.0000  0.0000  0.0292 -0.0000
  0.0000  0.0027  0.0035 -0.0000  0.0135

spin component  2

  0.0384 -0.0000  0.0000  0.0103  0.0000
 -0.0000  0.0131  0.0030 -0.0000  0.0027
  0.0000  0.0030  0.0183  0.0000  0.0035
  0.0103 -0.0000  0.0000  0.0292 -0.0000
  0.0000  0.0027  0.0035 -0.0000  0.0135

 occupancies and eigenvectors

  o =  0.0106  v = -0.0000 -0.7007 -0.0464 -0.0000  0.7119 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0106  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7007 -0.0464 -0.0000  0.7119     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0124  v =  0.0000  0.5833 -0.6119  0.0000  0.5342  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0124  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.5833 -0.6119  0.0000  0.5342      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0219  v =  0.0000 -0.4108 -0.7896  0.0000 -0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0219  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4108 -0.7896  0.0000 -0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0225  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5428  0.0000 -0.0000 -0.8399 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0225  v =  0.5428  0.0000 -0.0000 -0.8399 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0451  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399 -0.0000 -0.0000 -0.5428 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0451  v = -0.8399 -0.0000 -0.0000 -0.5428 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
     EDDAV:  cpu time      3.1518: real time      3.1508
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1224: real time      0.1224
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.3187: real time      3.3177

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) : 0.1045371E-02  (-0.8169306E-03)
 number of electron     136.0000042 magnetization 
 augmentation part       34.0760021 magnetization 

 Broyden mixing:
  rms(total) = 0.15250E-01    rms(broyden)= 0.15240E-01
  rms(prec ) = 0.26176E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2663
  2.5939  2.3423  0.4096  1.0820  1.0820  0.7284  0.9462  0.9462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4235.63405132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       312.66820202
  PAW double counting   =      8152.52889330    -8329.64199031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1719.96439291
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.40727491 eV

  energy without entropy =     -130.40727491  energy(sigma->0) =     -130.40727491


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




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


    POTLOK:  cpu time      0.0378: real time      0.0378
    SETDIJ:  cpu time      0.0051: real time      0.0051
atom =   5  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2586  0.0000 -0.0000 -0.0555  0.0000
  0.0000  0.2800  0.0608  0.0000 -0.0221
 -0.0000  0.0608  0.3268  0.0000  0.0240
 -0.0555  0.0000  0.0000  0.3087 -0.0000
  0.0000 -0.0221  0.0240 -0.0000  0.3507

spin component  2

  0.2586  0.0000 -0.0000 -0.0555  0.0000
  0.0000  0.2800  0.0608  0.0000 -0.0221
 -0.0000  0.0608  0.3268  0.0000  0.0240
 -0.0555  0.0000  0.0000  0.3087 -0.0000
  0.0000 -0.0221  0.0240 -0.0000  0.3507

 occupancies and eigenvectors

  o =  0.2228  v = -0.8399 -0.0000 -0.0000 -0.5428  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.2228  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399 -0.0000 -0.0000 -0.5428  0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2299  v = -0.0000 -0.7894  0.5582 -0.0000 -0.2554 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2299  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7894  0.5582 -0.0000 -0.2554     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3446  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5428  0.0000  0.0000  0.8399 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3446  v = -0.5428  0.0000  0.0000  0.8399 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3553  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4561  0.2549 -0.0000 -0.8526      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3553  v =  0.0000  0.4561  0.2549 -0.0000 -0.8526  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3723  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3723  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   6  type =  2  l = 2

 onsite density matrix

spin component  1

  0.2586 -0.0000 -0.0000 -0.0555  0.0000
 -0.0000  0.2800  0.0608  0.0000 -0.0221
 -0.0000  0.0608  0.3268  0.0000  0.0240
 -0.0555  0.0000  0.0000  0.3087 -0.0000
  0.0000 -0.0221  0.0240 -0.0000  0.3507

spin component  2

  0.2586 -0.0000 -0.0000 -0.0555  0.0000
 -0.0000  0.2800  0.0608  0.0000 -0.0221
 -0.0000  0.0608  0.3268  0.0000  0.0240
 -0.0555  0.0000  0.0000  0.3087 -0.0000
  0.0000 -0.0221  0.0240 -0.0000  0.3507

 occupancies and eigenvectors

  o =  0.2228  v = -0.8399  0.0000 -0.0000 -0.5428  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2228  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8399  0.0000 -0.0000 -0.5428  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2299  v =  0.0000 -0.7894  0.5582 -0.0000 -0.2554  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2299  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7894  0.5582 -0.0000 -0.2554      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3446  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5428  0.0000 -0.0000 -0.8399  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3446  v =  0.5428  0.0000 -0.0000 -0.8399  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3553  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.4561 -0.2549  0.0000  0.8526     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3553  v = -0.0000 -0.4561 -0.2549  0.0000  0.8526 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.3723  v =  0.0000  0.4108  0.7896 -0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3723  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4108  0.7896 -0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =   7  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0384 -0.0000  0.0000  0.0103  0.0000
 -0.0000  0.0131  0.0030 -0.0000  0.0027
  0.0000  0.0030  0.0183  0.0000  0.0035
  0.0103 -0.0000  0.0000  0.0291 -0.0000
  0.0000  0.0027  0.0035 -0.0000  0.0134

spin component  2

  0.0384 -0.0000  0.0000  0.0103  0.0000
 -0.0000  0.0131  0.0030 -0.0000  0.0027
  0.0000  0.0030  0.0183  0.0000  0.0035
  0.0103 -0.0000  0.0000  0.0291 -0.0000
  0.0000  0.0027  0.0035 -0.0000  0.0134

 occupancies and eigenvectors

  o =  0.0106  v = -0.0000  0.7008  0.0464  0.0000 -0.7119 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0106  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000  0.7008  0.0464  0.0000 -0.7119     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0124  v = -0.0000  0.5832 -0.6119  0.0000  0.5342  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0124  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000  0.5832 -0.6119  0.0000  0.5342      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0219  v = -0.0000  0.4108  0.7896  0.0000  0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0219  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000  0.4108  0.7896  0.0000  0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0225  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5428  0.0000 -0.0000 -0.8399 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0225  v =  0.5428  0.0000 -0.0000 -0.8399 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0450  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399  0.0000 -0.0000 -0.5428 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0450  v = -0.8399  0.0000 -0.0000 -0.5428 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
atom =   8  type =  3  l = 2

 onsite density matrix

spin component  1

  0.0384 -0.0000  0.0000  0.0103  0.0000
 -0.0000  0.0131  0.0030 -0.0000  0.0027
  0.0000  0.0030  0.0183  0.0000  0.0035
  0.0103 -0.0000  0.0000  0.0291  0.0000
  0.0000  0.0027  0.0035  0.0000  0.0134

spin component  2

  0.0384 -0.0000  0.0000  0.0103  0.0000
 -0.0000  0.0131  0.0030 -0.0000  0.0027
  0.0000  0.0030  0.0183  0.0000  0.0035
  0.0103 -0.0000  0.0000  0.0291  0.0000
  0.0000  0.0027  0.0035  0.0000  0.0134

 occupancies and eigenvectors

  o =  0.0106  v = -0.0000 -0.7008 -0.0464  0.0000  0.7119 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0106  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7008 -0.0464  0.0000  0.7119     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0124  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.5832 -0.6119 -0.0000  0.5342      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0124  v =  0.0000  0.5832 -0.6119 -0.0000  0.5342  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0219  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.4108 -0.7896  0.0000 -0.4559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0219  v = -0.0000 -0.4108 -0.7896  0.0000 -0.4559  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0225  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5428 -0.0000 -0.0000 -0.8399 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0225  v =  0.5428 -0.0000 -0.0000 -0.8399 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0450  v = -0.8399 -0.0000 -0.0000 -0.5428 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
  o =  0.0450  v = -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8399 -0.0000 -0.0000 -0.5428 -0.0000     -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
     EDDAV:  cpu time      2.2822: real time      2.2815
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.3254: real time      2.3247

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.2396768E-03  (-0.8741005E-04)
 number of electron     136.0000042 magnetization 
 augmentation part       34.0760021 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       350.81736993
  Ewald energy   TEWEN  =     -7020.04646784
  -Hartree energ DENC   =     -4235.12336777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       312.64438205
  PAW double counting   =      8150.50992814    -8327.65075899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1720.42328298
  atomic energy  EATOM  =     12358.86516222
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.40703524 eV

  energy without entropy =     -130.40703524  energy(sigma->0) =     -130.40703524


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




 average (electrostatic) potential at core
  the test charge radii are     0.8294  0.9339  1.4024  0.7215
  (the norm of the test charge is              1.0000)
       1 -63.6722       2 -63.6717       3 -63.6720       4 -63.6720       5 -51.2584
       6 -51.2587       7 -64.3346       8 -64.3341       9 -71.6235      10 -71.6234
      11 -71.6234      12 -71.6237      13 -71.5427      14 -71.5425      15 -71.5427
      16 -71.5424      17 -71.6116      18 -71.6118      19 -71.6118      20 -71.6116



 E-fermi :   1.9519     XC(G=0):  -9.7939     alpha+bet : -9.8999


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.4630      2.00000
      2     -37.4614      2.00000
      3     -37.4586      2.00000
      4     -37.4571      2.00000
      5     -37.4093      2.00000
      6     -37.4062      2.00000
      7     -37.4060      2.00000
      8     -37.4051      2.00000
      9     -37.4041      2.00000
     10     -37.4021      2.00000
     11     -37.3919      2.00000
     12     -37.3900      2.00000
     13     -36.3570      2.00000
     14     -36.3565      2.00000
     15     -36.2981      2.00000
     16     -36.2979      2.00000
     17     -36.2777      2.00000
     18     -36.2774      2.00000
     19     -15.7742      2.00000
     20     -14.7471      2.00000
     21     -14.6806      2.00000
     22     -14.5088      2.00000
     23     -14.4331      2.00000
     24     -14.1198      2.00000
     25     -14.0689      2.00000
     26     -14.0620      2.00000
     27     -14.0257      2.00000
     28     -13.9293      2.00000
     29     -13.9009      2.00000
     30     -13.8554      2.00000
     31      -7.8547      2.00000
     32      -6.2489      2.00000
     33      -2.4615      2.00000
     34      -2.4046      2.00000
     35      -1.8370      2.00000
     36      -1.7110      2.00000
     37      -1.5550      2.00000
     38      -1.3805      2.00000
     39      -1.3337      2.00000
     40      -1.2635      2.00000
     41      -1.2176      2.00000
     42      -1.0840      2.00000
     43      -1.0610      2.00000
     44      -1.0440      2.00000
     45      -0.9716      2.00000
     46      -0.9308      2.00000
     47      -0.6485      2.00000
     48      -0.6358      2.00000
     49      -0.5425      2.00000
     50      -0.4217      2.00000
     51      -0.2877      2.00000
     52      -0.0125      2.00000
     53       0.1174      2.00000
     54       0.1996      2.00000
     55       0.3319      2.00000
     56       0.4530      2.00000
     57       0.7089      2.00000
     58       0.8277      2.00000
     59       0.9998      2.00000
     60       1.1307      2.00000
     61       1.2044      2.00000
     62       1.2585      2.00000
     63       1.3395      2.00000
     64       1.4208      2.00000
     65       1.4563      2.00000
     66       1.4983      2.00000
     67       1.5019      2.00000
     68       1.8615      2.00000
     69       5.3303      0.00000
     70       5.6041      0.00000
     71       5.6315      0.00000
     72       5.6859      0.00000
     73       5.7715      0.00000
     74       6.1998      0.00000
     75       6.3335      0.00000
     76       6.4519      0.00000
     77       6.6895      0.00000
     78       6.7351      0.00000
     79       6.7690      0.00000
     80       6.8183      0.00000
     81       6.9122      0.00000
     82       7.0797      0.00000
     83       7.6672      0.00000
     84       8.0107      0.00000
     85       8.0380      0.00000
     86      10.0517      0.00000
     87      10.4948      0.00000
     88      10.6424      0.00000
     89      11.7094      0.00000
     90      11.8544      0.00000
     91      12.2499      0.00000
     92      12.4889      0.00000
     93      12.7970      0.00000
     94      13.0390      0.00000
     95      13.0568      0.00000
     96      13.1369      0.00000
     97      13.2522      0.00000
     98      13.4591      0.00000
     99      14.1019      0.00000
    100      14.1697      0.00000
    101      14.4876      0.00000
    102      14.6988      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.4628      2.00000
      2     -37.4616      2.00000
      3     -37.4584      2.00000
      4     -37.4573      2.00000
      5     -37.4088      2.00000
      6     -37.4068      2.00000
      7     -37.4055      2.00000
      8     -37.4048      2.00000
      9     -37.4042      2.00000
     10     -37.4027      2.00000
     11     -37.3915      2.00000
     12     -37.3902      2.00000
     13     -36.3570      2.00000
     14     -36.3565      2.00000
     15     -36.2981      2.00000
     16     -36.2978      2.00000
     17     -36.2777      2.00000
     18     -36.2775      2.00000
     19     -15.6135      2.00000
     20     -14.6814      2.00000
     21     -14.6643      2.00000
     22     -14.5787      2.00000
     23     -14.4384      2.00000
     24     -14.2089      2.00000
     25     -14.1394      2.00000
     26     -14.0666      2.00000
     27     -13.9991      2.00000
     28     -13.9777      2.00000
     29     -13.9676      2.00000
     30     -13.8857      2.00000
     31      -7.5447      2.00000
     32      -6.4106      2.00000
     33      -2.1850      2.00000
     34      -2.1388      2.00000
     35      -1.9643      2.00000
     36      -1.8181      2.00000
     37      -1.7141      2.00000
     38      -1.5618      2.00000
     39      -1.5363      2.00000
     40      -1.4526      2.00000
     41      -1.2814      2.00000
     42      -1.0419      2.00000
     43      -1.0035      2.00000
     44      -0.9321      2.00000
     45      -0.8420      2.00000
     46      -0.7253      2.00000
     47      -0.5753      2.00000
     48      -0.4135      2.00000
     49      -0.3086      2.00000
     50      -0.2754      2.00000
     51       0.0702      2.00000
     52       0.0905      2.00000
     53       0.1316      2.00000
     54       0.2726      2.00000
     55       0.2876      2.00000
     56       0.4589      2.00000
     57       0.5303      2.00000
     58       0.5625      2.00000
     59       0.8371      2.00000
     60       0.9403      2.00000
     61       1.0095      2.00000
     62       1.0977      2.00000
     63       1.1631      2.00000
     64       1.1861      2.00000
     65       1.3462      2.00000
     66       1.4530      2.00000
     67       1.5449      2.00000
     68       1.5873      2.00000
     69       5.5036      0.00000
     70       5.5786      0.00000
     71       5.6817      0.00000
     72       5.7180      0.00000
     73       6.1978      0.00000
     74       6.2082      0.00000
     75       6.4340      0.00000
     76       6.4842      0.00000
     77       6.5673      0.00000
     78       6.5815      0.00000
     79       6.7015      0.00000
     80       6.8344      0.00000
     81       6.8970      0.00000
     82       7.0658      0.00000
     83       7.1855      0.00000
     84       7.8874      0.00000
     85       9.0434      0.00000
     86      10.3440      0.00000
     87      11.0097      0.00000
     88      11.0584      0.00000
     89      11.5757      0.00000
     90      11.8224      0.00000
     91      12.0340      0.00000
     92      12.0610      0.00000
     93      12.3022      0.00000
     94      12.7484      0.00000
     95      12.7979      0.00000
     96      13.0445      0.00000
     97      13.6422      0.00000
     98      13.9771      0.00000
     99      14.0243      0.00000
    100      14.4575      0.00000
    101      14.5630      0.00000
    102      14.7217      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.4623      2.00000
      2     -37.4621      2.00000
      3     -37.4579      2.00000
      4     -37.4577      2.00000
      5     -37.4078      2.00000
      6     -37.4077      2.00000
      7     -37.4046      2.00000
      8     -37.4045      2.00000
      9     -37.4043      2.00000
     10     -37.4041      2.00000
     11     -37.3909      2.00000
     12     -37.3907      2.00000
     13     -36.3569      2.00000
     14     -36.3566      2.00000
     15     -36.2981      2.00000
     16     -36.2978      2.00000
     17     -36.2778      2.00000
     18     -36.2776      2.00000
     19     -15.1866      2.00000
     20     -15.1864      2.00000
     21     -14.4525      2.00000
     22     -14.4524      2.00000
     23     -14.3202      2.00000
     24     -14.3200      2.00000
     25     -14.2719      2.00000
     26     -14.2718      2.00000
     27     -13.9785      2.00000
     28     -13.9784      2.00000
     29     -13.9573      2.00000
     30     -13.9571      2.00000
     31      -6.9068      2.00000
     32      -6.9066      2.00000
     33      -2.0866      2.00000
     34      -2.0866      2.00000
     35      -1.8659      2.00000
     36      -1.8659      2.00000
     37      -1.8012      2.00000
     38      -1.8011      2.00000
     39      -1.1284      2.00000
     40      -1.1284      2.00000
     41      -1.0844      2.00000
     42      -1.0844      2.00000
     43      -0.9797      2.00000
     44      -0.9797      2.00000
     45      -0.8570      2.00000
     46      -0.8569      2.00000
     47      -0.3824      2.00000
     48      -0.3824      2.00000
     49      -0.2223      2.00000
     50      -0.2222      2.00000
     51      -0.1788      2.00000
     52      -0.1787      2.00000
     53       0.1191      2.00000
     54       0.1192      2.00000
     55       0.3936      2.00000
     56       0.3937      2.00000
     57       0.7239      2.00000
     58       0.7239      2.00000
     59       0.8359      2.00000
     60       0.8360      2.00000
     61       0.8699      2.00000
     62       0.8701      2.00000
     63       1.0412      2.00000
     64       1.0413      2.00000
     65       1.2281      2.00000
     66       1.2283      2.00000
     67       1.4849      2.00000
     68       1.4850      2.00000
     69       5.5836      0.00000
     70       5.5838      0.00000
     71       5.6389      0.00000
     72       5.6390      0.00000
     73       6.1231      0.00000
     74       6.1231      0.00000
     75       6.5989      0.00000
     76       6.5990      0.00000
     77       6.7057      0.00000
     78       6.7059      0.00000
     79       6.7751      0.00000
     80       6.7752      0.00000
     81       7.1298      0.00000
     82       7.1299      0.00000
     83       7.2758      0.00000
     84       7.2760      0.00000
     85      10.1236      0.00000
     86      10.1238      0.00000
     87      11.3220      0.00000
     88      11.3221      0.00000
     89      11.8755      0.00000
     90      11.8756      0.00000
     91      11.9018      0.00000
     92      11.9018      0.00000
     93      12.3813      0.00000
     94      12.3814      0.00000
     95      12.6618      0.00000
     96      12.6618      0.00000
     97      13.9000      0.00000
     98      13.9001      0.00000
     99      14.4355      0.00000
    100      14.4356      0.00000
    101      14.7056      0.00000
    102      14.7075      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -37.4630      2.00000
      2     -37.4614      2.00000
      3     -37.4586      2.00000
      4     -37.4570      2.00000
      5     -37.4093      2.00000
      6     -37.4062      2.00000
      7     -37.4060      2.00000
      8     -37.4051      2.00000
      9     -37.4040      2.00000
     10     -37.4021      2.00000
     11     -37.3919      2.00000
     12     -37.3900      2.00000
     13     -36.3570      2.00000
     14     -36.3565      2.00000
     15     -36.2981      2.00000
     16     -36.2979      2.00000
     17     -36.2777      2.00000
     18     -36.2774      2.00000
     19     -15.7577      2.00000
     20     -14.8428      2.00000
     21     -14.5943      2.00000
     22     -14.5385      2.00000
     23     -14.4215      2.00000
     24     -14.1235      2.00000
     25     -14.0915      2.00000
     26     -14.0701      2.00000
     27     -13.9953      2.00000
     28     -13.9294      2.00000
     29     -13.8727      2.00000
     30     -13.8678      2.00000
     31      -7.8477      2.00000
     32      -6.2555      2.00000
     33      -2.4571      2.00000
     34      -2.3506      2.00000
     35      -1.8951      2.00000
     36      -1.7512      2.00000
     37      -1.6177      2.00000
     38      -1.4521      2.00000
     39      -1.4014      2.00000
     40      -1.3417      2.00000
     41      -1.2588      2.00000
     42      -1.0880      2.00000
     43      -1.0507      2.00000
     44      -1.0202      2.00000
     45      -0.8747      2.00000
     46      -0.7703      2.00000
     47      -0.6751      2.00000
     48      -0.5107      2.00000
     49      -0.4951      2.00000
     50      -0.3930      2.00000
     51      -0.1964      2.00000
     52      -0.0845      2.00000
     53       0.1597      2.00000
     54       0.1752      2.00000
     55       0.3540      2.00000
     56       0.5704      2.00000
     57       0.6282      2.00000
     58       0.7026      2.00000
     59       0.9429      2.00000
     60       1.0871      2.00000
     61       1.1246      2.00000
     62       1.2563      2.00000
     63       1.2598      2.00000
     64       1.3941      2.00000
     65       1.5033      2.00000
     66       1.6036      2.00000
     67       1.6236      2.00000
     68       1.8696      2.00000
     69       5.2654      0.00000
     70       5.5310      0.00000
     71       5.6215      0.00000
     72       5.6373      0.00000
     73       5.7313      0.00000
     74       6.2017      0.00000
     75       6.2689      0.00000
     76       6.4700      0.00000
     77       6.6165      0.00000
     78       6.7285      0.00000
     79       6.7452      0.00000
     80       6.7815      0.00000
     81       6.8417      0.00000
     82       7.1006      0.00000
     83       7.6747      0.00000
     84       7.9917      0.00000
     85       8.6482      0.00000
     86      10.0290      0.00000
     87      10.5636      0.00000
     88      10.8614      0.00000
     89      11.6872      0.00000
     90      11.7914      0.00000
     91      12.1250      0.00000
     92      12.3071      0.00000
     93      12.4998      0.00000
     94      12.5572      0.00000
     95      12.9663      0.00000
     96      13.1899      0.00000
     97      13.3231      0.00000
     98      14.0948      0.00000
     99      14.2358      0.00000
    100      14.3029      0.00000
    101      14.3835      0.00000
    102      14.6397      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -37.4628      2.00000
      2     -37.4617      2.00000
      3     -37.4584      2.00000
      4     -37.4573      2.00000
      5     -37.4088      2.00000
      6     -37.4068      2.00000
      7     -37.4055      2.00000
      8     -37.4048      2.00000
      9     -37.4042      2.00000
     10     -37.4027      2.00000
     11     -37.3916      2.00000
     12     -37.3902      2.00000
     13     -36.3569      2.00000
     14     -36.3566      2.00000
     15     -36.2981      2.00000
     16     -36.2978      2.00000
     17     -36.2777      2.00000
     18     -36.2775      2.00000
     19     -15.5974      2.00000
     20     -14.7469      2.00000
     21     -14.6665      2.00000
     22     -14.5117      2.00000
     23     -14.4635      2.00000
     24     -14.2375      2.00000
     25     -14.1509      2.00000
     26     -14.0603      2.00000
     27     -13.9898      2.00000
     28     -13.9596      2.00000
     29     -13.9477      2.00000
     30     -13.8891      2.00000
     31      -7.5392      2.00000
     32      -6.4164      2.00000
     33      -2.1556      2.00000
     34      -2.0730      2.00000
     35      -2.0316      2.00000
     36      -1.9030      2.00000
     37      -1.6285      2.00000
     38      -1.6075      2.00000
     39      -1.5502      2.00000
     40      -1.3990      2.00000
     41      -1.3749      2.00000
     42      -1.0905      2.00000
     43      -1.0791      2.00000
     44      -0.9040      2.00000
     45      -0.6645      2.00000
     46      -0.6176      2.00000
     47      -0.5636      2.00000
     48      -0.4116      2.00000
     49      -0.3476      2.00000
     50      -0.1807      2.00000
     51      -0.1154      2.00000
     52       0.0557      2.00000
     53       0.1938      2.00000
     54       0.2569      2.00000
     55       0.3486      2.00000
     56       0.4455      2.00000
     57       0.4974      2.00000
     58       0.6349      2.00000
     59       0.7099      2.00000
     60       0.8428      2.00000
     61       0.9702      2.00000
     62       1.0681      2.00000
     63       1.1402      2.00000
     64       1.2948      2.00000
     65       1.3834      2.00000
     66       1.4842      2.00000
     67       1.5802      2.00000
     68       1.6144      2.00000
     69       5.5092      0.00000
     70       5.5828      0.00000
     71       5.6236      0.00000
     72       5.7041      0.00000
     73       5.9753      0.00000
     74       6.3621      0.00000
     75       6.4278      0.00000
     76       6.5027      0.00000
     77       6.5290      0.00000
     78       6.5758      0.00000
     79       6.7513      0.00000
     80       6.7976      0.00000
     81       6.9093      0.00000
     82       7.0282      0.00000
     83       7.2028      0.00000
     84       7.9240      0.00000
     85       9.2849      0.00000
     86      10.3951      0.00000
     87      10.8159      0.00000
     88      11.2878      0.00000
     89      11.4420      0.00000
     90      11.7524      0.00000
     91      11.9317      0.00000
     92      12.2737      0.00000
     93      12.3448      0.00000
     94      12.4393      0.00000
     95      12.6935      0.00000
     96      13.0106      0.00000
     97      13.5537      0.00000
     98      14.1010      0.00000
     99      14.1425      0.00000
    100      14.3813      0.00000
    101      14.7477      0.00000
    102      14.7784      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -37.4623      2.00000
      2     -37.4621      2.00000
      3     -37.4579      2.00000
      4     -37.4577      2.00000
      5     -37.4078      2.00000
      6     -37.4077      2.00000
      7     -37.4046      2.00000
      8     -37.4045      2.00000
      9     -37.4043      2.00000
     10     -37.4041      2.00000
     11     -37.3909      2.00000
     12     -37.3907      2.00000
     13     -36.3569      2.00000
     14     -36.3566      2.00000
     15     -36.2981      2.00000
     16     -36.2978      2.00000
     17     -36.2778      2.00000
     18     -36.2775      2.00000
     19     -15.1712      2.00000
     20     -15.1710      2.00000
     21     -14.5042      2.00000
     22     -14.5040      2.00000
     23     -14.3287      2.00000
     24     -14.3285      2.00000
     25     -14.2430      2.00000
     26     -14.2429      2.00000
     27     -13.9748      2.00000
     28     -13.9747      2.00000
     29     -13.9449      2.00000
     30     -13.9447      2.00000
     31      -6.9070      2.00000
     32      -6.9067      2.00000
     33      -2.1001      2.00000
     34      -2.1001      2.00000
     35      -1.8681      2.00000
     36      -1.8681      2.00000
     37      -1.6723      2.00000
     38      -1.6723      2.00000
     39      -1.3842      2.00000
     40      -1.3841      2.00000
     41      -1.0886      2.00000
     42      -1.0886      2.00000
     43      -0.8874      2.00000
     44      -0.8874      2.00000
     45      -0.6430      2.00000
     46      -0.6429      2.00000
     47      -0.4516      2.00000
     48      -0.4516      2.00000
     49      -0.3506      2.00000
     50      -0.3506      2.00000
     51      -0.1245      2.00000
     52      -0.1244      2.00000
     53       0.1312      2.00000
     54       0.1313      2.00000
     55       0.3746      2.00000
     56       0.3746      2.00000
     57       0.5506      2.00000
     58       0.5506      2.00000
     59       0.8111      2.00000
     60       0.8112      2.00000
     61       0.9325      2.00000
     62       0.9326      2.00000
     63       1.1317      2.00000
     64       1.1318      2.00000
     65       1.2838      2.00000
     66       1.2839      2.00000
     67       1.4554      2.00000
     68       1.4554      2.00000
     69       5.5328      0.00000
     70       5.5330      0.00000
     71       5.6987      0.00000
     72       5.6988      0.00000
     73       6.1867      0.00000
     74       6.1867      0.00000
     75       6.5667      0.00000
     76       6.5667      0.00000
     77       6.6856      0.00000
     78       6.6858      0.00000
     79       6.7685      0.00000
     80       6.7687      0.00000
     81       7.1074      0.00000
     82       7.1075      0.00000
     83       7.3057      0.00000
     84       7.3059      0.00000
     85      10.0607      0.00000
     86      10.0609      0.00000
     87      11.2905      0.00000
     88      11.2905      0.00000
     89      11.8467      0.00000
     90      11.8468      0.00000
     91      12.0944      0.00000
     92      12.0944      0.00000
     93      12.2367      0.00000
     94      12.2368      0.00000
     95      12.6779      0.00000
     96      12.6780      0.00000
     97      13.8879      0.00000
     98      13.8880      0.00000
     99      14.3332      0.00000
    100      14.3333      0.00000
    101      14.7792      0.00000
    102      14.7844      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -37.4629      2.00000
      2     -37.4614      2.00000
      3     -37.4586      2.00000
      4     -37.4570      2.00000
      5     -37.4092      2.00000
      6     -37.4062      2.00000
      7     -37.4061      2.00000
      8     -37.4052      2.00000
      9     -37.4040      2.00000
     10     -37.4021      2.00000
     11     -37.3919      2.00000
     12     -37.3900      2.00000
     13     -36.3569      2.00000
     14     -36.3566      2.00000
     15     -36.2981      2.00000
     16     -36.2979      2.00000
     17     -36.2777      2.00000
     18     -36.2774      2.00000
     19     -15.7404      2.00000
     20     -14.8942      2.00000
     21     -14.6053      2.00000
     22     -14.5121      2.00000
     23     -14.4085      2.00000
     24     -14.1326      2.00000
     25     -14.1058      2.00000
     26     -14.0871      2.00000
     27     -13.9296      2.00000
     28     -13.9296      2.00000
     29     -13.9149      2.00000
     30     -13.8449      2.00000
     31      -7.8405      2.00000
     32      -6.2620      2.00000
     33      -2.4672      2.00000
     34      -2.2924      2.00000
     35      -1.8864      2.00000
     36      -1.8299      2.00000
     37      -1.7475      2.00000
     38      -1.4645      2.00000
     39      -1.4406      2.00000
     40      -1.4147      2.00000
     41      -1.2382      2.00000
     42      -1.0561      2.00000
     43      -1.0045      2.00000
     44      -0.9402      2.00000
     45      -0.8563      2.00000
     46      -0.7035      2.00000
     47      -0.5293      2.00000
     48      -0.5048      2.00000
     49      -0.4974      2.00000
     50      -0.3429      2.00000
     51      -0.3328      2.00000
     52      -0.1576      2.00000
     53       0.2260      2.00000
     54       0.2433      2.00000
     55       0.4518      2.00000
     56       0.4653      2.00000
     57       0.6075      2.00000
     58       0.6915      2.00000
     59       0.9165      2.00000
     60       0.9776      2.00000
     61       1.1363      2.00000
     62       1.2739      2.00000
     63       1.2923      2.00000
     64       1.3582      2.00000
     65       1.5138      2.00000
     66       1.6416      2.00000
     67       1.6653      2.00000
     68       1.8835      2.00000
     69       5.1256      0.00000
     70       5.5596      0.00000
     71       5.5636      0.00000
     72       5.6598      0.00000
     73       5.6743      0.00000
     74       6.2072      0.00000
     75       6.2241      0.00000
     76       6.4591      0.00000
     77       6.5814      0.00000
     78       6.6314      0.00000
     79       6.7119      0.00000
     80       6.8039      0.00000
     81       6.8282      0.00000
     82       7.1191      0.00000
     83       7.6822      0.00000
     84       7.9720      0.00000
     85       9.4002      0.00000
     86       9.8115      0.00000
     87      10.7839      0.00000
     88      11.1512      0.00000
     89      11.4142      0.00000
     90      11.7284      0.00000
     91      11.8687      0.00000
     92      11.9407      0.00000
     93      12.2262      0.00000
     94      12.8078      0.00000
     95      13.1469      0.00000
     96      13.1525      0.00000
     97      13.4164      0.00000
     98      13.6114      0.00000
     99      14.4012      0.00000
    100      14.5504      0.00000
    101      14.5708      0.00000
    102      14.6321      0.00000

 k-point     8 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -37.4627      2.00000
      2     -37.4617      2.00000
      3     -37.4584      2.00000
      4     -37.4573      2.00000
      5     -37.4088      2.00000
      6     -37.4068      2.00000
      7     -37.4055      2.00000
      8     -37.4048      2.00000
      9     -37.4042      2.00000
     10     -37.4027      2.00000
     11     -37.3916      2.00000
     12     -37.3902      2.00000
     13     -36.3569      2.00000
     14     -36.3566      2.00000
     15     -36.2981      2.00000
     16     -36.2978      2.00000
     17     -36.2777      2.00000
     18     -36.2775      2.00000
     19     -15.5802      2.00000
     20     -14.7947      2.00000
     21     -14.6511      2.00000
     22     -14.5317      2.00000
     23     -14.4317      2.00000
     24     -14.2646      2.00000
     25     -14.1669      2.00000
     26     -14.0493      2.00000
     27     -13.9880      2.00000
     28     -13.9343      2.00000
     29     -13.9297      2.00000
     30     -13.8982      2.00000
     31      -7.5337      2.00000
     32      -6.4221      2.00000
     33      -2.1556      2.00000
     34      -2.0900      2.00000
     35      -2.0048      2.00000
     36      -1.8900      2.00000
     37      -1.7746      2.00000
     38      -1.6149      2.00000
     39      -1.5277      2.00000
     40      -1.3779      2.00000
     41      -1.2268      2.00000
     42      -1.1235      2.00000
     43      -0.9737      2.00000
     44      -0.9726      2.00000
     45      -0.7319      2.00000
     46      -0.5898      2.00000
     47      -0.5287      2.00000
     48      -0.3996      2.00000
     49      -0.3769      2.00000
     50      -0.2679      2.00000
     51       0.0303      2.00000
     52       0.1006      2.00000
     53       0.1367      2.00000
     54       0.1523      2.00000
     55       0.2613      2.00000
     56       0.4618      2.00000
     57       0.5642      2.00000
     58       0.5952      2.00000
     59       0.7768      2.00000
     60       0.8537      2.00000
     61       0.8910      2.00000
     62       1.0987      2.00000
     63       1.1399      2.00000
     64       1.2294      2.00000
     65       1.4244      2.00000
     66       1.4717      2.00000
     67       1.6341      2.00000
     68       1.6532      2.00000
     69       5.4308      0.00000
     70       5.5889      0.00000
     71       5.6316      0.00000
     72       5.6890      0.00000
     73       5.9380      0.00000
     74       6.3990      0.00000
     75       6.4025      0.00000
     76       6.4867      0.00000
     77       6.5266      0.00000
     78       6.6091      0.00000
     79       6.6311      0.00000
     80       6.8986      0.00000
     81       6.9144      0.00000
     82       7.0073      0.00000
     83       7.1521      0.00000
     84       7.9603      0.00000
     85       9.6308      0.00000
     86      10.4617      0.00000
     87      10.6337      0.00000
     88      11.3946      0.00000
     89      11.4103      0.00000
     90      11.5879      0.00000
     91      11.7101      0.00000
     92      12.1772      0.00000
     93      12.4479      0.00000
     94      12.6241      0.00000
     95      12.7188      0.00000
     96      13.1348      0.00000
     97      13.5548      0.00000
     98      13.7425      0.00000
     99      13.8553      0.00000
    100      14.4808      0.00000
    101      14.8001      0.00000
    102      14.8946      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -37.4623      2.00000
      2     -37.4621      2.00000
      3     -37.4579      2.00000
      4     -37.4577      2.00000
      5     -37.4078      2.00000
      6     -37.4077      2.00000
      7     -37.4046      2.00000
      8     -37.4044      2.00000
      9     -37.4043      2.00000
     10     -37.4041      2.00000
     11     -37.3909      2.00000
     12     -37.3908      2.00000
     13     -36.3569      2.00000
     14     -36.3566      2.00000
     15     -36.2981      2.00000
     16     -36.2978      2.00000
     17     -36.2778      2.00000
     18     -36.2775      2.00000
     19     -15.1547      2.00000
     20     -15.1545      2.00000
     21     -14.5420      2.00000
     22     -14.5418      2.00000
     23     -14.3559      2.00000
     24     -14.3558      2.00000
     25     -14.2069      2.00000
     26     -14.2068      2.00000
     27     -13.9750      2.00000
     28     -13.9749      2.00000
     29     -13.9321      2.00000
     30     -13.9319      2.00000
     31      -6.9070      2.00000
     32      -6.9068      2.00000
     33      -2.1055      2.00000
     34      -2.1054      2.00000
     35      -1.8704      2.00000
     36      -1.8704      2.00000
     37      -1.6768      2.00000
     38      -1.6767      2.00000
     39      -1.2494      2.00000
     40      -1.2494      2.00000
     41      -1.1440      2.00000
     42      -1.1439      2.00000
     43      -0.7785      2.00000
     44      -0.7785      2.00000
     45      -0.7128      2.00000
     46      -0.7128      2.00000
     47      -0.6395      2.00000
     48      -0.6394      2.00000
     49      -0.2996      2.00000
     50      -0.2995      2.00000
     51      -0.1139      2.00000
     52      -0.1139      2.00000
     53       0.1571      2.00000
     54       0.1571      2.00000
     55       0.3807      2.00000
     56       0.3807      2.00000
     57       0.4279      2.00000
     58       0.4279      2.00000
     59       0.8856      2.00000
     60       0.8856      2.00000
     61       0.9507      2.00000
     62       0.9509      2.00000
     63       1.1575      2.00000
     64       1.1576      2.00000
     65       1.2249      2.00000
     66       1.2250      2.00000
     67       1.4975      2.00000
     68       1.4975      2.00000
     69       5.4924      0.00000
     70       5.4926      0.00000
     71       5.7469      0.00000
     72       5.7470      0.00000
     73       6.2549      0.00000
     74       6.2550      0.00000
     75       6.5151      0.00000
     76       6.5151      0.00000
     77       6.6881      0.00000
     78       6.6882      0.00000
     79       6.7845      0.00000
     80       6.7846      0.00000
     81       7.0998      0.00000
     82       7.1000      0.00000
     83       7.2849      0.00000
     84       7.2851      0.00000
     85      10.0465      0.00000
     86      10.0467      0.00000
     87      11.3532      0.00000
     88      11.3533      0.00000
     89      11.3766      0.00000
     90      11.3766      0.00000
     91      12.3028      0.00000
     92      12.3028      0.00000
     93      12.4370      0.00000
     94      12.4370      0.00000
     95      13.0558      0.00000
     96      13.0559      0.00000
     97      13.3917      0.00000
     98      13.3918      0.00000
     99      14.1370      0.00000
    100      14.1372      0.00000
    101      14.9205      0.00000
    102      14.9209      0.00000

 k-point    10 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -37.4629      2.00000
      2     -37.4614      2.00000
      3     -37.4586      2.00000
      4     -37.4570      2.00000
      5     -37.4092      2.00000
      6     -37.4062      2.00000
      7     -37.4060      2.00000
      8     -37.4052      2.00000
      9     -37.4040      2.00000
     10     -37.4021      2.00000
     11     -37.3919      2.00000
     12     -37.3900      2.00000
     13     -36.3569      2.00000
     14     -36.3566      2.00000
     15     -36.2981      2.00000
     16     -36.2979      2.00000
     17     -36.2777      2.00000
     18     -36.2774      2.00000
     19     -15.7404      2.00000
     20     -14.8917      2.00000
     21     -14.6115      2.00000
     22     -14.5093      2.00000
     23     -14.4085      2.00000
     24     -14.1192      2.00000
     25     -14.1058      2.00000
     26     -14.0989      2.00000
     27     -13.9302      2.00000
     28     -13.9296      2.00000
     29     -13.9142      2.00000
     30     -13.8448      2.00000
     31      -7.8404      2.00000
     32      -6.2623      2.00000
     33      -2.4807      2.00000
     34      -2.2624      2.00000
     35      -1.9305      2.00000
     36      -1.8520      2.00000
     37      -1.7459      2.00000
     38      -1.4473      2.00000
     39      -1.4135      2.00000
     40      -1.3006      2.00000
     41      -1.2920      2.00000
     42      -1.0466      2.00000
     43      -1.0417      2.00000
     44      -0.9831      2.00000
     45      -0.6855      2.00000
     46      -0.6729      2.00000
     47      -0.6314      2.00000
     48      -0.5810      2.00000
     49      -0.5446      2.00000
     50      -0.4084      2.00000
     51      -0.2498      2.00000
     52      -0.2428      2.00000
     53       0.2546      2.00000
     54       0.3174      2.00000
     55       0.4517      2.00000
     56       0.5392      2.00000
     57       0.6045      2.00000
     58       0.6365      2.00000
     59       0.9286      2.00000
     60       1.1107      2.00000
     61       1.1141      2.00000
     62       1.1560      2.00000
     63       1.1997      2.00000
     64       1.3955      2.00000
     65       1.5313      2.00000
     66       1.6232      2.00000
     67       1.6885      2.00000
     68       1.9022      2.00000
     69       5.1200      0.00000
     70       5.5683      0.00000
     71       5.6167      0.00000
     72       5.6376      0.00000
     73       5.6967      0.00000
     74       6.0612      0.00000
     75       6.2169      0.00000
     76       6.5078      0.00000
     77       6.5343      0.00000
     78       6.6990      0.00000
     79       6.7311      0.00000
     80       6.7723      0.00000
     81       6.8166      0.00000
     82       7.1351      0.00000
     83       7.6792      0.00000
     84       8.0885      0.00000
     85       9.2547      0.00000
     86      10.0503      0.00000
     87      10.4426      0.00000
     88      11.1411      0.00000
     89      11.4394      0.00000
     90      11.5936      0.00000
     91      12.0499      0.00000
     92      12.2107      0.00000
     93      12.3274      0.00000
     94      12.6882      0.00000
     95      12.7333      0.00000
     96      13.1794      0.00000
     97      13.4602      0.00000
     98      14.2451      0.00000
     99      14.2621      0.00000
    100      14.4563      0.00000
    101      14.4864      0.00000
    102      14.5575      0.00000

 k-point    11 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -37.4627      2.00000
      2     -37.4617      2.00000
      3     -37.4584      2.00000
      4     -37.4573      2.00000
      5     -37.4088      2.00000
      6     -37.4068      2.00000
      7     -37.4055      2.00000
      8     -37.4048      2.00000
      9     -37.4042      2.00000
     10     -37.4027      2.00000
     11     -37.3916      2.00000
     12     -37.3902      2.00000
     13     -36.3569      2.00000
     14     -36.3566      2.00000
     15     -36.2981      2.00000
     16     -36.2978      2.00000
     17     -36.2777      2.00000
     18     -36.2775      2.00000
     19     -15.5803      2.00000
     20     -14.7917      2.00000
     21     -14.6538      2.00000
     22     -14.5341      2.00000
     23     -14.4303      2.00000
     24     -14.2658      2.00000
     25     -14.1612      2.00000
     26     -14.0545      2.00000
     27     -13.9861      2.00000
     28     -13.9352      2.00000
     29     -13.9292      2.00000
     30     -13.8982      2.00000
     31      -7.5336      2.00000
     32      -6.4222      2.00000
     33      -2.1682      2.00000
     34      -2.0351      2.00000
     35      -2.0309      2.00000
     36      -1.8873      2.00000
     37      -1.8511      2.00000
     38      -1.6130      2.00000
     39      -1.4939      2.00000
     40      -1.2853      2.00000
     41      -1.1928      2.00000
     42      -1.1337      2.00000
     43      -1.0413      2.00000
     44      -0.9707      2.00000
     45      -0.7867      2.00000
     46      -0.6189      2.00000
     47      -0.5376      2.00000
     48      -0.4188      2.00000
     49      -0.2680      2.00000
     50      -0.1674      2.00000
     51      -0.1101      2.00000
     52      -0.0029      2.00000
     53       0.1313      2.00000
     54       0.1388      2.00000
     55       0.3617      2.00000
     56       0.5089      2.00000
     57       0.5900      2.00000
     58       0.6342      2.00000
     59       0.7756      2.00000
     60       0.8330      2.00000
     61       0.8988      2.00000
     62       0.9291      2.00000
     63       1.2741      2.00000
     64       1.3116      2.00000
     65       1.3351      2.00000
     66       1.4493      2.00000
     67       1.6419      2.00000
     68       1.6476      2.00000
     69       5.4659      0.00000
     70       5.5454      0.00000
     71       5.6565      0.00000
     72       5.7100      0.00000
     73       5.9292      0.00000
     74       6.3637      0.00000
     75       6.4106      0.00000
     76       6.4518      0.00000
     77       6.4853      0.00000
     78       6.5807      0.00000
     79       6.6565      0.00000
     80       6.8539      0.00000
     81       6.9305      0.00000
     82       7.0091      0.00000
     83       7.3064      0.00000
     84       7.9295      0.00000
     85       9.6145      0.00000
     86      10.4424      0.00000
     87      10.8506      0.00000
     88      10.9403      0.00000
     89      11.3564      0.00000
     90      11.7300      0.00000
     91      11.9557      0.00000
     92      12.1003      0.00000
     93      12.4970      0.00000
     94      12.6024      0.00000
     95      12.7892      0.00000
     96      12.9678      0.00000
     97      13.6579      0.00000
     98      13.7365      0.00000
     99      13.9367      0.00000
    100      14.5893      0.00000
    101      14.6157      0.00000
    102      14.7482      0.00000

 k-point    12 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -37.4623      2.00000
      2     -37.4621      2.00000
      3     -37.4579      2.00000
      4     -37.4577      2.00000
      5     -37.4078      2.00000
      6     -37.4077      2.00000
      7     -37.4046      2.00000
      8     -37.4044      2.00000
      9     -37.4043      2.00000
     10     -37.4041      2.00000
     11     -37.3909      2.00000
     12     -37.3908      2.00000
     13     -36.3569      2.00000
     14     -36.3566      2.00000
     15     -36.2981      2.00000
     16     -36.2978      2.00000
     17     -36.2778      2.00000
     18     -36.2775      2.00000
     19     -15.1547      2.00000
     20     -15.1545      2.00000
     21     -14.5409      2.00000
     22     -14.5408      2.00000
     23     -14.3574      2.00000
     24     -14.3573      2.00000
     25     -14.2068      2.00000
     26     -14.2067      2.00000
     27     -13.9729      2.00000
     28     -13.9728      2.00000
     29     -13.9336      2.00000
     30     -13.9334      2.00000
     31      -6.9070      2.00000
     32      -6.9068      2.00000
     33      -2.1071      2.00000
     34      -2.1071      2.00000
     35      -1.8539      2.00000
     36      -1.8538      2.00000
     37      -1.6900      2.00000
     38      -1.6899      2.00000
     39      -1.2997      2.00000
     40      -1.2997      2.00000
     41      -1.0846      2.00000
     42      -1.0846      2.00000
     43      -0.8514      2.00000
     44      -0.8513      2.00000
     45      -0.7284      2.00000
     46      -0.7284      2.00000
     47      -0.4771      2.00000
     48      -0.4771      2.00000
     49      -0.3267      2.00000
     50      -0.3266      2.00000
     51      -0.1369      2.00000
     52      -0.1368      2.00000
     53       0.1113      2.00000
     54       0.1114      2.00000
     55       0.2395      2.00000
     56       0.2396      2.00000
     57       0.5936      2.00000
     58       0.5937      2.00000
     59       0.8793      2.00000
     60       0.8793      2.00000
     61       0.9233      2.00000
     62       0.9235      2.00000
     63       1.1924      2.00000
     64       1.1925      2.00000
     65       1.2780      2.00000
     66       1.2781      2.00000
     67       1.4286      2.00000
     68       1.4287      2.00000
     69       5.4927      0.00000
     70       5.4929      0.00000
     71       5.7462      0.00000
     72       5.7464      0.00000
     73       6.2542      0.00000
     74       6.2542      0.00000
     75       6.5646      0.00000
     76       6.5647      0.00000
     77       6.6497      0.00000
     78       6.6499      0.00000
     79       6.7768      0.00000
     80       6.7769      0.00000
     81       7.0640      0.00000
     82       7.0642      0.00000
     83       7.3198      0.00000
     84       7.3199      0.00000
     85      10.0738      0.00000
     86      10.0740      0.00000
     87      11.1374      0.00000
     88      11.1374      0.00000
     89      11.5765      0.00000
     90      11.5767      0.00000
     91      12.3064      0.00000
     92      12.3065      0.00000
     93      12.4428      0.00000
     94      12.4429      0.00000
     95      12.9829      0.00000
     96      12.9830      0.00000
     97      13.4965      0.00000
     98      13.4966      0.00000
     99      14.0594      0.00000
    100      14.0596      0.00000
    101      14.9841      0.00000
    102      15.0086      0.00000

 k-point    13 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -37.4629      2.00000
      2     -37.4615      2.00000
      3     -37.4586      2.00000
      4     -37.4570      2.00000
      5     -37.4092      2.00000
      6     -37.4062      2.00000
      7     -37.4060      2.00000
      8     -37.4052      2.00000
      9     -37.4041      2.00000
     10     -37.4021      2.00000
     11     -37.3919      2.00000
     12     -37.3900      2.00000
     13     -36.3570      2.00000
     14     -36.3565      2.00000
     15     -36.2982      2.00000
     16     -36.2979      2.00000
     17     -36.2777      2.00000
     18     -36.2774      2.00000
     19     -15.7459      2.00000
     20     -14.8259      2.00000
     21     -14.6578      2.00000
     22     -14.5370      2.00000
     23     -14.4212      2.00000
     24     -14.1094      2.00000
     25     -14.0791      2.00000
     26     -14.0702      2.00000
     27     -13.9805      2.00000
     28     -13.9297      2.00000
     29     -13.8830      2.00000
     30     -13.8679      2.00000
     31      -7.8314      2.00000
     32      -6.2616      2.00000
     33      -2.4791      2.00000
     34      -2.2083      2.00000
     35      -1.9197      2.00000
     36      -1.8494      2.00000
     37      -1.7641      2.00000
     38      -1.4224      2.00000
     39      -1.3744      2.00000
     40      -1.3439      2.00000
     41      -1.3222      2.00000
     42      -1.1424      2.00000
     43      -1.0642      2.00000
     44      -1.0223      2.00000
     45      -0.8317      2.00000
     46      -0.6400      2.00000
     47      -0.5802      2.00000
     48      -0.5362      2.00000
     49      -0.5218      2.00000
     50      -0.4376      2.00000
     51      -0.2552      2.00000
     52      -0.1433      2.00000
     53       0.2558      2.00000
     54       0.3649      2.00000
     55       0.3708      2.00000
     56       0.5009      2.00000
     57       0.5249      2.00000
     58       0.7320      2.00000
     59       0.9646      2.00000
     60       1.0523      2.00000
     61       1.1777      2.00000
     62       1.2535      2.00000
     63       1.2826      2.00000
     64       1.4306      2.00000
     65       1.5462      2.00000
     66       1.5482      2.00000
     67       1.6241      2.00000
     68       1.9101      2.00000
     69       5.2477      0.00000
     70       5.4528      0.00000
     71       5.5349      0.00000
     72       5.5830      0.00000
     73       5.7676      0.00000
     74       6.0067      0.00000
     75       6.1525      0.00000
     76       6.5019      0.00000
     77       6.5146      0.00000
     78       6.7028      0.00000
     79       6.7292      0.00000
     80       6.7867      0.00000
     81       6.8599      0.00000
     82       7.0820      0.00000
     83       7.6857      0.00000
     84       8.1748      0.00000
     85       9.3780      0.00000
     86       9.8681      0.00000
     87      10.7086      0.00000
     88      11.0739      0.00000
     89      11.3477      0.00000
     90      11.7963      0.00000
     91      11.9237      0.00000
     92      12.0481      0.00000
     93      12.3836      0.00000
     94      12.4848      0.00000
     95      13.1907      0.00000
     96      13.2128      0.00000
     97      13.5095      0.00000
     98      13.6148      0.00000
     99      13.7845      0.00000
    100      14.3225      0.00000
    101      14.3302      0.00000
    102      14.6272      0.00000

 k-point    14 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -37.4627      2.00000
      2     -37.4617      2.00000
      3     -37.4584      2.00000
      4     -37.4572      2.00000
      5     -37.4088      2.00000
      6     -37.4068      2.00000
      7     -37.4055      2.00000
      8     -37.4048      2.00000
      9     -37.4042      2.00000
     10     -37.4027      2.00000
     11     -37.3916      2.00000
     12     -37.3902      2.00000
     13     -36.3569      2.00000
     14     -36.3566      2.00000
     15     -36.2981      2.00000
     16     -36.2978      2.00000
     17     -36.2777      2.00000
     18     -36.2775      2.00000
     19     -15.5861      2.00000
     20     -14.7299      2.00000
     21     -14.6660      2.00000
     22     -14.5705      2.00000
     23     -14.4563      2.00000
     24     -14.2250      2.00000
     25     -14.1727      2.00000
     26     -14.0403      2.00000
     27     -14.0035      2.00000
     28     -13.9638      2.00000
     29     -13.9167      2.00000
     30     -13.8925      2.00000
     31      -7.5254      2.00000
     32      -6.4221      2.00000
     33      -2.1841      2.00000
     34      -2.0265      2.00000
     35      -1.9731      2.00000
     36      -1.8894      2.00000
     37      -1.7830      2.00000
     38      -1.6312      2.00000
     39      -1.5429      2.00000
     40      -1.2712      2.00000
     41      -1.2464      2.00000
     42      -1.0617      2.00000
     43      -1.0042      2.00000
     44      -0.8995      2.00000
     45      -0.7873      2.00000
     46      -0.7149      2.00000
     47      -0.5427      2.00000
     48      -0.4663      2.00000
     49      -0.4297      2.00000
     50      -0.2193      2.00000
     51      -0.1846      2.00000
     52      -0.0277      2.00000
     53       0.0724      2.00000
     54       0.1551      2.00000
     55       0.3151      2.00000
     56       0.6059      2.00000
     57       0.6217      2.00000
     58       0.7104      2.00000
     59       0.7962      2.00000
     60       0.8483      2.00000
     61       0.8795      2.00000
     62       1.1792      2.00000
     63       1.2061      2.00000
     64       1.2976      2.00000
     65       1.4079      2.00000
     66       1.4481      2.00000
     67       1.5582      2.00000
     68       1.6620      2.00000
     69       5.4988      0.00000
     70       5.5522      0.00000
     71       5.6313      0.00000
     72       5.6779      0.00000
     73       6.0002      0.00000
     74       6.2890      0.00000
     75       6.3809      0.00000
     76       6.4320      0.00000
     77       6.4513      0.00000
     78       6.6157      0.00000
     79       6.6696      0.00000
     80       6.7934      0.00000
     81       6.9301      0.00000
     82       7.0068      0.00000
     83       7.3597      0.00000
     84       7.9908      0.00000
     85       9.5374      0.00000
     86      10.2793      0.00000
     87      10.6016      0.00000
     88      11.1705      0.00000
     89      11.3744      0.00000
     90      11.7756      0.00000
     91      11.9607      0.00000
     92      12.1957      0.00000
     93      12.4047      0.00000
     94      12.6245      0.00000
     95      12.7216      0.00000
     96      13.2391      0.00000
     97      13.5369      0.00000
     98      13.7685      0.00000
     99      14.0245      0.00000
    100      14.2944      0.00000
    101      14.7149      0.00000
    102      14.8949      0.00000

 k-point    15 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -37.4623      2.00000
      2     -37.4621      2.00000
      3     -37.4579      2.00000
      4     -37.4577      2.00000
      5     -37.4079      2.00000
      6     -37.4078      2.00000
      7     -37.4046      2.00000
      8     -37.4045      2.00000
      9     -37.4043      2.00000
     10     -37.4041      2.00000
     11     -37.3909      2.00000
     12     -37.3907      2.00000
     13     -36.3569      2.00000
     14     -36.3566      2.00000
     15     -36.2981      2.00000
     16     -36.2978      2.00000
     17     -36.2778      2.00000
     18     -36.2775      2.00000
     19     -15.1620      2.00000
     20     -15.1618      2.00000
     21     -14.4849      2.00000
     22     -14.4848      2.00000
     23     -14.3816      2.00000
     24     -14.3815      2.00000
     25     -14.2398      2.00000
     26     -14.2396      2.00000
     27     -13.9664      2.00000
     28     -13.9663      2.00000
     29     -13.9332      2.00000
     30     -13.9331      2.00000
     31      -6.9031      2.00000
     32      -6.9028      2.00000
     33      -2.0521      2.00000
     34      -2.0521      2.00000
     35      -1.9058      2.00000
     36      -1.9057      2.00000
     37      -1.6475      2.00000
     38      -1.6474      2.00000
     39      -1.2779      2.00000
     40      -1.2779      2.00000
     41      -1.0195      2.00000
     42      -1.0195      2.00000
     43      -0.8909      2.00000
     44      -0.8908      2.00000
     45      -0.6686      2.00000
     46      -0.6686      2.00000
     47      -0.5772      2.00000
     48      -0.5771      2.00000
     49      -0.4114      2.00000
     50      -0.4114      2.00000
     51      -0.2546      2.00000
     52      -0.2546      2.00000
     53       0.0184      2.00000
     54       0.0184      2.00000
     55       0.2836      2.00000
     56       0.2837      2.00000
     57       0.7252      2.00000
     58       0.7252      2.00000
     59       0.8314      2.00000
     60       0.8315      2.00000
     61       1.0620      2.00000
     62       1.0621      2.00000
     63       1.1947      2.00000
     64       1.1948      2.00000
     65       1.2714      2.00000
     66       1.2715      2.00000
     67       1.4162      2.00000
     68       1.4162      2.00000
     69       5.5097      0.00000
     70       5.5099      0.00000
     71       5.7537      0.00000
     72       5.7538      0.00000
     73       6.2519      0.00000
     74       6.2520      0.00000
     75       6.5243      0.00000
     76       6.5244      0.00000
     77       6.6480      0.00000
     78       6.6481      0.00000
     79       6.7991      0.00000
     80       6.7992      0.00000
     81       7.1112      0.00000
     82       7.1114      0.00000
     83       7.3233      0.00000
     84       7.3234      0.00000
     85       9.7465      0.00000
     86       9.7467      0.00000
     87      11.0456      0.00000
     88      11.0457      0.00000
     89      11.8107      0.00000
     90      11.8109      0.00000
     91      12.3305      0.00000
     92      12.3306      0.00000
     93      12.4304      0.00000
     94      12.4305      0.00000
     95      12.9245      0.00000
     96      12.9246      0.00000
     97      13.9413      0.00000
     98      13.9414      0.00000
     99      14.2852      0.00000
    100      14.2854      0.00000
    101      14.7821      0.00000
    102      14.7824      0.00000

 k-point    16 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -37.4629      2.00000
      2     -37.4614      2.00000
      3     -37.4586      2.00000
      4     -37.4570      2.00000
      5     -37.4092      2.00000
      6     -37.4062      2.00000
      7     -37.4060      2.00000
      8     -37.4052      2.00000
      9     -37.4041      2.00000
     10     -37.4021      2.00000
     11     -37.3919      2.00000
     12     -37.3900      2.00000
     13     -36.3570      2.00000
     14     -36.3565      2.00000
     15     -36.2981      2.00000
     16     -36.2979      2.00000
     17     -36.2777      2.00000
     18     -36.2774      2.00000
     19     -15.7627      2.00000
     20     -14.7345      2.00000
     21     -14.6879      2.00000
     22     -14.5639      2.00000
     23     -14.4327      2.00000
     24     -14.1005      2.00000
     25     -14.0537      2.00000
     26     -14.0534      2.00000
     27     -14.0257      2.00000
     28     -13.9295      2.00000
     29     -13.9009      2.00000
     30     -13.8624      2.00000
     31      -7.8387      2.00000
     32      -6.2547      2.00000
     33      -2.4507      2.00000
     34      -2.3335      2.00000
     35      -1.8447      2.00000
     36      -1.7761      2.00000
     37      -1.6149      2.00000
     38      -1.3748      2.00000
     39      -1.3680      2.00000
     40      -1.3450      2.00000
     41      -1.2572      2.00000
     42      -1.2493      2.00000
     43      -1.0947      2.00000
     44      -1.0068      2.00000
     45      -0.9794      2.00000
     46      -0.7100      2.00000
     47      -0.6924      2.00000
     48      -0.5752      2.00000
     49      -0.5733      2.00000
     50      -0.3431      2.00000
     51      -0.3107      2.00000
     52       0.1034      2.00000
     53       0.1526      2.00000
     54       0.2928      2.00000
     55       0.4244      2.00000
     56       0.4904      2.00000
     57       0.6510      2.00000
     58       0.7649      2.00000
     59       0.7772      2.00000
     60       1.0945      2.00000
     61       1.1779      2.00000
     62       1.2796      2.00000
     63       1.3763      2.00000
     64       1.4225      2.00000
     65       1.4662      2.00000
     66       1.5736      2.00000
     67       1.5929      2.00000
     68       1.8695      2.00000
     69       5.3479      0.00000
     70       5.5077      0.00000
     71       5.5751      0.00000
     72       5.5785      0.00000
     73       5.7920      0.00000
     74       6.0345      0.00000
     75       6.2799      0.00000
     76       6.4829      0.00000
     77       6.4897      0.00000
     78       6.7076      0.00000
     79       6.7901      0.00000
     80       6.8048      0.00000
     81       6.8693      0.00000
     82       7.0441      0.00000
     83       7.6816      0.00000
     84       8.1646      0.00000
     85       8.7178      0.00000
     86       9.7705      0.00000
     87      10.8752      0.00000
     88      11.0071      0.00000
     89      11.6113      0.00000
     90      11.6421      0.00000
     91      12.0735      0.00000
     92      12.3500      0.00000
     93      12.4285      0.00000
     94      12.6862      0.00000
     95      12.9399      0.00000
     96      13.1511      0.00000
     97      13.3256      0.00000
     98      13.5716      0.00000
     99      13.9966      0.00000
    100      14.1498      0.00000
    101      14.4378      0.00000
    102      14.6866      0.00000

 k-point    17 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -37.4627      2.00000
      2     -37.4617      2.00000
      3     -37.4584      2.00000
      4     -37.4573      2.00000
      5     -37.4088      2.00000
      6     -37.4068      2.00000
      7     -37.4055      2.00000
      8     -37.4048      2.00000
      9     -37.4042      2.00000
     10     -37.4027      2.00000
     11     -37.3915      2.00000
     12     -37.3902      2.00000
     13     -36.3570      2.00000
     14     -36.3565      2.00000
     15     -36.2981      2.00000
     16     -36.2978      2.00000
     17     -36.2778      2.00000
     18     -36.2775      2.00000
     19     -15.6026      2.00000
     20     -14.6883      2.00000
     21     -14.6391      2.00000
     22     -14.5855      2.00000
     23     -14.4901      2.00000
     24     -14.1998      2.00000
     25     -14.1468      2.00000
     26     -14.0548      2.00000
     27     -14.0041      2.00000
     28     -13.9952      2.00000
     29     -13.9330      2.00000
     30     -13.8847      2.00000
     31      -7.5311      2.00000
     32      -6.4162      2.00000
     33      -2.1475      2.00000
     34      -2.1082      2.00000
     35      -1.9826      2.00000
     36      -1.7835      2.00000
     37      -1.7626      2.00000
     38      -1.6265      2.00000
     39      -1.5527      2.00000
     40      -1.2933      2.00000
     41      -1.2476      2.00000
     42      -1.0627      2.00000
     43      -1.0474      2.00000
     44      -0.9531      2.00000
     45      -0.8933      2.00000
     46      -0.6598      2.00000
     47      -0.5103      2.00000
     48      -0.4665      2.00000
     49      -0.4290      2.00000
     50      -0.2167      2.00000
     51      -0.2065      2.00000
     52      -0.0471      2.00000
     53       0.2039      2.00000
     54       0.2160      2.00000
     55       0.3940      2.00000
     56       0.5619      2.00000
     57       0.6315      2.00000
     58       0.7108      2.00000
     59       0.7314      2.00000
     60       0.7688      2.00000
     61       0.8696      2.00000
     62       1.2373      2.00000
     63       1.2557      2.00000
     64       1.3529      2.00000
     65       1.3562      2.00000
     66       1.4231      2.00000
     67       1.5126      2.00000
     68       1.6236      2.00000
     69       5.5302      0.00000
     70       5.5524      0.00000
     71       5.6527      0.00000
     72       5.6724      0.00000
     73       6.1415      0.00000
     74       6.2119      0.00000
     75       6.3935      0.00000
     76       6.4503      0.00000
     77       6.4984      0.00000
     78       6.6063      0.00000
     79       6.7153      0.00000
     80       6.8156      0.00000
     81       6.8312      0.00000
     82       7.0247      0.00000
     83       7.3390      0.00000
     84       7.9683      0.00000
     85       9.2503      0.00000
     86      10.1557      0.00000
     87      10.6337      0.00000
     88      11.4362      0.00000
     89      11.6881      0.00000
     90      11.7746      0.00000
     91      12.0593      0.00000
     92      12.0847      0.00000
     93      12.1571      0.00000
     94      12.5710      0.00000
     95      12.7981      0.00000
     96      12.9806      0.00000
     97      13.5854      0.00000
     98      13.9191      0.00000
     99      14.1295      0.00000
    100      14.3697      0.00000
    101      14.8924      0.00000
    102      14.9233      0.00000

 k-point    18 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -37.4623      2.00000
      2     -37.4621      2.00000
      3     -37.4579      2.00000
      4     -37.4577      2.00000
      5     -37.4079      2.00000
      6     -37.4078      2.00000
      7     -37.4046      2.00000
      8     -37.4045      2.00000
      9     -37.4043      2.00000
     10     -37.4041      2.00000
     11     -37.3909      2.00000
     12     -37.3907      2.00000
     13     -36.3569      2.00000
     14     -36.3566      2.00000
     15     -36.2981      2.00000
     16     -36.2978      2.00000
     17     -36.2778      2.00000
     18     -36.2775      2.00000
     19     -15.1778      2.00000
     20     -15.1776      2.00000
     21     -14.4404      2.00000
     22     -14.4403      2.00000
     23     -14.3251      2.00000
     24     -14.3249      2.00000
     25     -14.3137      2.00000
     26     -14.3135      2.00000
     27     -13.9596      2.00000
     28     -13.9595      2.00000
     29     -13.9518      2.00000
     30     -13.9516      2.00000
     31      -6.9030      2.00000
     32      -6.9028      2.00000
     33      -2.0460      2.00000
     34      -2.0459      2.00000
     35      -1.8526      2.00000
     36      -1.8526      2.00000
     37      -1.7716      2.00000
     38      -1.7715      2.00000
     39      -1.1875      2.00000
     40      -1.1875      2.00000
     41      -1.0777      2.00000
     42      -1.0776      2.00000
     43      -0.9224      2.00000
     44      -0.9223      2.00000
     45      -0.7334      2.00000
     46      -0.7333      2.00000
     47      -0.5222      2.00000
     48      -0.5222      2.00000
     49      -0.3764      2.00000
     50      -0.3764      2.00000
     51      -0.2447      2.00000
     52      -0.2447      2.00000
     53       0.1671      2.00000
     54       0.1671      2.00000
     55       0.2646      2.00000
     56       0.2647      2.00000
     57       0.7031      2.00000
     58       0.7031      2.00000
     59       0.7698      2.00000
     60       0.7698      2.00000
     61       1.0504      2.00000
     62       1.0505      2.00000
     63       1.2278      2.00000
     64       1.2279      2.00000
     65       1.2434      2.00000
     66       1.2435      2.00000
     67       1.4156      2.00000
     68       1.4157      2.00000
     69       5.5575      0.00000
     70       5.5576      0.00000
     71       5.7024      0.00000
     72       5.7025      0.00000
     73       6.1804      0.00000
     74       6.1805      0.00000
     75       6.5547      0.00000
     76       6.5548      0.00000
     77       6.7088      0.00000
     78       6.7090      0.00000
     79       6.7135      0.00000
     80       6.7137      0.00000
     81       7.2221      0.00000
     82       7.2222      0.00000
     83       7.2628      0.00000
     84       7.2630      0.00000
     85       9.7675      0.00000
     86       9.7677      0.00000
     87      11.1360      0.00000
     88      11.1362      0.00000
     89      11.9202      0.00000
     90      11.9202      0.00000
     91      12.2208      0.00000
     92      12.2209      0.00000
     93      12.4517      0.00000
     94      12.4518      0.00000
     95      12.6499      0.00000
     96      12.6500      0.00000
     97      14.2401      0.00000
     98      14.2402      0.00000
     99      14.5561      0.00000
    100      14.5612      0.00000
    101      14.5983      0.00000
    102      14.6202      0.00000

 k-point    19 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -37.4629      2.00000
      2     -37.4615      2.00000
      3     -37.4586      2.00000
      4     -37.4570      2.00000
      5     -37.4092      2.00000
      6     -37.4062      2.00000
      7     -37.4060      2.00000
      8     -37.4052      2.00000
      9     -37.4041      2.00000
     10     -37.4020      2.00000
     11     -37.3919      2.00000
     12     -37.3900      2.00000
     13     -36.3570      2.00000
     14     -36.3565      2.00000
     15     -36.2982      2.00000
     16     -36.2979      2.00000
     17     -36.2777      2.00000
     18     -36.2774      2.00000
     19     -15.7510      2.00000
     20     -14.6974      2.00000
     21     -14.6949      2.00000
     22     -14.6414      2.00000
     23     -14.4325      2.00000
     24     -14.0741      2.00000
     25     -14.0548      2.00000
     26     -14.0371      2.00000
     27     -14.0259      2.00000
     28     -13.9298      2.00000
     29     -13.9010      2.00000
     30     -13.8705      2.00000
     31      -7.8223      2.00000
     32      -6.2612      2.00000
     33      -2.4378      2.00000
     34      -2.1534      2.00000
     35      -1.9850      2.00000
     36      -1.8451      2.00000
     37      -1.7213      2.00000
     38      -1.5146      2.00000
     39      -1.3560      2.00000
     40      -1.3456      2.00000
     41      -1.3008      2.00000
     42      -1.2496      2.00000
     43      -1.1339      2.00000
     44      -0.9667      2.00000
     45      -0.9170      2.00000
     46      -0.6059      2.00000
     47      -0.5805      2.00000
     48      -0.5448      2.00000
     49      -0.4921      2.00000
     50      -0.4533      2.00000
     51      -0.3366      2.00000
     52       0.1514      2.00000
     53       0.3190      2.00000
     54       0.3726      2.00000
     55       0.4374      2.00000
     56       0.4525      2.00000
     57       0.5399      2.00000
     58       0.6135      2.00000
     59       0.6411      2.00000
     60       1.1897      2.00000
     61       1.2432      2.00000
     62       1.2831      2.00000
     63       1.4384      2.00000
     64       1.4398      2.00000
     65       1.4737      2.00000
     66       1.5685      2.00000
     67       1.5695      2.00000
     68       1.9339      2.00000
     69       5.3623      0.00000
     70       5.3818      0.00000
     71       5.4453      0.00000
     72       5.5527      0.00000
     73       5.8123      0.00000
     74       5.9114      0.00000
     75       6.0688      0.00000
     76       6.5139      0.00000
     77       6.5623      0.00000
     78       6.6867      0.00000
     79       6.7706      0.00000
     80       6.7913      0.00000
     81       6.8186      0.00000
     82       7.0536      0.00000
     83       7.6882      0.00000
     84       8.3336      0.00000
     85       9.3750      0.00000
     86      10.0918      0.00000
     87      10.1984      0.00000
     88      11.2010      0.00000
     89      11.5434      0.00000
     90      11.8527      0.00000
     91      12.0385      0.00000
     92      12.0539      0.00000
     93      12.3171      0.00000
     94      12.6363      0.00000
     95      12.9433      0.00000
     96      13.1124      0.00000
     97      13.2415      0.00000
     98      13.2832      0.00000
     99      13.9854      0.00000
    100      14.2223      0.00000
    101      14.3398      0.00000
    102      14.6536      0.00000

 k-point    20 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -37.4627      2.00000
      2     -37.4617      2.00000
      3     -37.4584      2.00000
      4     -37.4572      2.00000
      5     -37.4088      2.00000
      6     -37.4069      2.00000
      7     -37.4055      2.00000
      8     -37.4048      2.00000
      9     -37.4042      2.00000
     10     -37.4027      2.00000
     11     -37.3915      2.00000
     12     -37.3902      2.00000
     13     -36.3570      2.00000
     14     -36.3565      2.00000
     15     -36.2981      2.00000
     16     -36.2979      2.00000
     17     -36.2778      2.00000
     18     -36.2775      2.00000
     19     -15.5914      2.00000
     20     -14.6853      2.00000
     21     -14.5991      2.00000
     22     -14.5922      2.00000
     23     -14.5644      2.00000
     24     -14.1789      2.00000
     25     -14.1689      2.00000
     26     -14.0415      2.00000
     27     -14.0106      2.00000
     28     -13.9960      2.00000
     29     -13.9143      2.00000
     30     -13.8838      2.00000
     31      -7.5172      2.00000
     32      -6.4221      2.00000
     33      -2.1120      2.00000
     34      -2.0611      2.00000
     35      -1.9449      2.00000
     36      -1.8161      2.00000
     37      -1.7343      2.00000
     38      -1.7312      2.00000
     39      -1.5779      2.00000
     40      -1.3207      2.00000
     41      -1.2765      2.00000
     42      -1.0899      2.00000
     43      -0.8878      2.00000
     44      -0.8542      2.00000
     45      -0.8024      2.00000
     46      -0.6216      2.00000
     47      -0.5825      2.00000
     48      -0.5728      2.00000
     49      -0.5133      2.00000
     50      -0.3387      2.00000
     51      -0.2411      2.00000
     52      -0.0845      2.00000
     53       0.1755      2.00000
     54       0.2195      2.00000
     55       0.2945      2.00000
     56       0.6532      2.00000
     57       0.6566      2.00000
     58       0.6644      2.00000
     59       0.7548      2.00000
     60       0.7726      2.00000
     61       0.9064      2.00000
     62       1.2932      2.00000
     63       1.3086      2.00000
     64       1.3707      2.00000
     65       1.4256      2.00000
     66       1.4417      2.00000
     67       1.4564      2.00000
     68       1.6801      2.00000
     69       5.5281      0.00000
     70       5.5617      0.00000
     71       5.6082      0.00000
     72       5.6343      0.00000
     73       6.1016      0.00000
     74       6.1966      0.00000
     75       6.2934      0.00000
     76       6.4051      0.00000
     77       6.4410      0.00000
     78       6.6432      0.00000
     79       6.7128      0.00000
     80       6.7950      0.00000
     81       6.9072      0.00000
     82       6.9833      0.00000
     83       7.4477      0.00000
     84       8.0534      0.00000
     85       9.3756      0.00000
     86      10.1277      0.00000
     87      10.5821      0.00000
     88      10.9840      0.00000
     89      11.7642      0.00000
     90      12.0093      0.00000
     91      12.0257      0.00000
     92      12.0959      0.00000
     93      12.1390      0.00000
     94      12.4521      0.00000
     95      13.0185      0.00000
     96      13.1494      0.00000
     97      13.4330      0.00000
     98      13.8657      0.00000
     99      14.1744      0.00000
    100      14.2043      0.00000
    101      14.8982      0.00000
    102      14.9688      0.00000

 k-point    21 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -37.4623      2.00000
      2     -37.4621      2.00000
      3     -37.4579      2.00000
      4     -37.4577      2.00000
      5     -37.4079      2.00000
      6     -37.4078      2.00000
      7     -37.4046      2.00000
      8     -37.4045      2.00000
      9     -37.4043      2.00000
     10     -37.4041      2.00000
     11     -37.3909      2.00000
     12     -37.3907      2.00000
     13     -36.3569      2.00000
     14     -36.3566      2.00000
     15     -36.2981      2.00000
     16     -36.2978      2.00000
     17     -36.2778      2.00000
     18     -36.2775      2.00000
     19     -15.1687      2.00000
     20     -15.1685      2.00000
     21     -14.4107      2.00000
     22     -14.4105      2.00000
     23     -14.3705      2.00000
     24     -14.3703      2.00000
     25     -14.3299      2.00000
     26     -14.3297      2.00000
     27     -13.9463      2.00000
     28     -13.9462      2.00000
     29     -13.9435      2.00000
     30     -13.9434      2.00000
     31      -6.8992      2.00000
     32      -6.8989      2.00000
     33      -2.0430      2.00000
     34      -2.0429      2.00000
     35      -1.7383      2.00000
     36      -1.7383      2.00000
     37      -1.7351      2.00000
     38      -1.7351      2.00000
     39      -1.3283      2.00000
     40      -1.3283      2.00000
     41      -1.1543      2.00000
     42      -1.1541      2.00000
     43      -0.7309      2.00000
     44      -0.7308      2.00000
     45      -0.6408      2.00000
     46      -0.6407      2.00000
     47      -0.5389      2.00000
     48      -0.5389      2.00000
     49      -0.4416      2.00000
     50      -0.4415      2.00000
     51      -0.4063      2.00000
     52      -0.4062      2.00000
     53       0.0654      2.00000
     54       0.0655      2.00000
     55       0.0905      2.00000
     56       0.0905      2.00000
     57       0.8110      2.00000
     58       0.8110      2.00000
     59       0.8883      2.00000
     60       0.8883      2.00000
     61       1.0757      2.00000
     62       1.0758      2.00000
     63       1.2602      2.00000
     64       1.2603      2.00000
     65       1.2948      2.00000
     66       1.2948      2.00000
     67       1.3760      2.00000
     68       1.3762      2.00000
     69       5.5304      0.00000
     70       5.5306      0.00000
     71       5.7469      0.00000
     72       5.7470      0.00000
     73       6.2631      0.00000
     74       6.2632      0.00000
     75       6.5224      0.00000
     76       6.5225      0.00000
     77       6.6409      0.00000
     78       6.6411      0.00000
     79       6.7214      0.00000
     80       6.7216      0.00000
     81       7.2510      0.00000
     82       7.2513      0.00000
     83       7.3296      0.00000
     84       7.3296      0.00000
     85       9.3985      0.00000
     86       9.3987      0.00000
     87      11.1152      0.00000
     88      11.1153      0.00000
     89      11.9170      0.00000
     90      11.9171      0.00000
     91      12.2051      0.00000
     92      12.2053      0.00000
     93      12.5585      0.00000
     94      12.5586      0.00000
     95      12.8766      0.00000
     96      12.8767      0.00000
     97      14.4550      0.00000
     98      14.4564      0.00000
     99      14.5550      0.00000
    100      14.6029      0.00000
    101      14.7523      0.00000
    102      14.7781      0.00000


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


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

 pseudopotential strength for first ion, spin component:           1
-39.333   0.005  -0.000  30.448  -0.005   0.000   0.001  -0.000
  0.005 -39.378  -0.000  -0.005  30.488   0.000  -0.011   0.003
 -0.000  -0.000 -39.343   0.000   0.000  30.456   0.000  -0.000
 30.448  -0.005   0.000 -20.302   0.004  -0.000  -0.000   0.000
 -0.005  30.488   0.000   0.004 -20.335  -0.000   0.007  -0.003
  0.000   0.000  30.456  -0.000  -0.000 -20.309  -0.000   0.000
  0.001  -0.011   0.000  -0.000   0.007  -0.000   3.577  -0.026
 -0.000   0.003  -0.000   0.000  -0.003   0.000  -0.026  -0.016
 total augmentation occupancy for first ion, spin component:           1
  2.103   0.005   0.000   0.153   0.008   0.000   0.001   0.003
  0.005   2.085   0.000   0.008   0.122   0.000   0.014  -0.046
  0.000   0.000   2.092  -0.000  -0.000   0.137   0.000  -0.000
  0.153   0.008  -0.000   0.225   0.012  -0.000   0.001   0.001
  0.008   0.122  -0.000   0.012   0.177  -0.000   0.034  -0.005
  0.000   0.000   0.137  -0.000   0.000   0.201   0.000  -0.000
  0.001   0.014   0.000   0.001   0.034   0.000   0.691  -0.092
  0.003  -0.046  -0.000   0.001  -0.005  -0.000  -0.092   0.016


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





 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        0.134   6.122   0.000   6.256
    2        0.134   6.122   0.000   6.256
    3        0.134   6.122   0.000   6.256
    4        0.134   6.122   0.000   6.256
    5        0.428   6.467   3.046   9.941
    6        0.428   6.467   3.046   9.941
    7        1.787   1.457   0.224   3.469
    8        1.787   1.457   0.224   3.469
    9        1.577   3.447   0.000   5.024
   10        1.577   3.447   0.000   5.024
   11        1.577   3.447   0.000   5.024
   12        1.577   3.447   0.000   5.024
   13        1.568   3.489   0.000   5.057
   14        1.568   3.489   0.000   5.057
   15        1.568   3.489   0.000   5.057
   16        1.568   3.489   0.000   5.057
   17        1.567   3.452   0.000   5.019
   18        1.567   3.452   0.000   5.019
   19        1.567   3.452   0.000   5.019
   20        1.567   3.452   0.000   5.019
--------------------------------------------------
tot         23.815  81.887   6.541 112.242



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.40703524 eV

  energy  without entropy=     -130.40703524  energy(sigma->0) =     -130.40703524



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




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


     LOOP+:  cpu time     45.9615: real time     45.9628
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        0.134   6.122   0.000   6.256
    2        0.134   6.122   0.000   6.256
    3        0.134   6.122   0.000   6.256
    4        0.134   6.122   0.000   6.256
    5        0.428   6.467   3.046   9.941
    6        0.428   6.467   3.046   9.941
    7        1.787   1.457   0.224   3.469
    8        1.787   1.457   0.224   3.469
    9        1.577   3.447   0.000   5.024
   10        1.577   3.447   0.000   5.024
   11        1.577   3.447   0.000   5.024
   12        1.577   3.447   0.000   5.024
   13        1.568   3.489   0.000   5.057
   14        1.568   3.489   0.000   5.057
   15        1.568   3.489   0.000   5.057
   16        1.568   3.489   0.000   5.057
   17        1.567   3.452   0.000   5.019
   18        1.567   3.452   0.000   5.019
   19        1.567   3.452   0.000   5.019
   20        1.567   3.452   0.000   5.019
--------------------------------------------------
tot         23.815  81.887   6.541 112.242


 total amount of memory used by VASP MPI-rank0    72375. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      23466. kBytes
   fftplans  :       2676. kBytes
   grid      :       5052. kBytes
   one-center:         77. kBytes
   wavefun   :      11104. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       48.929
                            User time (sec):       48.594
                          System time (sec):        0.335
                         Elapsed time (sec):       49.357
  
                   Maximum memory used (kb):      217816.
                   Average memory used (kb):           0.
  
                          Minor page faults:        47028
                          Major page faults:           16
                 Voluntary context switches:         2552
