 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr 25 2017 10:43:04) complex          
  
 executed on             LinuxIFC date 2020.06.28  00:19:40
 running on   36 total cores
 distrk:  each k-point on   18 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   18 groups


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


 INCAR:
 POTCAR:    PAW_PBE Li 17Jan2003                  
 POTCAR:    PAW_PBE Sc 04Feb2005                  
 POTCAR:    PAW_PBE W 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   

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|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Li 17Jan2003                  
   VRHFIN =Li: s1p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =     5.3001 eV,    0.3895 Ry                                         
                                                                                
   TITEL  = PAW_PBE Li 17Jan2003                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =    7.010; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    2.050    outmost cutoff radius                                   
   RWIGS  =    2.600; RWIGS  =    1.376    wigner-seitz radius (au A)           
   ENMAX  =  140.000; ENMIN  =  100.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  331.638                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.098    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.094    radius for radial grids                                 
   RDEPT  =    1.810    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50       -51.8549   2.0000                                         
     2  0  0.50        -2.8742   1.0000                                         
     2  1  0.50        -1.3606   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -2.8742052     23  2.050                                             
     0     27.2116520     23  2.050                                             
     1     -1.3605826     23  2.050                                             
     2     -1.3605826     23  2.050                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE Sc 04Feb2005                  
   VRHFIN =Sc: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =    44.6420 eV,    3.2811 Ry                                         
                                                                                
   TITEL  = PAW_PBE Sc 04Feb2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   44.956; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    3.000    outmost cutoff radius                                   
   RWIGS  =    3.000; RWIGS  =    1.588    wigner-seitz radius (au A)           
   ENMAX  =  154.763; ENMIN  =  116.072 eV                                      
   RCLOC  =    1.776    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  301.784                                                            
   DEXC   =    0.000                                                            
   RMAX   =    3.066    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    3.011    radius for radial grids                                 
   RDEPT  =    2.461    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -4394.2533   2.0000                                         
     2  0  0.50      -471.0040   2.0000                                         
     2  1  1.50      -384.9788   6.0000                                         
     3  0  0.50       -52.1410   2.0000                                         
     3  1  1.50       -30.8841   6.0000                                         
     3  2  2.50        -1.3655   2.0000                                         
     4  0  0.50        -3.5584   1.0000                                         
     4  1  0.50        -2.7212   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -1.3655439     23  3.000                                             
     2     -2.7261265     23  3.000                                             
     0     -3.5583719     23  3.000                                             
     0     27.2116520     23  3.000                                             
     1     -5.4423304     23  3.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          15
 
 POTCAR:    PAW_PBE W 08Apr2002                   
   VRHFIN =W : 6s5d                                                             
   LEXCH  = PE                                                                  
   EATOM  =   204.6103 eV,   15.0384 Ry                                         
                                                                                
   TITEL  = PAW_PBE W 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.330    partial core radius                                     
   POMASS =  183.850; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    2.750    outmost cutoff radius                                   
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)           
   ENMAX  =  223.057; ENMIN  =  167.293 eV                                      
   RCLOC  =    2.147    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  373.438                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.801    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.886    radius for radial grids                                 
   RDEPT  =    2.230    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   16 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -69465.5836   2.0000                                         
     2  0  0.50    -11986.2642   2.0000                                         
     2  1  1.50    -10479.8616   6.0000                                         
     3  0  0.50     -2759.0758   2.0000                                         
     3  1  1.50     -2313.1857   6.0000                                         
     3  2  2.50     -1801.1185  10.0000                                         
     4  0  0.50      -567.6791   2.0000                                         
     4  1  1.50      -421.4694   6.0000                                         
     4  2  2.50      -236.3473  10.0000                                         
     4  3  3.50       -31.2666  14.0000                                         
     5  0  0.50       -77.1085   2.0000                                         
     5  1  1.50       -41.3856   6.0000                                         
     5  2  2.50        -3.3185   5.0000                                         
     6  0  0.50        -5.1438   1.0000                                         
     6  1  0.50        -3.8096   0.0000                                         
     5  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.3185288     23  2.500                                             
     2     -1.5965414     23  2.500                                             
     0     -5.1438054     23  2.500                                             
     0      4.9117504     23  2.500                                             
     1      2.7211652     23  2.750                                             
     1     27.2116520     23  2.750                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 18.33
 optimisation between [QCUT,QGAM] = [ 10.08, 20.35] = [ 28.46,115.93] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.082    33.825    0.44E-03    0.14E-03    0.78E-07
   0      7    10.082     8.944    0.33E-03    0.12E-03    0.56E-07
   1      6    10.082     4.214    0.33E-03    0.37E-03    0.39E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 12.47
 optimisation between [QCUT,QGAM] = [ 10.23, 20.45] = [ 29.29,117.16] Ry 
 Optimized for a Real-space Cutoff    1.75 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2     10    10.227   127.680    0.22E-03    0.15E-03    0.46E-06
   2     10    10.227   113.778    0.22E-03    0.15E-03    0.46E-06
   0     11    10.227    22.778    0.40E-04    0.79E-04    0.80E-06
   0     11    10.227    11.292    0.26E-04    0.56E-04    0.58E-06
   1     10    10.227    11.256    0.36E-04    0.13E-04    0.28E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 13.61
 optimisation between [QCUT,QGAM] = [ 10.20, 20.41] = [ 29.16,116.64] Ry 
 Optimized for a Real-space Cutoff    1.55 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9    10.205   130.855    0.41E-03    0.84E-03    0.64E-06
   2      9    10.205   114.007    0.41E-03    0.84E-03    0.64E-06
   0      9    10.205    84.709    0.58E-04    0.61E-04    0.12E-06
   0      9    10.205    49.163    0.53E-04    0.55E-04    0.11E-06
   1      9    10.205    15.765    0.16E-03    0.32E-03    0.27E-06
   1      9    10.205    10.638    0.14E-03    0.24E-03    0.21E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Li 17Jan2003                  :
 energy of atom  1       EATOM=   -5.3001
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Sc 04Feb2005                  :
 energy of atom  2       EATOM=  -44.6420
 kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
  PAW_PBE W 08Apr2002                   :
 energy of atom  3       EATOM= -204.6103
 kinetic energy error for atom=    0.0024 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  5       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: Li8 Sc8 H1 W16 O63                      
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =       14
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.499  0.839  0.126-  60 2.08  56 2.09  55 2.11  50 2.12  38 2.21  34 2.32  11 3.19  12 3.25

   2  0.497  0.840  0.625-  61 2.08  54 2.09  57 2.09  51 2.11  35 2.32  39 2.33  12 3.13  11 3.19

   3  0.505  0.151  0.374-  62 2.00  58 2.06  53 2.11  48 2.13  36 2.34   9 3.26  10 3.32  22 3.38

   4  0.501  0.156  0.876-  59 2.06  63 2.08  52 2.09  49 2.14  33 2.33  37 2.34  10 3.19   9 3.21

   5  0.004  0.342  0.131-  82 1.97  92 2.08  88 2.09  87 2.16  66 2.35  70 2.36  15 3.10  16 3.24
                            27 3.31
   6  0.003  0.346  0.626-  89 1.95  93 2.06  83 2.11  86 2.15  67 2.34  71 2.38  16 3.22  15 3.22

   7  0.000  0.658  0.375-  94 2.03  90 2.09  85 2.11  80 2.12  68 2.32  64 2.32  13 3.20  14 3.20
                            30 3.39
   8  0.002  0.656  0.877-  95 2.02  84 2.07  91 2.07  81 2.14  65 2.34  69 2.36  13 3.17  14 3.22

   9  0.499  0.336  0.125-  72 1.99  76 2.06  33 2.07  36 2.08  48 2.16  52 2.17   4 3.21   3 3.26
                            28 3.53  31 3.55  27 3.58  32 3.63
  10  0.502  0.336  0.631-  73 2.03  37 2.04  96 2.05  77 2.05  49 2.13  53 2.15   4 3.19   3 3.32
                            32 3.52  28 3.60  31 3.62
  11  0.497  0.665  0.376-  78 2.04  74 2.07  38 2.08  35 2.09  54 2.13  50 2.16   2 3.19   1 3.19
                            29 3.51  26 3.56  25 3.62  30 3.65  23 3.65
  12  0.497  0.665  0.868-  39 2.01  79 2.04  75 2.07  34 2.13  51 2.14  55 2.15   2 3.13   1 3.25
                            30 3.56  26 3.58  29 3.59  25 3.61  24 3.64
  13  0.001  0.832  0.124-  44 2.07  65 2.07  40 2.08  68 2.08  84 2.12  80 2.13   8 3.17   7 3.20
                            23 3.56  20 3.56  24 3.60  29 3.62  19 3.63
  14  0.001  0.834  0.625-  45 2.07  41 2.07  69 2.07  64 2.07  85 2.10  81 2.14   7 3.20   8 3.22
                            19 3.55  24 3.56  23 3.60  20 3.62  30 3.64
  15  0.004  0.171  0.372-  82 1.96  70 2.08  42 2.08  67 2.09  46 2.15  86 2.15   5 3.10   6 3.22
                            17 3.57  18 3.57  21 3.59  27 3.62  31 3.63
  16  0.000  0.166  0.875-  43 2.06  66 2.07  47 2.07  71 2.07  83 2.13  87 2.13   6 3.22   5 3.24
                            22 3.56  17 3.57  18 3.61  21 3.62  32 3.64
  17  0.257  0.088  0.128-  48 1.80  66 1.80  59 1.89  42 1.95  60 2.07  44 2.17  23 3.19  24 3.20
                            16 3.57  15 3.57
  18  0.257  0.088  0.626-  49 1.80  67 1.80  58 1.88  43 1.96  61 2.06  45 2.16  24 3.20  23 3.20
                            15 3.57  16 3.61
  19  0.744  0.912  0.374-  50 1.79  64 1.81  57 1.89  40 1.96  62 2.06  46 2.16  22 3.18  21 3.19
                            14 3.55  13 3.63
  20  0.743  0.912  0.873-  51 1.79  65 1.81  56 1.88  41 1.96  63 2.05  47 2.17  21 3.19  22 3.20
                            13 3.56  14 3.62
  21  0.743  0.086  0.123-  52 1.79  70 1.79  62 1.89  47 1.96  56 2.06  40 2.17  20 3.19  19 3.19
                            15 3.59  16 3.62
  22  0.744  0.088  0.622-  53 1.80  71 1.81  63 1.89  46 1.94  57 2.06  41 2.17  19 3.18  20 3.20
                             3 3.38  16 3.56
  23  0.256  0.912  0.376-  54 1.79  68 1.80  60 1.88  45 1.96  58 2.07  42 2.14  17 3.19  18 3.20
                            13 3.56  14 3.60  11 3.65
  24  0.257  0.913  0.877-  55 1.79  69 1.80  61 1.89  44 1.95  59 2.07  43 2.17  18 3.20  17 3.20
                            14 3.56  13 3.60  12 3.64
  25  0.755  0.588  0.126-  34 1.80  80 1.80  91 1.90  74 1.95  92 2.08  76 2.15  32 3.18  31 3.20
                            12 3.61  11 3.62
  26  0.756  0.588  0.626-  81 1.79  35 1.81  90 1.88  75 1.95  93 2.07  77 2.17  31 3.20  32 3.20
                            11 3.56  12 3.58
  27  0.241  0.418  0.365-  82 1.93  96 2.00  72 2.07  89 2.09  94 2.10  78 2.16  29 3.13  30 3.17
                             5 3.31   9 3.58  15 3.62
  28  0.243  0.413  0.876-  83 1.80  33 1.81  88 1.87  73 1.95  95 2.05  79 2.16  30 3.18  29 3.19
                             9 3.53  10 3.60
  29  0.248  0.592  0.122-  84 1.81  38 1.82  94 1.86  79 1.96  88 2.09  72 2.11  27 3.13  28 3.19
                            11 3.51  12 3.59  13 3.62
  30  0.235  0.582  0.623-  85 1.80  39 1.86  95 1.88  89 1.90  78 1.99  73 2.20  27 3.17  28 3.18
                             7 3.39  12 3.56  14 3.64  11 3.65
  31  0.755  0.412  0.376-  86 1.78  36 1.81  92 1.87  77 1.97  90 2.06  74 2.17  26 3.20  25 3.20
                             9 3.55  10 3.62  15 3.63
  32  0.759  0.413  0.877-  87 1.79  37 1.82  93 1.88  76 1.96  91 2.04  75 2.17  25 3.18  26 3.20
                            10 3.52   9 3.63  16 3.64
  33  0.374  0.317  0.952-  28 1.81   9 2.07   4 2.33
  34  0.625  0.681  0.046-  25 1.80  12 2.13   1 2.32
  35  0.626  0.682  0.549-  26 1.81  11 2.09   2 2.32
  36  0.622  0.318  0.301-  31 1.81   9 2.08   3 2.34
  37  0.627  0.317  0.801-  32 1.82  10 2.04   4 2.34
  38  0.378  0.689  0.200-  29 1.82  11 2.08   1 2.21
  39  0.374  0.677  0.699-  30 1.86  12 2.01   2 2.33
  40  0.857  0.942  0.215-  19 1.96  13 2.08  21 2.17
  41  0.858  0.943  0.715-  20 1.96  14 2.07  22 2.17
  42  0.143  0.054  0.285-  17 1.95  15 2.08  23 2.14
  43  0.144  0.058  0.785-  18 1.96  16 2.06  24 2.17
  44  0.144  0.943  0.035-  24 1.95  13 2.07  17 2.17
  45  0.144  0.944  0.535-  23 1.96  14 2.07  18 2.16
  46  0.856  0.057  0.465-  22 1.94  15 2.15  19 2.16
  47  0.857  0.056  0.965-  21 1.96  16 2.07  20 2.17
  48  0.378  0.192  0.201-  17 1.80   3 2.13   9 2.16
  49  0.381  0.192  0.696-  18 1.80  10 2.13   4 2.14
  50  0.621  0.808  0.305-  19 1.79   1 2.12  11 2.16
  51  0.621  0.809  0.801-  20 1.79   2 2.11  12 2.14
  52  0.620  0.189  0.053-  21 1.79   4 2.09   9 2.17
  53  0.619  0.191  0.554-  22 1.80   3 2.11  10 2.15
  54  0.379  0.809  0.448-  23 1.79   2 2.09  11 2.13
  55  0.381  0.810  0.946-  24 1.79   1 2.11  12 2.15
  56  0.643  0.948  0.029-  20 1.88  21 2.06   1 2.09
  57  0.642  0.949  0.530-  19 1.89  22 2.06   2 2.09
  58  0.358  0.051  0.470-  18 1.88   3 2.06  23 2.07
  59  0.358  0.050  0.972-  17 1.89   4 2.06  24 2.07
  60  0.358  0.950  0.221-  23 1.88  17 2.07   1 2.08
  61  0.358  0.951  0.721-  24 1.89  18 2.06   2 2.08
  62  0.642  0.048  0.279-  21 1.89   3 2.00  19 2.06
  63  0.643  0.050  0.779-  22 1.89  20 2.05   4 2.08
  64  0.876  0.818  0.452-  19 1.81  14 2.07   7 2.32
  65  0.876  0.818  0.950-  20 1.81  13 2.07   8 2.34
  66  0.125  0.180  0.048-  17 1.80  16 2.07   5 2.35
  67  0.126  0.182  0.550-  18 1.80  15 2.09   6 2.34
  68  0.125  0.818  0.299-  23 1.80  13 2.08   7 2.32
  69  0.126  0.820  0.798-  24 1.80  14 2.07   8 2.36
  70  0.872  0.180  0.201-  21 1.79  15 2.08   5 2.36
  71  0.875  0.181  0.702-  22 1.81  16 2.07   6 2.38
  72  0.368  0.452  0.203-   9 1.99  27 2.07  29 2.11
  73  0.360  0.442  0.719-  28 1.95  10 2.03  30 2.20
  74  0.643  0.558  0.285-  25 1.95  11 2.07  31 2.17
  75  0.644  0.555  0.784-  26 1.95  12 2.07  32 2.17
  76  0.644  0.443  0.035-  32 1.96   9 2.06  25 2.15
  77  0.641  0.444  0.536-  31 1.97  10 2.05  26 2.17
  78  0.359  0.554  0.466-  30 1.99  11 2.04  27 2.16
  79  0.358  0.558  0.962-  29 1.96  12 2.04  28 2.16
  80  0.879  0.690  0.196-  25 1.80   7 2.12  13 2.13
  81  0.880  0.690  0.698-  26 1.79   8 2.14  14 2.14
  82  0.110  0.302  0.297-  27 1.93  15 1.96   5 1.97
  83  0.120  0.310  0.805-  28 1.80   6 2.11  16 2.13
  84  0.124  0.694  0.047-  29 1.81   8 2.07  13 2.12
  85  0.119  0.692  0.553-  30 1.80  14 2.10   7 2.11
  86  0.875  0.309  0.450-  31 1.78   6 2.15  15 2.15
  87  0.881  0.309  0.948-  32 1.79  16 2.13   5 2.16
  88  0.144  0.452  0.031-  28 1.87  29 2.09   5 2.09
  89  0.138  0.453  0.545-  30 1.90   6 1.95  27 2.09
  90  0.856  0.550  0.470-  26 1.88  31 2.06   7 2.09
  91  0.858  0.550  0.970-  25 1.90  32 2.04   8 2.07
  92  0.855  0.449  0.221-  31 1.87  25 2.08   5 2.08
  93  0.858  0.449  0.721-  32 1.88   6 2.06  26 2.07
  94  0.140  0.561  0.271-  29 1.86   7 2.03  27 2.10
  95  0.144  0.553  0.786-  30 1.88   8 2.02  28 2.05
  96  0.384  0.316  0.457-  27 2.00  10 2.05
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    13.5557677184
 B/A-ratio  =     0.8475316765
 C/A-ratio  =     1.6065527774
 COS(beta)  =    -0.9481251469
  
  Lattice vectors:
  
 A1 = (  -9.2505505867,   0.0000000000,  -9.9088925858)
 A2 = (   0.0000000000, -11.4889425400,   0.0000000000)
 A3 = (   9.0299017771,   0.0000000000,  19.8177851716)


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 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


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 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The magnetic configuration has the point symmetry C_1 .


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

 
 
 KPOINTS: Num irrep kpoints: 4                    

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.052792  0.000000  0.001176      1.000000
  0.000000  0.000000  0.050460      1.000000
  0.052792  0.000000  0.051635      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    360
   number of dos      NEDOS =    301   number of ions     NIONS =     96
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 129024
   max r-space proj   IRMAX =   2730   max aug-charges    IRDMAX=   9601
   dimension x,y,z NGX =    48 NGY =   56 NGZ =   48
   dimension x,y,z NGXF=    96 NGYF=  112 NGZF=   96
   support grid    NGXF=    96 NGYF=  112 NGZF=   96
   ions per type =               8   8  16  63   1
   NGX,Y,Z   is equivalent  to a cutoff of   8.43,  8.10,  8.05 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.85, 16.21, 16.10 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Li8 Sc8 H1 W16 O63                      

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

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  15.45 18.74 16.16*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     50    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     50    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.205E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   7.01 44.96183.85 16.00  1.00
  Ionic Valenz
   ZVAL   =   1.00  3.00  6.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     508.0000    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  =   0.10  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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.69E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.23        75.79
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.273873  2.407270 22.078875  1.622752
  Thomas-Fermi vector in A             =   2.406672
 
 Write flags
   LWAVE        =      T    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       =     10    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   -1    2   -1   -1
   U (eV)           for each species LDAUU =   0.0  0.0  3.0  0.0  0.0
   J (eV)           for each species LDAUJ =   0.0  0.0  0.0  0.0  0.0
 Exchange correlation treatment:
   GGA     =    PS    GGA type
   LEXCH   =    14    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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          106
 real space projection 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  =   0.10


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


  energy-cutoff  :      400.00
  volume of cell :     1078.23
      direct lattice vectors                 reciprocal lattice vectors
     9.471199396  0.000000000  0.000000000     0.105583249  0.000000000  0.002351102
     0.000000000 11.488942540  0.000000000     0.000000000  0.087040212  0.000000000
    -0.220648810  0.000000000  9.908892586     0.000000000  0.000000000  0.100919451

  length of vectors
     9.471199396 11.488942540  9.911348958     0.105609422  0.087040212  0.100919451


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :     1078.23
      direct lattice vectors                 reciprocal lattice vectors
     9.471199396  0.000000000  0.000000000     0.105583249  0.000000000  0.002351102
     0.000000000 11.488942540  0.000000000     0.000000000  0.087040212  0.000000000
    -0.220648810  0.000000000  9.908892586     0.000000000  0.000000000  0.100919451

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Num irrep kpoints: 4                    
   0.00000000  0.00000000  0.00000000       0.250
   0.05279162  0.00000000  0.00117555       0.250
   0.00000000  0.00000000  0.05045973       0.250
   0.05279162  0.00000000  0.05163528       0.250
 
 k-points in reciprocal lattice and weights: Num irrep kpoints: 4                    
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.50000000       0.250
   0.50000000  0.00000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.49918762  0.83931243  0.12595534
   0.49744454  0.84010112  0.62495161
   0.50540049  0.15052405  0.37393766
   0.50061721  0.15637177  0.87638983
   0.00412403  0.34211124  0.13053393
   0.00349653  0.34603986  0.62585298
   0.00025043  0.65771449  0.37461246
   0.00226007  0.65647201  0.87726442
   0.49897070  0.33591255  0.12458523
   0.50230420  0.33621735  0.63109880
   0.49735868  0.66455852  0.37596391
   0.49672197  0.66541119  0.86761426
   0.00095578  0.83238138  0.12353886
   0.00109737  0.83351435  0.62486682
   0.00386251  0.17119304  0.37195586
   0.00039892  0.16618848  0.87461347
   0.25686314  0.08821175  0.12801788
   0.25745796  0.08812106  0.62609512
   0.74403534  0.91184131  0.37435655
   0.74334000  0.91209877  0.87268028
   0.74273475  0.08604782  0.12316065
   0.74379728  0.08768626  0.62237229
   0.25607275  0.91196673  0.37609029
   0.25728548  0.91284790  0.87686814
   0.75461665  0.58770848  0.12588435
   0.75636183  0.58781408  0.62610655
   0.24051807  0.41841833  0.36509682
   0.24338673  0.41314951  0.87593065
   0.24832768  0.59197887  0.12174422
   0.23519869  0.58226618  0.62251506
   0.75503772  0.41178362  0.37646041
   0.75944644  0.41262637  0.87714602
   0.37412574  0.31706313  0.95244302
   0.62511837  0.68077912  0.04635593
   0.62556811  0.68217338  0.54851501
   0.62152757  0.31820242  0.30070678
   0.62678003  0.31742553  0.80055019
   0.37798366  0.68880693  0.19957213
   0.37448303  0.67732773  0.69941509
   0.85695956  0.94163264  0.21503295
   0.85787894  0.94336657  0.71475781
   0.14286253  0.05410926  0.28451710
   0.14412324  0.05763564  0.78514960
   0.14360641  0.94325647  0.03512050
   0.14356541  0.94396981  0.53512205
   0.85579804  0.05665305  0.46529795
   0.85738459  0.05620953  0.96495974
   0.37823558  0.19215431  0.20084360
   0.38063951  0.19194568  0.69556163
   0.62119878  0.80840602  0.30454002
   0.62107053  0.80905075  0.80108564
   0.61952206  0.18864887  0.05273721
   0.61897044  0.19097168  0.55356352
   0.37936948  0.80930437  0.44762908
   0.38077871  0.80987510  0.94602905
   0.64271956  0.94766485  0.02890764
   0.64217733  0.94899284  0.53006117
   0.35786967  0.05071252  0.46999098
   0.35809932  0.05046767  0.97225381
   0.35809050  0.94962972  0.22101488
   0.35817838  0.95072272  0.72089711
   0.64196604  0.04837550  0.27942269
   0.64329413  0.04970930  0.77949103
   0.87583461  0.81783761  0.45179442
   0.87550221  0.81832641  0.95034489
   0.12518361  0.17969527  0.04774060
   0.12635598  0.18238626  0.54979782
   0.12497119  0.81782446  0.29874084
   0.12558518  0.82000798  0.79835692
   0.87203966  0.18004527  0.20108548
   0.87465181  0.18122761  0.70187808
   0.36759611  0.45202224  0.20295913
   0.35958021  0.44216099  0.71906793
   0.64269401  0.55792249  0.28497363
   0.64386126  0.55540913  0.78430462
   0.64443618  0.44306051  0.03470978
   0.64081477  0.44403333  0.53550967
   0.35866703  0.55444129  0.46611798
   0.35840688  0.55827012  0.96155575
   0.87940757  0.69026465  0.19559279
   0.87966227  0.69033661  0.69754488
   0.11007709  0.30201165  0.29732598
   0.12003087  0.30994926  0.80450603
   0.12385551  0.69425195  0.04725911
   0.11897744  0.69234741  0.55296766
   0.87461204  0.30873276  0.45013815
   0.88102485  0.30896138  0.94843107
   0.14392458  0.45150242  0.03064873
   0.13819195  0.45252871  0.54520776
   0.85626153  0.54982836  0.47036403
   0.85803379  0.54967135  0.97041957
   0.85541634  0.44856798  0.22131235
   0.85809479  0.44924134  0.72058537
   0.14000105  0.56060720  0.27133530
   0.14371022  0.55259499  0.78575803
   0.38380437  0.31615418  0.45713738
 
 position of ions in cartesian coordinates  (Angst):
   4.70011358  9.64281233  1.24807791
   4.57350159  9.65187348  6.19257834
   4.70423996  1.72936222  3.70530807
   4.54807107  1.79654626  8.68405266
   0.01025735  3.93049635  1.29344669
  -0.10497742  3.97563206  6.20150996
  -0.08028595  7.55644397  3.71199464
  -0.17216173  7.54216919  8.69271894
   4.69836143  3.85927996  1.23450169
   4.61817202  3.86278182  6.25349023
   4.62762728  7.63507461  3.72538596
   4.51311480  7.64487090  8.59709654
  -0.01820629  9.56318187  1.22413325
  -0.12748273  9.57619848  6.19173819
  -0.04548903  1.96682698  3.68567066
  -0.18920420  1.90932992  8.66645096
   2.40455503  1.01345971  1.26851538
   2.30028854  1.01241775  6.20390933
   6.96430569 10.47609244  3.70945880
   6.84776553 10.47905035  8.64729514
   7.00741363  0.98859842  1.22038562
   6.90732666  1.00742237  6.16702018
   2.34233220 10.47753333  3.72663829
   2.24332216 10.48765703  8.68879219
   7.11934850  6.75214897  1.24737447
   7.02550402  6.75336222  6.20402260
   2.19743639  4.80718418  3.61770515
   2.11189116  4.74665094  8.67950270
   2.32509827  6.80121121  1.20635038
   2.09025653  6.68962274  6.16843485
   7.06804727  4.73095838  3.73030580
   6.99932740  4.74064067  8.69154572
   3.33326404  3.64272004  9.43765558
   5.91039232  7.82143215  0.45933592
   5.80385116  7.83745076  5.43517636
   5.82026099  3.65580933  2.97967121
   5.75971822  3.64688362  7.93256586
   3.53592324  7.91366328  1.97753877
   3.39247831  7.78177932  6.93042904
   8.06898814 10.81836330  2.13073844
   7.96743202 10.83828434  7.08245838
   1.29030117  0.62165821  2.81924936
   1.19177761  0.66217256  7.77996303
   1.35237561 10.83701936  0.34800527
   1.24166255 10.84521493  5.30246689
   8.00276648  0.65088365  4.61058741
   7.90754319  0.64578804  9.56168238
   3.53802870  2.20764985  1.99013764
   3.45163789  2.20525285  6.89224546
   5.81630112  9.28773030  3.01765431
   5.70552422  9.29513756  7.93787156
   5.85598054  2.16737605  0.52256733
   5.74024932  2.19406263  5.48520146
   3.49431512  9.29805138  4.43550843
   3.39769087  9.30460846  9.37410026
   6.08094667 10.88766704  0.28644269
   5.96523217 10.90292420  5.25231923
   3.28575206  0.58263320  4.65709011
   3.17710338  0.57982020  9.63395856
   3.34277990 10.91024128  2.19001271
   3.23331373 10.92279866  7.14329201
   6.01853409  0.55578331  2.76876939
   5.92077316  0.57110724  7.72389286
   8.19551633  9.39608936  4.47678235
   8.08236354  9.40170507  9.41686544
   1.17510505  2.06450865  0.47305650
   1.07543047  2.09542530  5.44788755
   1.11771028  9.39593828  2.96019094
   1.01328581  9.42102459  7.91083301
   8.21489227  2.06852974  1.99253441
   8.12913309  2.08211358  6.95483452
   3.43679332  5.19325753  2.01110025
   3.24699435  5.07996222  7.12516690
   6.02420404  6.40993940  2.82377310
   5.92508250  6.38106359  7.77159027
   6.09592488  5.09029672  0.34393552
   5.95112487  5.10147345  5.30630775
   3.29415854  6.36994414  4.61871296
   3.18237689  6.41393334  9.52795260
   8.28588711  7.93041092  1.93810793
   8.17754429  7.93123770  6.91189733
   0.97695747  3.46979447  2.94617118
   0.95932304  3.56098929  7.97176386
   1.16263260  7.97622071  0.46828542
   1.00484741  7.95433956  5.47929715
   8.18430261  3.54701297  4.46037054
   8.13509181  3.54963954  9.39790160
   1.35637581  5.18728541  0.30369502
   1.18854407  5.19907630  5.40240515
   8.00603841  6.31694644  4.66078669
   7.91248715  6.31514261  9.61578333
   8.05298639  5.15357169  2.19296035
   7.96819057  5.16130792  7.14020305
   1.26610807  6.44078389  2.68863238
   1.18773156  6.34873209  7.78599188
   3.53422094  3.63227719  4.52972519
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   19591
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   19562
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   19606
 k-point  4 :   0.5000 0.0000 0.5000  plane waves:   19580

 maximum and minimum number of plane-waves per node :     19606    19562

 maximum number of plane-waves:     19606
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   18   IZMAX=   16
   IXMIN=  -15   IYMIN=  -18   IZMIN=  -16


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


 total amount of memory used by VASP MPI-rank0   123409. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      17792. kBytes
   fftplans  :       2682. kBytes
   grid      :      17235. kBytes
   one-center:       2985. kBytes
   wavefun   :      52715. kBytes
 
     INWAV:  cpu time    2.5400: real time    2.5432
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 37   NGZ = 33
  (NGX  = 96   NGY  =112   NGZ  = 96)
  gives a total of  37851 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for non-local projection operator         2618
 Maximum index for augmentation-charges          923 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.173
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0040: real time    0.0038


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


    POTLOK:  cpu time    0.0760: real time    0.0791
    SETDIJ:  cpu time    0.7560: real time    0.7545
atom =  17  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5282  0.1503 -0.0206 -0.0063 -0.0159
  0.1503  0.4075  0.0081 -0.0328 -0.0062
 -0.0206  0.0081  0.3748 -0.1390  0.0232
 -0.0063 -0.0328 -0.1390  0.5263 -0.0327
 -0.0159 -0.0062  0.0232 -0.0327  0.3211
 
spin component  2
 
  0.5281  0.1503 -0.0206 -0.0064 -0.0159
  0.1503  0.4075  0.0081 -0.0328 -0.0062
 -0.0206  0.0081  0.3748 -0.1390  0.0232
 -0.0064 -0.0328 -0.1390  0.5263 -0.0327
 -0.0159 -0.0062  0.0232 -0.0327  0.3210
 
 occupancies and eigenvectors
 
  o =  0.2896  v =  0.1897 -0.1739  0.8433  0.4656 -0.0768  0.0000  0.0000  0.0000  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 =  0.2896  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.1917 -0.1769  0.8426  0.4650 -0.0760      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3039  v =  0.5227 -0.8095 -0.1684 -0.2064  0.0241  0.0000  0.0000  0.0000  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 =  0.3039  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5223 -0.8086 -0.1716 -0.2076  0.0278      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  0.0562  0.0308 -0.0037  0.1563  0.9856      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3147  v =  0.0579  0.0277 -0.0036  0.1558  0.9857  0.0000  0.0000  0.0000  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 =  0.6111  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.4375  0.1916 -0.4730  0.7255 -0.1478      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6112  v =  0.4368  0.1910 -0.4732  0.7260 -0.1475  0.0000  0.0000  0.0000  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 =  0.6385  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7042 -0.5264 -0.1920  0.4358 -0.0133      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6385  v = -0.7047 -0.5266 -0.1915  0.4351 -0.0132  0.0000  0.0000  0.0000  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 =  18  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5414  0.1523 -0.0209 -0.0031 -0.0132
  0.1523  0.4042  0.0106 -0.0379 -0.0016
 -0.0209  0.0106  0.3800 -0.1436  0.0219
 -0.0031 -0.0379 -0.1436  0.5168 -0.0341
 -0.0132 -0.0016  0.0219 -0.0341  0.3232
 
spin component  2
 
  0.5414  0.1523 -0.0209 -0.0031 -0.0132
  0.1523  0.4042  0.0106 -0.0379 -0.0016
 -0.0209  0.0106  0.3800 -0.1436  0.0219
 -0.0031 -0.0379 -0.1436  0.5168 -0.0341
 -0.0132 -0.0016  0.0219 -0.0341  0.3231
 
 occupancies and eigenvectors
 
  o =  0.2878  v =  0.0910 -0.0233  0.8429  0.5294  0.0217  0.0000  0.0000  0.0000  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 =  0.2878  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0908 -0.0228  0.8430  0.5293  0.0204      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3015  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5316 -0.8350  0.0004 -0.1300  0.0572      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3015  v =  0.5315 -0.8349 -0.0004 -0.1300  0.0597  0.0000  0.0000  0.0000  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 =  0.3169  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0118  0.0576 -0.0939  0.1120  0.9875      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3170  v =  0.0103  0.0598 -0.0950  0.1116  0.9873  0.0000  0.0000  0.0000  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 =  0.6130  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.3682  0.1063 -0.5087  0.7572 -0.1449      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6130  v =  0.3683  0.1064 -0.5086  0.7572 -0.1448  0.0000  0.0000  0.0000  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 =  0.6463  v = -0.7573 -0.5362 -0.1476  0.3421 -0.0125  0.0000  0.0000  0.0000  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 =  0.6463  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7573 -0.5363 -0.1475  0.3421 -0.0125      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  19  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5389  0.1531 -0.0259  0.0020 -0.0142
  0.1531  0.4032  0.0089 -0.0331 -0.0040
 -0.0259  0.0089  0.3779 -0.1428  0.0232
  0.0020 -0.0331 -0.1428  0.5186 -0.0351
 -0.0142 -0.0040  0.0232 -0.0351  0.3220
 
spin component  2
 
  0.5389  0.1531 -0.0259  0.0020 -0.0142
  0.1531  0.4032  0.0089 -0.0331 -0.0040
 -0.0259  0.0089  0.3779 -0.1428  0.0232
  0.0020 -0.0331 -0.1428  0.5186 -0.0351
 -0.0142 -0.0040  0.0232 -0.0351  0.3220
 
 occupancies and eigenvectors
 
  o =  0.2868  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.1783 -0.1592  0.8380  0.4904 -0.0110      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2868  v =  0.1782 -0.1590  0.8380  0.4904 -0.0110  0.0000  0.0000  0.0000  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 =  0.3001  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5107 -0.8191 -0.1349 -0.2218 -0.0290      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3001  v =  0.5107 -0.8192 -0.1347 -0.2217 -0.0291  0.0000  0.0000  0.0000  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 =  0.3153  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0638 -0.0150 -0.0719  0.1169  0.9884      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3153  v =  0.0639 -0.0151 -0.0718  0.1169  0.9884  0.0000  0.0000  0.0000  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 =  0.6174  v =  0.1631 -0.0297 -0.5237  0.8227 -0.1463  0.0000  0.0000  0.0000  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 =  0.6174  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.1630 -0.0297 -0.5237  0.8227 -0.1463      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6410  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8227 -0.5501 -0.0115  0.1407  0.0273      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6410  v = -0.8226 -0.5501 -0.0115  0.1408  0.0273  0.0000  0.0000  0.0000  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 =  20  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5341  0.1529 -0.0224  0.0006 -0.0115
  0.1529  0.4047  0.0106 -0.0309 -0.0030
 -0.0224  0.0106  0.3786 -0.1432  0.0237
  0.0006 -0.0309 -0.1432  0.5225 -0.0356
 -0.0115 -0.0030  0.0237 -0.0356  0.3226
 
spin component  2
 
  0.5341  0.1529 -0.0224  0.0006 -0.0115
  0.1529  0.4047  0.0106 -0.0309 -0.0029
 -0.0224  0.0106  0.3786 -0.1432  0.0237
  0.0006 -0.0309 -0.1432  0.5225 -0.0357
 -0.0115 -0.0029  0.0237 -0.0357  0.3226
 
 occupancies and eigenvectors
 
  o =  0.2876  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.2260 -0.2486  0.8201  0.4620 -0.0313      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2876  v =  0.2259 -0.2483  0.8202  0.4621 -0.0313  0.0000  0.0000  0.0000  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 =  0.3013  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.4979 -0.7927 -0.2293 -0.2651 -0.0289      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3013  v =  0.4980 -0.7928 -0.2290 -0.2650 -0.0290  0.0000  0.0000  0.0000  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 =  0.3159  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0619 -0.0228 -0.0578  0.1269  0.9880      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3159  v =  0.0620 -0.0229 -0.0578  0.1269  0.9880  0.0000  0.0000  0.0000  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 =  0.6189  v =  0.3010  0.0780 -0.5093  0.7887 -0.1481  0.0000  0.0000  0.0000  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 =  0.6189  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.3010  0.0780 -0.5093  0.7887 -0.1481      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6387  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7788 -0.5506 -0.1100  0.2795 -0.0062      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6387  v = -0.7788 -0.5506 -0.1100  0.2795 -0.0062  0.0000  0.0000  0.0000  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 =  21  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5451  0.1600  0.0224  0.0033  0.0105
  0.1600  0.4099 -0.0104  0.0375  0.0012
  0.0224 -0.0104  0.3774 -0.1404  0.0228
  0.0033  0.0375 -0.1404  0.5239 -0.0324
  0.0105  0.0012  0.0228 -0.0324  0.3235
 
spin component  2
 
  0.5451  0.1600  0.0224  0.0034  0.0106
  0.1600  0.4099 -0.0104  0.0376  0.0012
  0.0224 -0.0104  0.3774 -0.1404  0.0228
  0.0034  0.0376 -0.1404  0.5239 -0.0324
  0.0106  0.0012  0.0228 -0.0324  0.3236
 
 occupancies and eigenvectors
 
  o =  0.2900  v = -0.1922  0.1832  0.8401  0.4685 -0.0646  0.0000  0.0000  0.0000  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 -0.1923  0.1831  0.8401  0.4685 -0.0646      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3002  v = -0.5130  0.8105 -0.1649 -0.2267  0.0356  0.0000  0.0000  0.0000  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 =  0.3002  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5130  0.8105 -0.1649 -0.2268  0.0352      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3179  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0313 -0.0223 -0.0113  0.1523  0.9875      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3179  v = -0.0310 -0.0227 -0.0112  0.1525  0.9875  0.0000  0.0000  0.0000  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 =  0.6149  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.3076  0.0705  0.5064 -0.7903  0.1391      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6149  v =  0.3069  0.0701  0.5065 -0.7906  0.1390  0.0000  0.0000  0.0000  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 =  0.6568  v = -0.7776 -0.5514  0.1015 -0.2844  0.0080  0.0000  0.0000  0.0000  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 =  0.6568  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7774 -0.5514  0.1018 -0.2851  0.0080      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  22  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5317  0.1454  0.0245  0.0068  0.0085
  0.1454  0.4013 -0.0079  0.0323  0.0036
  0.0245 -0.0079  0.3807 -0.1437  0.0225
  0.0068  0.0323 -0.1437  0.5206 -0.0345
  0.0085  0.0036  0.0225 -0.0345  0.3198
 
spin component  2
 
  0.5317  0.1454  0.0245  0.0068  0.0085
  0.1454  0.4014 -0.0079  0.0322  0.0036
  0.0245 -0.0079  0.3808 -0.1437  0.0225
  0.0068  0.0322 -0.1437  0.5206 -0.0345
  0.0085  0.0036  0.0225 -0.0345  0.3198
 
 occupancies and eigenvectors
 
  o =  0.2876  v = -0.2027  0.1788  0.8289  0.4893 -0.0214  0.0000  0.0000  0.0000  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 =  0.2877  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.2027  0.1786  0.8289  0.4893 -0.0216      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3047  v = -0.4742  0.7921 -0.1495 -0.2438 -0.2567  0.0000  0.0000  0.0000  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 =  0.3047  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4742  0.7922 -0.1494 -0.2437 -0.2568      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3144  v = -0.1685  0.2097 -0.0991  0.0634  0.9559  0.0000  0.0000  0.0000  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 =  0.3145  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1686  0.2098 -0.0990  0.0636  0.9559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6130  v =  0.4936  0.2198  0.4779 -0.6796  0.1334  0.0000  0.0000  0.0000  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 =  0.6131  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.4929  0.2193  0.4782 -0.6801  0.1335      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6343  v = -0.6797 -0.4983  0.2287 -0.4851  0.0454  0.0000  0.0000  0.0000  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 =  0.6344  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.6802 -0.4985  0.2282 -0.4844  0.0453      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  23  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5374  0.1517  0.0219 -0.0029  0.0134
  0.1517  0.4051 -0.0085  0.0324  0.0037
  0.0219 -0.0085  0.3768 -0.1423  0.0219
 -0.0029  0.0324 -0.1423  0.5205 -0.0338
  0.0134  0.0037  0.0219 -0.0338  0.3211
 
spin component  2
 
  0.5374  0.1517  0.0219 -0.0029  0.0134
  0.1517  0.4052 -0.0085  0.0324  0.0037
  0.0219 -0.0085  0.3769 -0.1423  0.0220
 -0.0029  0.0324 -0.1423  0.5205 -0.0338
  0.0134  0.0037  0.0220 -0.0338  0.3213
 
 occupancies and eigenvectors
 
  o =  0.2880  v = -0.0952  0.0436  0.8517  0.5134 -0.0049  0.0000  0.0000  0.0000  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 -0.0950  0.0437  0.8521  0.5128 -0.0104      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3020  v = -0.5351  0.8320 -0.0156 -0.1442 -0.0230  0.0000  0.0000  0.0000  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 =  0.3021  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5351  0.8319 -0.0158 -0.1441 -0.0217      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3150  v = -0.0573  0.0087 -0.0691  0.1127  0.9895  0.0000  0.0000  0.0000  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 =  0.3152  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0571  0.0079 -0.0645  0.1160  0.9895      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6168  v =  0.2099  0.0069  0.5169 -0.8178  0.1413  0.0000  0.0000  0.0000  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 =  0.6168  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.2095  0.0066  0.5169 -0.8178  0.1416      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6391  v = -0.8107 -0.5530  0.0490 -0.1849 -0.0176  0.0000  0.0000  0.0000  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 =  0.6392  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8108 -0.5530  0.0487 -0.1844 -0.0176      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  24  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5387  0.1517  0.0279  0.0002  0.0132
  0.1517  0.4036 -0.0090  0.0348  0.0039
  0.0279 -0.0090  0.3786 -0.1422  0.0215
  0.0002  0.0348 -0.1422  0.5215 -0.0322
  0.0132  0.0039  0.0215 -0.0322  0.3235
 
spin component  2
 
  0.5387  0.1517  0.0279  0.0002  0.0132
  0.1517  0.4036 -0.0090  0.0348  0.0039
  0.0279 -0.0090  0.3786 -0.1422  0.0215
  0.0002  0.0348 -0.1422  0.5215 -0.0322
  0.0132  0.0039  0.0215 -0.0322  0.3235
 
 occupancies and eigenvectors
 
  o =  0.2878  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.2171  0.2076  0.8291  0.4713 -0.0174      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2878  v = -0.2169  0.2073  0.8291  0.4715 -0.0172  0.0000  0.0000  0.0000  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 =  0.3020  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4940  0.8091 -0.1878 -0.2548 -0.0347      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3020  v = -0.4941  0.8091 -0.1875 -0.2546 -0.0348  0.0000  0.0000  0.0000  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 =  0.3178  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0661  0.0215 -0.0636  0.1084  0.9896      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3178  v = -0.0661  0.0215 -0.0637  0.1083  0.9896  0.0000  0.0000  0.0000  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 =  0.6177  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.2365  0.0164  0.5204 -0.8087  0.1374      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6177  v =  0.2364  0.0164  0.5204 -0.8088  0.1374  0.0000  0.0000  0.0000  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 =  0.6407  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8053 -0.5492  0.0498 -0.2171 -0.0149      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6407  v = -0.8054 -0.5492  0.0498 -0.2171 -0.0149  0.0000  0.0000  0.0000  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 =  25  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5378  0.1544 -0.0233 -0.0041 -0.0129
  0.1544  0.4039  0.0053 -0.0383 -0.0007
 -0.0233  0.0053  0.3754 -0.1390  0.0217
 -0.0041 -0.0383 -0.1390  0.5215 -0.0311
 -0.0129 -0.0007  0.0217 -0.0311  0.3243
 
spin component  2
 
  0.5378  0.1544 -0.0233 -0.0041 -0.0129
  0.1544  0.4039  0.0053 -0.0383 -0.0007
 -0.0233  0.0053  0.3754 -0.1390  0.0217
 -0.0041 -0.0383 -0.1390  0.5215 -0.0311
 -0.0129 -0.0007  0.0217 -0.0311  0.3243
 
 occupancies and eigenvectors
 
  o =  0.2892  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0113 -0.1181 -0.8454 -0.5176  0.0582      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2892  v = -0.0114 -0.1181 -0.8454 -0.5176  0.0578  0.0000  0.0000  0.0000  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 =  0.2985  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5468 -0.8200  0.1344 -0.0333  0.0974      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2985  v =  0.5468 -0.8200  0.1343 -0.0333  0.0976  0.0000  0.0000  0.0000  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 =  0.3190  v =  0.0119 -0.0976  0.0350 -0.1451 -0.9839  0.0000  0.0000  0.0000  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 =  0.3190  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0117 -0.0975  0.0347 -0.1452 -0.9839      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6107  v =  0.3292  0.0888 -0.5046  0.7811 -0.1380  0.0000  0.0000  0.0000  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 =  0.6107  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.3293  0.0888 -0.5045  0.7811 -0.1380      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6454  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7696 -0.5444 -0.1074  0.3159 -0.0057      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6454  v = -0.7696 -0.5444 -0.1074  0.3159 -0.0057  0.0000  0.0000  0.0000  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 =  26  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5362  0.1482 -0.0222  0.0013 -0.0113
  0.1482  0.4065  0.0098 -0.0327 -0.0030
 -0.0222  0.0098  0.3813 -0.1440  0.0211
  0.0013 -0.0327 -0.1440  0.5220 -0.0338
 -0.0113 -0.0030  0.0211 -0.0338  0.3203
 
spin component  2
 
  0.5362  0.1482 -0.0222  0.0013 -0.0113
  0.1482  0.4065  0.0098 -0.0327 -0.0030
 -0.0222  0.0098  0.3813 -0.1439  0.0211
  0.0013 -0.0327 -0.1439  0.5221 -0.0338
 -0.0113 -0.0030  0.0211 -0.0338  0.3203
 
 occupancies and eigenvectors
 
  o =  0.2899  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1291  0.0907 -0.8433 -0.5131 -0.0252      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2899  v = -0.1286  0.0899 -0.8433 -0.5134 -0.0260  0.0000  0.0000  0.0000  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 =  0.3059  v = -0.5214  0.8251  0.0540  0.1808  0.1080  0.0000  0.0000  0.0000  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 =  0.3059  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5212  0.8250  0.0549  0.1814  0.1082      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3147  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0937 -0.0804 -0.0999  0.0780  0.9842      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3147  v =  0.0935 -0.0802 -0.1004  0.0777  0.9842  0.0000  0.0000  0.0000  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 =  0.6191  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.3426  0.0984 -0.5076  0.7723 -0.1373      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6191  v =  0.3424  0.0984 -0.5077  0.7723 -0.1373  0.0000  0.0000  0.0000  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 =  0.6368  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7652 -0.5431 -0.1346  0.3183 -0.0104      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6368  v = -0.7653 -0.5431 -0.1346  0.3181 -0.0104  0.0000  0.0000  0.0000  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 =  27  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  6.1320 -7.9985  9.9720  5.1366 -1.5481
 -7.9985 11.2215-13.7153 -6.9893  2.1083
  9.9720-13.7153 17.1305  8.6130 -2.6035
  5.1366 -6.9893  8.6130  4.6441 -1.3773
 -1.5481  2.1083 -2.6035 -1.3773  0.5186
 
spin component  2
 
  0.2072  0.0820 -0.0441  0.0155  0.0005
  0.0820  0.1381  0.0032  0.0204 -0.0103
 -0.0441  0.0032  0.1180 -0.0734  0.0235
  0.0155  0.0204 -0.0734  0.1874 -0.0333
  0.0005 -0.0103  0.0235 -0.0333  0.0992
 
 occupancies and eigenvectors
 
  o =  0.0468  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.4007 -0.4807  0.6783  0.3348 -0.1899      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0870  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0773  0.1272  0.1803  0.4100  0.8816      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0993  v = -0.1076  0.1772  0.1452  0.3876  0.8864  0.0000  0.0000  0.0000  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 =  0.1074  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.3689  0.6772  0.4975  0.2171 -0.3328      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.1206  v = -0.3300  0.6451  0.5453  0.2247 -0.3565  0.0000  0.0000  0.0000  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 =  0.2143  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5090  0.3531  0.3436 -0.6661  0.2332      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2310  v =  0.5058  0.3287  0.3497 -0.6774  0.2346  0.0000  0.0000  0.0000  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 =  0.2943  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.6620 -0.4117  0.3766 -0.4784  0.1468      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3170  v =  0.6868  0.3988 -0.3484  0.4755 -0.1472  0.0000  0.0000  0.0000  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 = 38.8788  v = -0.3899  0.5342 -0.6618 -0.3381  0.1021  0.0000  0.0000  0.0000  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 =  28  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5341  0.1460 -0.0226  0.0047 -0.0094
  0.1460  0.4044  0.0160 -0.0391  0.0006
 -0.0226  0.0160  0.3830 -0.1456  0.0253
  0.0047 -0.0391 -0.1456  0.5246 -0.0406
 -0.0094  0.0006  0.0253 -0.0406  0.3196
 
spin component  2
 
  0.5342  0.1459 -0.0227  0.0047 -0.0094
  0.1459  0.4047  0.0159 -0.0391  0.0006
 -0.0227  0.0159  0.3840 -0.1454  0.0253
  0.0047 -0.0391 -0.1454  0.5248 -0.0406
 -0.0094  0.0006  0.0253 -0.0406  0.3197
 
 occupancies and eigenvectors
 
  o =  0.2903  v = -0.1614  0.1548 -0.8393 -0.4953 -0.0167  0.0000  0.0000  0.0000  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 =  0.2912  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1649  0.1592 -0.8380 -0.4949 -0.0183      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3039  v = -0.5027  0.8095  0.0979  0.2459  0.1482  0.0000  0.0000  0.0000  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 =  0.3042  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5014  0.8080  0.1017  0.2491  0.1526      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3121  v =  0.1089 -0.1231 -0.1127  0.0841  0.9763  0.0000  0.0000  0.0000  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 =  0.3122  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.1107 -0.1262 -0.1153  0.0815  0.9756      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6218  v =  0.6286  0.2871 -0.4086  0.5816 -0.1312  0.0000  0.0000  0.0000  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 =  0.6221  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.6317  0.2899 -0.4075  0.5777 -0.1306      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6376  v = -0.5606 -0.4724 -0.3262  0.5906 -0.0856  0.0000  0.0000  0.0000  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 =  0.6378  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5568 -0.4710 -0.3287  0.5939 -0.0862      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  29  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5253  0.1456  0.0173 -0.0110  0.0126
  0.1456  0.4023 -0.0032  0.0269  0.0017
  0.0173 -0.0032  0.3762 -0.1492  0.0263
 -0.0110  0.0269 -0.1492  0.5379 -0.0494
  0.0126  0.0017  0.0263 -0.0494  0.3172
 
spin component  2
 
  0.5252  0.1456  0.0174 -0.0112  0.0127
  0.1456  0.3986 -0.0030  0.0253  0.0009
  0.0174 -0.0030  0.3762 -0.1491  0.0264
 -0.0112  0.0253 -0.1491  0.5376 -0.0502
  0.0127  0.0009  0.0264 -0.0502  0.3171
 
 occupancies and eigenvectors
 
  o =  0.2854  v = -0.0856  0.2082 -0.8072 -0.5291 -0.1332  0.0000  0.0000  0.0000  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 =  0.2855  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0826  0.2041 -0.8072 -0.5295 -0.1398      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3009  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5332  0.7823  0.1699  0.0550  0.2680      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3036  v = -0.5414  0.7868  0.1899  0.0517  0.2214  0.0000  0.0000  0.0000  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 =  0.3076  v =  0.0750 -0.1599 -0.2487  0.0651  0.9501  0.0000  0.0000  0.0000  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 =  0.3076  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1021  0.1985  0.2628 -0.0610 -0.9367      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6204  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7987 -0.5510  0.0882 -0.2248  0.0097      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6220  v = -0.8054 -0.5577  0.0661 -0.1899  0.0000  0.0000  0.0000  0.0000  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 =  0.6402  v =  0.2128  0.0316  0.4961 -0.8228  0.1748  0.0000  0.0000  0.0000  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 =  0.6404  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.2460  0.0574  0.4926 -0.8138  0.1766      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  30  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5360  0.1692  0.0086  0.0177  0.0020
  0.1692  0.4031 -0.0239  0.0417 -0.0093
  0.0086 -0.0239  0.3871 -0.1406  0.0438
  0.0177  0.0417 -0.1406  0.4928 -0.0407
  0.0020 -0.0093  0.0438 -0.0407  0.3362
 
spin component  2
 
  0.5361  0.1692  0.0079  0.0175  0.0016
  0.1692  0.4033 -0.0239  0.0418 -0.0095
  0.0079 -0.0239  0.3860 -0.1417  0.0425
  0.0175  0.0418 -0.1417  0.4918 -0.0418
  0.0016 -0.0095  0.0425 -0.0418  0.3349
 
 occupancies and eigenvectors
 
  o =  0.2790  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4144  0.5694  0.6238  0.3113 -0.1342      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2791  v = -0.4362  0.6048  0.5888  0.2792 -0.1390  0.0000  0.0000  0.0000  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 =  0.2888  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.3643  0.5973 -0.5291 -0.4087  0.2522      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2895  v = -0.3378  0.5608 -0.5608 -0.4152  0.2907  0.0000  0.0000  0.0000  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 =  0.3252  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0139 -0.0654  0.1021  0.3361  0.9339      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3276  v =  0.0138 -0.0723  0.1330  0.3567  0.9218  0.0000  0.0000  0.0000  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 =  0.5881  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.4507  0.1827  0.5136 -0.6796  0.1945      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.5883  v =  0.4497  0.1815  0.5150 -0.6791  0.1960  0.0000  0.0000  0.0000  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 =  0.6708  v = -0.7023 -0.5305  0.2364 -0.4015  0.0902  0.0000  0.0000  0.0000  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 =  0.6712  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7016 -0.5304  0.2382 -0.4016  0.0917      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  31  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5379  0.1526  0.0216 -0.0080  0.0157
  0.1526  0.4090 -0.0126  0.0278  0.0076
  0.0216 -0.0126  0.3792 -0.1430  0.0219
 -0.0080  0.0278 -0.1430  0.5216 -0.0334
  0.0157  0.0076  0.0219 -0.0334  0.3246
 
spin component  2
 
  0.5380  0.1526  0.0215 -0.0080  0.0157
  0.1526  0.4091 -0.0126  0.0278  0.0076
  0.0215 -0.0126  0.3794 -0.1429  0.0216
 -0.0080  0.0278 -0.1429  0.5217 -0.0335
  0.0157  0.0076  0.0216 -0.0335  0.3251
 
 occupancies and eigenvectors
 
  o =  0.2887  v = -0.1903  0.2215  0.8309  0.4726 -0.0310  0.0000  0.0000  0.0000  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 =  0.2889  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1904  0.2207  0.8306  0.4741 -0.0214      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3048  v =  0.5000 -0.7911  0.1816  0.2625  0.1492  0.0000  0.0000  0.0000  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 =  0.3048  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5001 -0.7913  0.1795  0.2617  0.1518      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3185  v = -0.1364  0.1104 -0.0743  0.0882  0.9777  0.0000  0.0000  0.0000  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 =  0.3191  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1358  0.1104 -0.0826  0.0828  0.9776      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6196  v =  0.0302 -0.1147  0.5183 -0.8366  0.1320  0.0000  0.0000  0.0000  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 =  0.6196  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0306 -0.1144  0.5184 -0.8366  0.1318      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6406  v = -0.8333 -0.5475 -0.0499  0.0049 -0.0586  0.0000  0.0000  0.0000  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 =  0.6407  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8332 -0.5476 -0.0496  0.0044 -0.0585      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  32  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5340  0.1505  0.0253 -0.0046  0.0100
  0.1505  0.4055 -0.0137  0.0305  0.0026
  0.0253 -0.0137  0.3818 -0.1459  0.0250
 -0.0046  0.0305 -0.1459  0.5187 -0.0386
  0.0100  0.0026  0.0250 -0.0386  0.3217
 
spin component  2
 
  0.5340  0.1505  0.0252 -0.0046  0.0100
  0.1505  0.4055 -0.0138  0.0305  0.0026
  0.0252 -0.0138  0.3819 -0.1459  0.0250
 -0.0046  0.0305 -0.1459  0.5187 -0.0386
  0.0100  0.0026  0.0250 -0.0386  0.3217
 
 occupancies and eigenvectors
 
  o =  0.2856  v = -0.2425  0.2801  0.8065  0.4603 -0.0186  0.0000  0.0000  0.0000  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 =  0.2857  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.2424  0.2802  0.8066  0.4602 -0.0196      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3037  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4729  0.7660 -0.2346 -0.3126 -0.1920      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3037  v = -0.4731  0.7662 -0.2346 -0.3124 -0.1911  0.0000  0.0000  0.0000  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 =  0.3148  v = -0.1351  0.1539 -0.1147  0.0754  0.9691  0.0000  0.0000  0.0000  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 =  0.3148  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1358  0.1549 -0.1142  0.0755  0.9689      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6226  v =  0.2071 -0.0017  0.5281 -0.8089  0.1546  0.0000  0.0000  0.0000  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 =  0.6226  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.2073 -0.0016  0.5281 -0.8089  0.1546      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6351  v = -0.8101 -0.5575  0.0497 -0.1748 -0.0050  0.0000  0.0000  0.0000  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 =  0.6351  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8100 -0.5574  0.0499 -0.1749 -0.0049      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
     EDDAV:  cpu time    4.1560: real time    4.1615
       DOS:  cpu time    0.0040: real time    0.0010
    CHARGE:  cpu time    0.1400: real time    0.1423
    MIXING:  cpu time    0.0040: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    5.1360: real time    5.1415

 eigenvalue-minimisations  :  3492
 total energy-change (2. order) :-0.2822363E+04  (-0.4660382E-05)
 number of electron     507.9999664 magnetization       2.0000001
 augmentation part       52.2566189 magnetization       0.5684723

 Broyden mixing:
  rms(total) = 0.21965E-01    rms(broyden)= 0.21965E-01
  rms(prec ) = 0.21965E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1704.46002184
  Ewald energy   TEWEN  =    -23930.25020506
  -Hartree energ DENC   =     -9206.68988730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.84006283
  PAW double counting   =   2700830.30888769 -2696977.44709764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6446.42746587
  atomic energy  EATOM  =     30809.84260991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2822.36307361 eV

  energy without entropy =    -2822.36307361  energy(sigma->0) =    -2822.36307361


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




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


    POTLOK:  cpu time    0.0720: real time    0.0831
    SETDIJ:  cpu time    0.7880: real time    0.7850
atom =  17  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5282  0.1503 -0.0206 -0.0063 -0.0159
  0.1503  0.4075  0.0081 -0.0328 -0.0062
 -0.0206  0.0081  0.3748 -0.1390  0.0232
 -0.0063 -0.0328 -0.1390  0.5263 -0.0327
 -0.0159 -0.0062  0.0232 -0.0327  0.3211
 
spin component  2
 
  0.5281  0.1503 -0.0206 -0.0064 -0.0159
  0.1503  0.4075  0.0081 -0.0328 -0.0062
 -0.0206  0.0081  0.3748 -0.1390  0.0232
 -0.0064 -0.0328 -0.1390  0.5263 -0.0327
 -0.0159 -0.0062  0.0232 -0.0327  0.3210
 
 occupancies and eigenvectors
 
  o =  0.2896  v =  0.1897 -0.1739  0.8433  0.4656 -0.0768  0.0000  0.0000  0.0000  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 =  0.2896  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.1917 -0.1769  0.8426  0.4650 -0.0760      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3039  v =  0.5227 -0.8095 -0.1684 -0.2064  0.0241  0.0000  0.0000  0.0000  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 =  0.3039  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5223 -0.8086 -0.1716 -0.2076  0.0278      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  0.0562  0.0308 -0.0037  0.1563  0.9856      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3147  v =  0.0579  0.0277 -0.0036  0.1558  0.9857  0.0000  0.0000  0.0000  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 =  0.6111  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.4375  0.1916 -0.4730  0.7255 -0.1478      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6112  v =  0.4368  0.1910 -0.4732  0.7260 -0.1475  0.0000  0.0000  0.0000  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 =  0.6385  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7042 -0.5264 -0.1920  0.4358 -0.0133      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6385  v = -0.7047 -0.5266 -0.1915  0.4351 -0.0132  0.0000  0.0000  0.0000  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 =  18  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5414  0.1523 -0.0209 -0.0031 -0.0132
  0.1523  0.4042  0.0106 -0.0379 -0.0016
 -0.0209  0.0106  0.3800 -0.1436  0.0219
 -0.0031 -0.0379 -0.1436  0.5168 -0.0341
 -0.0132 -0.0016  0.0219 -0.0341  0.3232
 
spin component  2
 
  0.5414  0.1523 -0.0209 -0.0031 -0.0132
  0.1523  0.4042  0.0106 -0.0379 -0.0016
 -0.0209  0.0106  0.3800 -0.1436  0.0219
 -0.0031 -0.0379 -0.1436  0.5168 -0.0341
 -0.0132 -0.0016  0.0219 -0.0341  0.3231
 
 occupancies and eigenvectors
 
  o =  0.2878  v =  0.0910 -0.0233  0.8429  0.5294  0.0217  0.0000  0.0000  0.0000  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 =  0.2878  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0907 -0.0228  0.8430  0.5293  0.0204      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3015  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5316 -0.8350  0.0004 -0.1300  0.0572      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3015  v =  0.5315 -0.8349 -0.0003 -0.1300  0.0597  0.0000  0.0000  0.0000  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 =  0.3169  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0118  0.0576 -0.0939  0.1120  0.9875      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3170  v =  0.0103  0.0598 -0.0950  0.1116  0.9873  0.0000  0.0000  0.0000  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 =  0.6130  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.3683  0.1063 -0.5087  0.7572 -0.1449      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6130  v =  0.3683  0.1064 -0.5086  0.7572 -0.1448  0.0000  0.0000  0.0000  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 =  0.6463  v = -0.7573 -0.5362 -0.1476  0.3422 -0.0125  0.0000  0.0000  0.0000  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 =  0.6463  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7573 -0.5363 -0.1475  0.3421 -0.0125      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  19  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5389  0.1531 -0.0259  0.0020 -0.0142
  0.1531  0.4032  0.0089 -0.0331 -0.0040
 -0.0259  0.0089  0.3779 -0.1428  0.0232
  0.0020 -0.0331 -0.1428  0.5186 -0.0351
 -0.0142 -0.0040  0.0232 -0.0351  0.3220
 
spin component  2
 
  0.5389  0.1531 -0.0259  0.0020 -0.0142
  0.1531  0.4032  0.0089 -0.0331 -0.0040
 -0.0259  0.0089  0.3779 -0.1428  0.0232
  0.0020 -0.0331 -0.1428  0.5186 -0.0351
 -0.0142 -0.0040  0.0232 -0.0351  0.3220
 
 occupancies and eigenvectors
 
  o =  0.2868  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.1783 -0.1592  0.8380  0.4904 -0.0110      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2868  v =  0.1782 -0.1590  0.8380  0.4904 -0.0110  0.0000  0.0000  0.0000  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 =  0.3001  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5107 -0.8191 -0.1348 -0.2218 -0.0290      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3001  v =  0.5107 -0.8192 -0.1347 -0.2217 -0.0291  0.0000  0.0000  0.0000  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 =  0.3153  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0638 -0.0150 -0.0719  0.1169  0.9884      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3153  v =  0.0639 -0.0151 -0.0718  0.1169  0.9884  0.0000  0.0000  0.0000  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 =  0.6174  v =  0.1631 -0.0297 -0.5237  0.8227 -0.1463  0.0000  0.0000  0.0000  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 =  0.6174  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.1630 -0.0297 -0.5237  0.8227 -0.1463      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6410  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8227 -0.5501 -0.0115  0.1407  0.0273      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6410  v = -0.8226 -0.5501 -0.0115  0.1408  0.0273  0.0000  0.0000  0.0000  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 =  20  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5341  0.1529 -0.0224  0.0006 -0.0115
  0.1529  0.4047  0.0106 -0.0309 -0.0030
 -0.0224  0.0106  0.3786 -0.1432  0.0237
  0.0006 -0.0309 -0.1432  0.5225 -0.0357
 -0.0115 -0.0030  0.0237 -0.0357  0.3225
 
spin component  2
 
  0.5341  0.1529 -0.0224  0.0006 -0.0115
  0.1529  0.4047  0.0106 -0.0309 -0.0029
 -0.0224  0.0106  0.3786 -0.1432  0.0237
  0.0006 -0.0309 -0.1432  0.5225 -0.0357
 -0.0115 -0.0029  0.0237 -0.0357  0.3225
 
 occupancies and eigenvectors
 
  o =  0.2876  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.2260 -0.2486  0.8202  0.4621 -0.0313      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2876  v =  0.2258 -0.2483  0.8202  0.4621 -0.0313  0.0000  0.0000  0.0000  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 =  0.3013  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.4979 -0.7928 -0.2292 -0.2651 -0.0289      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3013  v =  0.4980 -0.7928 -0.2289 -0.2649 -0.0290  0.0000  0.0000  0.0000  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 =  0.3159  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0619 -0.0228 -0.0578  0.1269  0.9880      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3159  v =  0.0620 -0.0229 -0.0578  0.1269  0.9880  0.0000  0.0000  0.0000  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 =  0.6189  v =  0.3010  0.0780 -0.5093  0.7887 -0.1481  0.0000  0.0000  0.0000  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 =  0.6189  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.3011  0.0780 -0.5093  0.7887 -0.1481      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6387  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7788 -0.5506 -0.1100  0.2796 -0.0062      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6387  v = -0.7788 -0.5506 -0.1100  0.2796 -0.0062  0.0000  0.0000  0.0000  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 =  21  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5451  0.1600  0.0224  0.0033  0.0105
  0.1600  0.4099 -0.0104  0.0375  0.0012
  0.0224 -0.0104  0.3774 -0.1404  0.0228
  0.0033  0.0375 -0.1404  0.5239 -0.0324
  0.0105  0.0012  0.0228 -0.0324  0.3235
 
spin component  2
 
  0.5451  0.1600  0.0224  0.0034  0.0106
  0.1600  0.4099 -0.0104  0.0376  0.0012
  0.0224 -0.0104  0.3774 -0.1404  0.0228
  0.0034  0.0376 -0.1404  0.5239 -0.0324
  0.0106  0.0012  0.0228 -0.0324  0.3235
 
 occupancies and eigenvectors
 
  o =  0.2900  v = -0.1922  0.1831  0.8402  0.4685 -0.0646  0.0000  0.0000  0.0000  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 -0.1923  0.1831  0.8402  0.4685 -0.0646      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3002  v = -0.5130  0.8105 -0.1649 -0.2266  0.0356  0.0000  0.0000  0.0000  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 =  0.3002  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5130  0.8106 -0.1649 -0.2267  0.0352      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3179  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0313 -0.0223 -0.0113  0.1523  0.9875      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3179  v = -0.0310 -0.0227 -0.0112  0.1525  0.9875  0.0000  0.0000  0.0000  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 =  0.6149  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.3076  0.0706  0.5064 -0.7903  0.1391      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6149  v =  0.3069  0.0701  0.5065 -0.7906  0.1390  0.0000  0.0000  0.0000  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 =  0.6568  v = -0.7776 -0.5514  0.1015 -0.2844  0.0080  0.0000  0.0000  0.0000  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 =  0.6568  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7774 -0.5514  0.1018 -0.2851  0.0080      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  22  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5317  0.1454  0.0245  0.0068  0.0085
  0.1454  0.4013 -0.0079  0.0323  0.0036
  0.0245 -0.0079  0.3807 -0.1437  0.0225
  0.0068  0.0323 -0.1437  0.5206 -0.0345
  0.0085  0.0036  0.0225 -0.0345  0.3198
 
spin component  2
 
  0.5317  0.1454  0.0245  0.0068  0.0085
  0.1454  0.4014 -0.0079  0.0323  0.0036
  0.0245 -0.0079  0.3808 -0.1437  0.0225
  0.0068  0.0323 -0.1437  0.5206 -0.0345
  0.0085  0.0036  0.0225 -0.0345  0.3198
 
 occupancies and eigenvectors
 
  o =  0.2876  v = -0.2027  0.1787  0.8289  0.4893 -0.0214  0.0000  0.0000  0.0000  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 =  0.2877  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.2026  0.1786  0.8289  0.4893 -0.0216      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3047  v = -0.4742  0.7921 -0.1495 -0.2438 -0.2567  0.0000  0.0000  0.0000  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 =  0.3047  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4742  0.7922 -0.1494 -0.2437 -0.2568      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3144  v = -0.1685  0.2098 -0.0991  0.0634  0.9559  0.0000  0.0000  0.0000  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 =  0.3144  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1686  0.2098 -0.0990  0.0635  0.9559      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6130  v =  0.4937  0.2198  0.4779 -0.6796  0.1334  0.0000  0.0000  0.0000  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 =  0.6131  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.4929  0.2193  0.4782 -0.6800  0.1335      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6343  v = -0.6797 -0.4983  0.2288 -0.4851  0.0454  0.0000  0.0000  0.0000  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 =  0.6344  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.6802 -0.4985  0.2282 -0.4844  0.0453      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  23  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5374  0.1517  0.0219 -0.0029  0.0134
  0.1517  0.4051 -0.0085  0.0324  0.0037
  0.0219 -0.0085  0.3768 -0.1423  0.0219
 -0.0029  0.0324 -0.1423  0.5205 -0.0338
  0.0134  0.0037  0.0219 -0.0338  0.3211
 
spin component  2
 
  0.5374  0.1517  0.0219 -0.0029  0.0134
  0.1517  0.4052 -0.0085  0.0324  0.0037
  0.0219 -0.0085  0.3769 -0.1423  0.0220
 -0.0029  0.0324 -0.1423  0.5205 -0.0338
  0.0134  0.0037  0.0220 -0.0338  0.3213
 
 occupancies and eigenvectors
 
  o =  0.2880  v = -0.0952  0.0435  0.8517  0.5134 -0.0049  0.0000  0.0000  0.0000  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 -0.0949  0.0436  0.8521  0.5128 -0.0104      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3020  v = -0.5351  0.8320 -0.0156 -0.1441 -0.0229  0.0000  0.0000  0.0000  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 =  0.3021  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5351  0.8320 -0.0158 -0.1441 -0.0217      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3150  v = -0.0573  0.0087 -0.0691  0.1127  0.9895  0.0000  0.0000  0.0000  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 =  0.3152  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0571  0.0079 -0.0645  0.1160  0.9895      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6168  v =  0.2100  0.0069  0.5169 -0.8178  0.1413  0.0000  0.0000  0.0000  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 =  0.6168  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.2095  0.0066  0.5169 -0.8178  0.1416      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6391  v = -0.8107 -0.5530  0.0491 -0.1849 -0.0176  0.0000  0.0000  0.0000  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 =  0.6392  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8108 -0.5530  0.0487 -0.1844 -0.0176      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  24  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5387  0.1517  0.0279  0.0002  0.0132
  0.1517  0.4036 -0.0090  0.0348  0.0039
  0.0279 -0.0090  0.3786 -0.1422  0.0215
  0.0002  0.0348 -0.1422  0.5215 -0.0322
  0.0132  0.0039  0.0215 -0.0322  0.3235
 
spin component  2
 
  0.5387  0.1517  0.0279  0.0002  0.0132
  0.1517  0.4036 -0.0090  0.0348  0.0039
  0.0279 -0.0090  0.3786 -0.1422  0.0215
  0.0002  0.0348 -0.1422  0.5215 -0.0322
  0.0132  0.0039  0.0215 -0.0322  0.3235
 
 occupancies and eigenvectors
 
  o =  0.2878  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.2170  0.2076  0.8291  0.4713 -0.0174      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2878  v = -0.2168  0.2073  0.8291  0.4715 -0.0172  0.0000  0.0000  0.0000  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 =  0.3020  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4940  0.8091 -0.1878 -0.2548 -0.0347      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3020  v = -0.4941  0.8092 -0.1875 -0.2546 -0.0348  0.0000  0.0000  0.0000  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 =  0.3178  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0661  0.0215 -0.0636  0.1084  0.9896      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3178  v = -0.0661  0.0215 -0.0637  0.1083  0.9896  0.0000  0.0000  0.0000  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 =  0.6177  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.2365  0.0164  0.5204 -0.8087  0.1374      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6177  v =  0.2364  0.0164  0.5204 -0.8088  0.1374  0.0000  0.0000  0.0000  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 =  0.6407  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8053 -0.5492  0.0498 -0.2171 -0.0149      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6407  v = -0.8054 -0.5492  0.0498 -0.2171 -0.0149  0.0000  0.0000  0.0000  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 =  25  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5378  0.1544 -0.0233 -0.0041 -0.0129
  0.1544  0.4039  0.0053 -0.0383 -0.0007
 -0.0233  0.0053  0.3754 -0.1390  0.0217
 -0.0041 -0.0383 -0.1390  0.5215 -0.0311
 -0.0129 -0.0007  0.0217 -0.0311  0.3243
 
spin component  2
 
  0.5378  0.1544 -0.0233 -0.0041 -0.0129
  0.1544  0.4039  0.0053 -0.0383 -0.0007
 -0.0233  0.0053  0.3754 -0.1390  0.0217
 -0.0041 -0.0383 -0.1390  0.5215 -0.0311
 -0.0129 -0.0007  0.0217 -0.0311  0.3243
 
 occupancies and eigenvectors
 
  o =  0.2892  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0114 -0.1181 -0.8454 -0.5176  0.0582      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2892  v = -0.0114 -0.1180 -0.8454 -0.5176  0.0578  0.0000  0.0000  0.0000  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 =  0.2985  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5468 -0.8200  0.1343 -0.0334  0.0974      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2985  v =  0.5468 -0.8200  0.1342 -0.0334  0.0976  0.0000  0.0000  0.0000  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 =  0.3190  v =  0.0118 -0.0975  0.0350 -0.1451 -0.9839  0.0000  0.0000  0.0000  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 =  0.3190  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0117 -0.0974  0.0347 -0.1452 -0.9839      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6107  v =  0.3292  0.0887 -0.5046  0.7811 -0.1380  0.0000  0.0000  0.0000  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 =  0.6107  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.3292  0.0888 -0.5045  0.7811 -0.1380      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6454  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7696 -0.5444 -0.1074  0.3159 -0.0057      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6454  v = -0.7696 -0.5444 -0.1074  0.3159 -0.0057  0.0000  0.0000  0.0000  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 =  26  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5362  0.1482 -0.0222  0.0013 -0.0113
  0.1482  0.4065  0.0098 -0.0327 -0.0030
 -0.0222  0.0098  0.3813 -0.1440  0.0211
  0.0013 -0.0327 -0.1440  0.5220 -0.0338
 -0.0113 -0.0030  0.0211 -0.0338  0.3203
 
spin component  2
 
  0.5362  0.1482 -0.0222  0.0013 -0.0113
  0.1482  0.4065  0.0098 -0.0327 -0.0030
 -0.0222  0.0098  0.3813 -0.1439  0.0211
  0.0013 -0.0327 -0.1439  0.5221 -0.0338
 -0.0113 -0.0030  0.0211 -0.0338  0.3203
 
 occupancies and eigenvectors
 
  o =  0.2899  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1291  0.0907 -0.8433 -0.5131 -0.0252      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2899  v = -0.1286  0.0899 -0.8433 -0.5134 -0.0260  0.0000  0.0000  0.0000  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 =  0.3059  v = -0.5214  0.8251  0.0540  0.1808  0.1080  0.0000  0.0000  0.0000  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 =  0.3059  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5212  0.8250  0.0549  0.1814  0.1082      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3147  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0937 -0.0804 -0.0999  0.0780  0.9842      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3147  v =  0.0935 -0.0802 -0.1004  0.0777  0.9842  0.0000  0.0000  0.0000  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 =  0.6191  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.3426  0.0984 -0.5076  0.7723 -0.1373      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6191  v =  0.3424  0.0983 -0.5077  0.7723 -0.1373  0.0000  0.0000  0.0000  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 =  0.6368  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7652 -0.5431 -0.1346  0.3183 -0.0104      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6368  v = -0.7653 -0.5431 -0.1346  0.3181 -0.0104  0.0000  0.0000  0.0000  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 =  27  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  6.1317 -7.9982  9.9721  5.1364 -1.5479
 -7.9982 11.2209-13.7154 -6.9890  2.1080
  9.9721-13.7154 17.1316  8.6131 -2.6032
  5.1364 -6.9890  8.6131  4.6440 -1.3771
 -1.5479  2.1080 -2.6032 -1.3771  0.5185
 
spin component  2
 
  0.2073  0.0818 -0.0441  0.0156  0.0004
  0.0818  0.1384  0.0033  0.0202 -0.0101
 -0.0441  0.0033  0.1174 -0.0735  0.0233
  0.0156  0.0202 -0.0735  0.1875 -0.0334
  0.0004 -0.0101  0.0233 -0.0334  0.0992
 
 occupancies and eigenvectors
 
  o =  0.0468  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.3980 -0.4751  0.6841  0.3377 -0.1840      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0869  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0807  0.1312  0.1747  0.4071  0.8832      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0993  v = -0.1076  0.1772  0.1452  0.3876  0.8864  0.0000  0.0000  0.0000  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 =  0.1074  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.3715  0.6801  0.4931  0.2152 -0.3317      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.1206  v = -0.3300  0.6451  0.5453  0.2247 -0.3566  0.0000  0.0000  0.0000  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 =  0.2143  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5081  0.3542  0.3424 -0.6669  0.2334      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2310  v =  0.5058  0.3287  0.3497 -0.6774  0.2346  0.0000  0.0000  0.0000  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 =  0.2943  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.6625 -0.4112  0.3758 -0.4788  0.1469      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3170  v =  0.6868  0.3988 -0.3484  0.4755 -0.1472  0.0000  0.0000  0.0000  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 = 38.8788  v = -0.3898  0.5341 -0.6618 -0.3381  0.1021  0.0000  0.0000  0.0000  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 =  28  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5341  0.1460 -0.0226  0.0047 -0.0094
  0.1460  0.4044  0.0160 -0.0391  0.0006
 -0.0226  0.0160  0.3830 -0.1456  0.0253
  0.0047 -0.0391 -0.1456  0.5246 -0.0406
 -0.0094  0.0006  0.0253 -0.0406  0.3196
 
spin component  2
 
  0.5342  0.1459 -0.0227  0.0047 -0.0094
  0.1459  0.4047  0.0159 -0.0391  0.0006
 -0.0227  0.0159  0.3840 -0.1454  0.0253
  0.0047 -0.0391 -0.1454  0.5248 -0.0405
 -0.0094  0.0006  0.0253 -0.0405  0.3197
 
 occupancies and eigenvectors
 
  o =  0.2903  v = -0.1614  0.1548 -0.8393 -0.4953 -0.0167  0.0000  0.0000  0.0000  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 =  0.2912  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1649  0.1592 -0.8380 -0.4949 -0.0183      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3039  v = -0.5027  0.8095  0.0979  0.2459  0.1482  0.0000  0.0000  0.0000  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 =  0.3042  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5014  0.8080  0.1017  0.2491  0.1526      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3121  v =  0.1089 -0.1231 -0.1127  0.0841  0.9763  0.0000  0.0000  0.0000  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 =  0.3122  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.1107 -0.1262 -0.1153  0.0816  0.9756      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6218  v =  0.6286  0.2870 -0.4086  0.5816 -0.1312  0.0000  0.0000  0.0000  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 =  0.6221  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.6317  0.2899 -0.4075  0.5777 -0.1306      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6376  v = -0.5606 -0.4724 -0.3261  0.5906 -0.0856  0.0000  0.0000  0.0000  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 =  0.6378  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5568 -0.4710 -0.3287  0.5939 -0.0862      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  29  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5253  0.1456  0.0173 -0.0110  0.0126
  0.1456  0.4023 -0.0032  0.0269  0.0017
  0.0173 -0.0032  0.3762 -0.1492  0.0263
 -0.0110  0.0269 -0.1492  0.5379 -0.0494
  0.0126  0.0017  0.0263 -0.0494  0.3172
 
spin component  2
 
  0.5252  0.1456  0.0174 -0.0112  0.0127
  0.1456  0.3986 -0.0030  0.0253  0.0009
  0.0174 -0.0030  0.3762 -0.1491  0.0264
 -0.0112  0.0253 -0.1491  0.5376 -0.0502
  0.0127  0.0009  0.0264 -0.0502  0.3171
 
 occupancies and eigenvectors
 
  o =  0.2854  v = -0.0856  0.2082 -0.8072 -0.5291 -0.1332  0.0000  0.0000  0.0000  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 =  0.2855  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0826  0.2041 -0.8072 -0.5295 -0.1398      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3009  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.5332  0.7823  0.1699  0.0550  0.2679      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3036  v = -0.5414  0.7869  0.1900  0.0517  0.2212  0.0000  0.0000  0.0000  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 =  0.3076  v =  0.0749 -0.1598 -0.2487  0.0651  0.9501  0.0000  0.0000  0.0000  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 =  0.3076  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1021  0.1984  0.2628 -0.0610 -0.9367      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6204  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7987 -0.5510  0.0882 -0.2248  0.0097      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6220  v = -0.8054 -0.5577  0.0661 -0.1899  0.0000  0.0000  0.0000  0.0000  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 =  0.6402  v =  0.2128  0.0316  0.4961 -0.8228  0.1748  0.0000  0.0000  0.0000  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 =  0.6404  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.2460  0.0574  0.4926 -0.8138  0.1766      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  30  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5360  0.1692  0.0086  0.0177  0.0020
  0.1692  0.4031 -0.0239  0.0417 -0.0093
  0.0086 -0.0239  0.3871 -0.1406  0.0438
  0.0177  0.0417 -0.1406  0.4928 -0.0407
  0.0020 -0.0093  0.0438 -0.0407  0.3362
 
spin component  2
 
  0.5361  0.1692  0.0079  0.0175  0.0015
  0.1692  0.4033 -0.0239  0.0418 -0.0095
  0.0079 -0.0239  0.3860 -0.1417  0.0425
  0.0175  0.0418 -0.1417  0.4918 -0.0418
  0.0015 -0.0095  0.0425 -0.0418  0.3349
 
 occupancies and eigenvectors
 
  o =  0.2790  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4145  0.5694  0.6237  0.3113 -0.1342      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2792  v = -0.4361  0.6048  0.5888  0.2793 -0.1390  0.0000  0.0000  0.0000  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 =  0.2888  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.3643  0.5973 -0.5291 -0.4087  0.2522      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.2895  v = -0.3378  0.5609 -0.5608 -0.4152  0.2906  0.0000  0.0000  0.0000  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 =  0.3252  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0139 -0.0654  0.1021  0.3361  0.9339      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3276  v =  0.0138 -0.0724  0.1330  0.3567  0.9218  0.0000  0.0000  0.0000  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 =  0.5881  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.4507  0.1827  0.5136 -0.6796  0.1945      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.5883  v =  0.4497  0.1815  0.5150 -0.6791  0.1960  0.0000  0.0000  0.0000  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 =  0.6708  v = -0.7023 -0.5305  0.2364 -0.4015  0.0902  0.0000  0.0000  0.0000  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 =  0.6712  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.7016 -0.5304  0.2382 -0.4016  0.0917      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  31  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5379  0.1526  0.0216 -0.0080  0.0157
  0.1526  0.4090 -0.0126  0.0278  0.0076
  0.0216 -0.0126  0.3792 -0.1430  0.0219
 -0.0080  0.0278 -0.1430  0.5216 -0.0334
  0.0157  0.0076  0.0219 -0.0334  0.3246
 
spin component  2
 
  0.5380  0.1526  0.0215 -0.0080  0.0157
  0.1526  0.4091 -0.0126  0.0278  0.0076
  0.0215 -0.0126  0.3794 -0.1429  0.0216
 -0.0080  0.0278 -0.1429  0.5217 -0.0335
  0.0157  0.0076  0.0216 -0.0335  0.3251
 
 occupancies and eigenvectors
 
  o =  0.2887  v = -0.1903  0.2215  0.8309  0.4726 -0.0310  0.0000  0.0000  0.0000  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 =  0.2889  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1904  0.2207  0.8306  0.4741 -0.0214      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3048  v =  0.5000 -0.7911  0.1816  0.2625  0.1492  0.0000  0.0000  0.0000  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 =  0.3048  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5001 -0.7913  0.1795  0.2617  0.1518      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3185  v = -0.1364  0.1104 -0.0743  0.0882  0.9777  0.0000  0.0000  0.0000  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 =  0.3191  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1358  0.1104 -0.0826  0.0828  0.9776      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6196  v =  0.0301 -0.1147  0.5183 -0.8366  0.1320  0.0000  0.0000  0.0000  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 =  0.6196  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0306 -0.1144  0.5184 -0.8366  0.1318      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6406  v = -0.8333 -0.5475 -0.0499  0.0049 -0.0586  0.0000  0.0000  0.0000  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 =  0.6407  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8332 -0.5476 -0.0496  0.0044 -0.0585      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
atom =  32  type =  3  l = 2
 
 onsite density matrix
 
spin component  1
 
  0.5340  0.1505  0.0253 -0.0046  0.0100
  0.1505  0.4055 -0.0137  0.0305  0.0026
  0.0253 -0.0137  0.3818 -0.1459  0.0250
 -0.0046  0.0305 -0.1459  0.5187 -0.0386
  0.0100  0.0026  0.0250 -0.0386  0.3217
 
spin component  2
 
  0.5340  0.1505  0.0252 -0.0046  0.0100
  0.1505  0.4055 -0.0138  0.0305  0.0026
  0.0252 -0.0138  0.3819 -0.1459  0.0250
 -0.0046  0.0305 -0.1459  0.5187 -0.0386
  0.0100  0.0026  0.0250 -0.0386  0.3217
 
 occupancies and eigenvectors
 
  o =  0.2856  v = -0.2426  0.2802  0.8065  0.4603 -0.0186  0.0000  0.0000  0.0000  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 =  0.2857  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.2424  0.2803  0.8066  0.4602 -0.0196      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3037  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.4729  0.7660 -0.2346 -0.3126 -0.1920      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.3037  v = -0.4731  0.7662 -0.2346 -0.3124 -0.1911  0.0000  0.0000  0.0000  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 =  0.3148  v = -0.1351  0.1539 -0.1147  0.0754  0.9691  0.0000  0.0000  0.0000  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 =  0.3148  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.1358  0.1549 -0.1142  0.0755  0.9689      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6226  v =  0.2071 -0.0017  0.5281 -0.8089  0.1546  0.0000  0.0000  0.0000  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 =  0.6226  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.2072 -0.0016  0.5281 -0.8089  0.1546      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.6351  v = -0.8101 -0.5575  0.0496 -0.1748 -0.0050  0.0000  0.0000  0.0000  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 =  0.6351  v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.8101 -0.5574  0.0498 -0.1748 -0.0049      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
     EDDAV:  cpu time    4.0640: real time    4.0687
       DOS:  cpu time    0.0000: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    4.9240: real time    4.9377

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.7260125E-05  (-0.4401144E-05)
 number of electron     507.9999664 magnetization       2.0000001
 augmentation part       52.2566189 magnetization       0.5684723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1704.46002184
  Ewald energy   TEWEN  =    -23930.25020506
  -Hartree energ DENC   =     -9206.68973859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.84009908
  PAW double counting   =   2700830.39828598 -2696977.53661756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6446.42753647
  atomic energy  EATOM  =     30809.84260991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2822.36308087 eV

  energy without entropy =    -2822.36308087  energy(sigma->0) =    -2822.36308087


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




 average (electrostatic) potential at core
  the test charge radii are     0.9748  1.3152  1.1823  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -24.7852       2 -24.8005       3 -24.8769       4 -24.8574       5 -24.5258
       6 -24.5654       7 -24.7595       8 -24.7258       9 -42.2692      10 -42.5281
      11 -42.4909      12 -42.2992      13 -42.5005      14 -42.4827      15 -42.1355
      16 -42.5061      17 -44.1686      18 -44.1697      19 -44.1420      20 -44.1467
      21 -44.0984      22 -44.1440      23 -44.1732      24 -44.1476      25 -44.1355
      26 -44.1445      27 -33.9782      28 -44.0310      29 -44.0191      30 -43.9063
      31 -44.0880      32 -44.1833      33 -71.8144      34 -71.9146      35 -71.9462
      36 -71.8829      37 -71.9461      38 -71.8190      39 -71.2782      40 -71.7798
      41 -71.7960      42 -71.8189      43 -71.8369      44 -71.8090      45 -71.8517
      46 -71.7467      47 -71.8133      48 -72.0852      49 -72.1296      50 -72.0466
      51 -72.0824      52 -72.0423      53 -72.0716      54 -72.0745      55 -72.0847
      56 -71.8603      57 -71.8264      58 -71.8788      59 -71.8604      60 -71.8640
      61 -71.8586      62 -71.8526      63 -71.8080      64 -71.9269      65 -71.9047
      66 -71.9442      67 -71.9400      68 -71.9611      69 -71.9383      70 -71.9100
      71 -71.9248      72 -71.1284      73 -71.6729      74 -71.8260      75 -71.8231
      76 -71.8232      77 -71.8075      78 -71.5749      79 -71.6766      80 -72.0543
      81 -72.0851      82 -70.5992      83 -71.9827      84 -71.8295      85 -71.9050
      86 -72.0569      87 -72.1204      88 -71.7329      89 -70.9657      90 -71.8712
      91 -71.8514      92 -71.8354      93 -71.8856      94 -71.5727      95 -71.6969
      96 -30.5515
 
 
 
 E-fermi :   2.8765     XC(G=0): -10.9336     alpha+bet :-10.9268


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1   -4169.2078      1.00000
      2    -103.3792      1.00000
      3     -16.1979      1.00000
      4     -16.0196      1.00000
      5     -15.9207      1.00000
      6     -15.7289      1.00000
      7     -15.5450      1.00000
      8     -15.5412      1.00000
      9     -15.4904      1.00000
     10     -15.4773      1.00000
     11     -15.4147      1.00000
     12     -15.4106      1.00000
     13     -15.2931      1.00000
     14     -15.2726      1.00000
     15     -15.2268      1.00000
     16     -15.2043      1.00000
     17     -15.1940      1.00000
     18     -15.1645      1.00000
     19     -15.1239      1.00000
     20     -15.1070      1.00000
     21     -15.1024      1.00000
     22     -15.0908      1.00000
     23     -15.0677      1.00000
     24     -15.0445      1.00000
     25     -15.0352      1.00000
     26     -14.9927      1.00000
     27     -14.9481      1.00000
     28     -14.9303      1.00000
     29     -14.9249      1.00000
     30     -14.8972      1.00000
     31     -14.8626      1.00000
     32     -14.8486      1.00000
     33     -14.8345      1.00000
     34     -14.8222      1.00000
     35     -14.8079      1.00000
     36     -14.7405      1.00000
     37     -14.7126      1.00000
     38     -14.6961      1.00000
     39     -14.6859      1.00000
     40     -14.6658      1.00000
     41     -14.6595      1.00000
     42     -14.6321      1.00000
     43     -14.6122      1.00000
     44     -14.5694      1.00000
     45     -14.5474      1.00000
     46     -14.5291      1.00000
     47     -14.4704      1.00000
     48     -14.4212      1.00000
     49     -14.3935      1.00000
     50     -14.3765      1.00000
     51     -14.3742      1.00000
     52     -14.3627      1.00000
     53     -14.3594      1.00000
     54     -14.3466      1.00000
     55     -14.3434      1.00000
     56     -14.3347      1.00000
     57     -14.3063      1.00000
     58     -14.3008      1.00000
     59     -14.2616      1.00000
     60     -14.2211      1.00000
     61     -14.1868      1.00000
     62     -14.1375      1.00000
     63     -13.9879      1.00000
     64     -13.6508      1.00000
     65     -13.4590      1.00000
     66      -3.8557      1.00000
     67      -3.8102      1.00000
     68      -3.7224      1.00000
     69      -3.7071      1.00000
     70      -3.6546      1.00000
     71      -3.6451      1.00000
     72      -3.6075      1.00000
     73      -3.5567      1.00000
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    316       7.2998      0.00000
    317       7.3168      0.00000
    318       7.3343      0.00000
    319       7.3599      0.00000
    320       7.4024      0.00000
    321       7.4674      0.00000
    322       7.5023      0.00000
    323       7.5354      0.00000
    324       7.6100      0.00000
    325       8.1931      0.00000
    326       8.3232      0.00000
    327       8.5660      0.00000
    328       8.6010      0.00000
    329       8.6344      0.00000
    330       8.7256      0.00000
    331       8.7380      0.00000
    332       8.8045      0.00000
    333       8.8108      0.00000
    334       8.8310      0.00000
    335       8.8445      0.00000
    336       8.9020      0.00000
    337       8.9599      0.00000
    338       9.0070      0.00000
    339       9.0664      0.00000
    340       9.1499      0.00000
    341       9.1796      0.00000
    342       9.1955      0.00000
    343       9.2336      0.00000
    344       9.3672      0.00000
    345       9.4327      0.00000
    346       9.4723      0.00000
    347       9.5154      0.00000
    348       9.5558      0.00000
    349       9.5718      0.00000
    350       9.6120      0.00000
    351       9.6280      0.00000
    352       9.7115      0.00000
    353       9.7531      0.00000
    354       9.8060      0.00000
    355       9.8214      0.00000
    356       9.9129      0.00000
    357       9.9419      0.00000
    358      10.0333      0.00000
    359      10.0996      0.00000
    360      10.1935      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1   -4169.3415      1.00000
      2    -103.3795      1.00000
      3     -16.0213      1.00000
      4     -15.9947      1.00000
      5     -15.8646      1.00000
      6     -15.8423      1.00000
      7     -15.7746      1.00000
      8     -15.7611      1.00000
      9     -15.6709      1.00000
     10     -15.3952      1.00000
     11     -15.3315      1.00000
     12     -15.3192      1.00000
     13     -15.2849      1.00000
     14     -15.2457      1.00000
     15     -15.1867      1.00000
     16     -15.1799      1.00000
     17     -15.1659      1.00000
     18     -15.1500      1.00000
     19     -15.1147      1.00000
     20     -15.1106      1.00000
     21     -15.0467      1.00000
     22     -15.0394      1.00000
     23     -15.0344      1.00000
     24     -15.0237      1.00000
     25     -15.0213      1.00000
     26     -15.0009      1.00000
     27     -14.9916      1.00000
     28     -14.9483      1.00000
     29     -14.9167      1.00000
     30     -14.8734      1.00000
     31     -14.8516      1.00000
     32     -14.8435      1.00000
     33     -14.8271      1.00000
     34     -14.7732      1.00000
     35     -14.7291      1.00000
     36     -14.7010      1.00000
     37     -14.6924      1.00000
     38     -14.6800      1.00000
     39     -14.6700      1.00000
     40     -14.6584      1.00000
     41     -14.6457      1.00000
     42     -14.6435      1.00000
     43     -14.6296      1.00000
     44     -14.5991      1.00000
     45     -14.5801      1.00000
     46     -14.5601      1.00000
     47     -14.5380      1.00000
     48     -14.5075      1.00000
     49     -14.4867      1.00000
     50     -14.4121      1.00000
     51     -14.3975      1.00000
     52     -14.3665      1.00000
     53     -14.3411      1.00000
     54     -14.3390      1.00000
     55     -14.3312      1.00000
     56     -14.3024      1.00000
     57     -14.2708      1.00000
     58     -14.2607      1.00000
     59     -14.2324      1.00000
     60     -14.2222      1.00000
     61     -14.2058      1.00000
     62     -14.1680      1.00000
     63     -14.0025      1.00000
     64     -13.6565      1.00000
     65     -13.4580      1.00000
     66      -3.7653      1.00000
     67      -3.7580      1.00000
     68      -3.7471      1.00000
     69      -3.7206      1.00000
     70      -3.6984      1.00000
     71      -3.6902      1.00000
     72      -3.6450      1.00000
     73      -3.6271      1.00000
     74      -3.4816      1.00000
     75      -3.3874      1.00000
     76      -3.3673      1.00000
     77      -3.3571      1.00000
     78      -3.3430      1.00000
     79      -3.3177      1.00000
     80      -3.2705      1.00000
     81      -3.2616      1.00000
     82      -3.2464      1.00000
     83      -3.2176      1.00000
     84      -3.2081      1.00000
     85      -3.1776      1.00000
     86      -3.1037      1.00000
     87      -3.0860      1.00000
     88      -3.0617      1.00000
     89      -3.0403      1.00000
     90      -3.0197      1.00000
     91      -2.9938      1.00000
     92      -2.9673      1.00000
     93      -2.9616      1.00000
     94      -2.9397      1.00000
     95      -2.9287      1.00000
     96      -2.8843      1.00000
     97      -2.8324      1.00000
     98      -2.8048      1.00000
     99      -2.7600      1.00000
    100      -2.7545      1.00000
    101      -2.7357      1.00000
    102      -2.7220      1.00000
    103      -2.6567      1.00000
    104      -2.6186      1.00000
    105      -2.5816      1.00000
    106      -2.5771      1.00000
    107      -2.5232      1.00000
    108      -2.5094      1.00000
    109      -2.4199      1.00000
    110      -2.3800      1.00000
    111      -2.3472      1.00000
    112      -2.3167      1.00000
    113      -2.3078      1.00000
    114      -2.2767      1.00000
    115      -2.2501      1.00000
    116      -2.2017      1.00000
    117      -2.1790      1.00000
    118      -2.1515      1.00000
    119      -2.1320      1.00000
    120      -2.0766      1.00000
    121      -1.9980      1.00000
    122      -1.9448      1.00000
    123      -1.8938      1.00000
    124      -1.8228      1.00000
    125      -1.7892      1.00000
    126      -1.7520      1.00000
    127      -1.7022      1.00000
    128      -1.6870      1.00000
    129      -1.6624      1.00000
    130      -1.6527      1.00000
    131      -1.6422      1.00000
    132      -1.6143      1.00000
    133      -1.6026      1.00000
    134      -1.5803      1.00000
    135      -1.4917      1.00000
    136      -1.4624      1.00000
    137      -1.4240      1.00000
    138      -1.3963      1.00000
    139      -1.3673      1.00000
    140      -1.3462      1.00000
    141      -1.3071      1.00000
    142      -1.2771      1.00000
    143      -1.2225      1.00000
    144      -1.2134      1.00000
    145      -1.1543      1.00000
    146      -1.0839      1.00000
    147      -1.0733      1.00000
    148      -1.0617      1.00000
    149      -1.0206      1.00000
    150      -1.0007      1.00000
    151      -0.9191      1.00000
    152      -0.8860      1.00000
    153      -0.8508      1.00000
    154      -0.8133      1.00000
    155      -0.7833      1.00000
    156      -0.7495      1.00000
    157      -0.7349      1.00000
    158      -0.7036      1.00000
    159      -0.6328      1.00000
    160      -0.6074      1.00000
    161      -0.5893      1.00000
    162      -0.5468      1.00000
    163      -0.4936      1.00000
    164      -0.4558      1.00000
    165      -0.4216      1.00000
    166      -0.4081      1.00000
    167      -0.3348      1.00000
    168      -0.2808      1.00000
    169      -0.2574      1.00000
    170      -0.2484      1.00000
    171      -0.2213      1.00000
    172      -0.1964      1.00000
    173      -0.1656      1.00000
    174      -0.1499      1.00000
    175      -0.1344      1.00000
    176      -0.1229      1.00000
    177      -0.0837      1.00000
    178      -0.0595      1.00000
    179      -0.0432      1.00000
    180      -0.0130      1.00000
    181       0.0073      1.00000
    182       0.0260      1.00000
    183       0.0636      1.00000
    184       0.0715      1.00000
    185       0.1087      1.00000
    186       0.1721      1.00000
    187       0.1851      1.00000
    188       0.2170      1.00000
    189       0.2277      1.00000
    190       0.2450      1.00000
    191       0.2931      1.00000
    192       0.3108      1.00000
    193       0.3202      1.00000
    194       0.3587      1.00000
    195       0.3681      1.00000
    196       0.3838      1.00000
    197       0.4063      1.00000
    198       0.4147      1.00000
    199       0.4488      1.00000
    200       0.4859      1.00000
    201       0.5041      1.00000
    202       0.5264      1.00000
    203       0.5418      1.00000
    204       0.5628      1.00000
    205       0.5803      1.00000
    206       0.5897      1.00000
    207       0.6160      1.00000
    208       0.6457      1.00000
    209       0.6625      1.00000
    210       0.7078      1.00000
    211       0.7288      1.00000
    212       0.7672      1.00000
    213       0.7986      1.00000
    214       0.8109      1.00000
    215       0.8188      1.00000
    216       0.8391      1.00000
    217       0.8606      1.00000
    218       0.8849      1.00000
    219       0.9126      1.00000
    220       0.9193      1.00000
    221       0.9313      1.00000
    222       0.9441      1.00000
    223       0.9922      1.00000
    224       1.0040      1.00000
    225       1.0118      1.00000
    226       1.0234      1.00000
    227       1.0547      1.00000
    228       1.0669      1.00000
    229       1.0834      1.00000
    230       1.0919      1.00000
    231       1.1163      1.00000
    232       1.1375      1.00000
    233       1.1795      1.00000
    234       1.2009      1.00000
    235       1.2230      1.00000
    236       1.2249      1.00000
    237       1.2785      1.00000
    238       1.2976      1.00000
    239       1.3305      1.00000
    240       1.3803      1.00000
    241       1.3847      1.00000
    242       1.4279      1.00000
    243       1.4559      1.00000
    244       1.4718      1.00000
    245       1.4859      1.00000
    246       1.4974      1.00000
    247       1.5068      1.00000
    248       1.5360      1.00000
    249       1.5550      1.00000
    250       1.5842      1.00000
    251       1.6291      1.00000
    252       1.6683      1.00000
    253       1.7469      1.00000
    254       1.8436      1.00000
    255       1.8680      1.00000
    256       5.2509      0.00000
    257       5.2681      0.00000
    258       5.3255      0.00000
    259       5.3333      0.00000
    260       5.3764      0.00000
    261       5.3885      0.00000
    262       5.4421      0.00000
    263       5.4663      0.00000
    264       5.4927      0.00000
    265       5.5241      0.00000
    266       5.5925      0.00000
    267       5.6220      0.00000
    268       5.6520      0.00000
    269       5.6591      0.00000
    270       5.6969      0.00000
    271       5.7357      0.00000
    272       5.7543      0.00000
    273       5.7606      0.00000
    274       5.7956      0.00000
    275       5.8034      0.00000
    276       5.8774      0.00000
    277       5.8946      0.00000
    278       5.9221      0.00000
    279       5.9296      0.00000
    280       5.9343      0.00000
    281       5.9501      0.00000
    282       5.9591      0.00000
    283       6.0047      0.00000
    284       6.0188      0.00000
    285       6.0745      0.00000
    286       6.1056      0.00000
    287       6.1278      0.00000
    288       6.1553      0.00000
    289       6.1781      0.00000
    290       6.2193      0.00000
    291       6.2589      0.00000
    292       6.3102      0.00000
    293       6.3672      0.00000
    294       6.4110      0.00000
    295       6.4638      0.00000
    296       6.4726      0.00000
    297       6.5364      0.00000
    298       6.6650      0.00000
    299       6.6717      0.00000
    300       6.7091      0.00000
    301       6.7582      0.00000
    302       6.8597      0.00000
    303       6.9136      0.00000
    304       6.9398      0.00000
    305       6.9603      0.00000
    306       6.9790      0.00000
    307       7.0237      0.00000
    308       7.0450      0.00000
    309       7.0946      0.00000
    310       7.1118      0.00000
    311       7.1163      0.00000
    312       7.1589      0.00000
    313       7.1660      0.00000
    314       7.1807      0.00000
    315       7.2106      0.00000
    316       7.2503      0.00000
    317       7.3437      0.00000
    318       7.3636      0.00000
    319       7.3881      0.00000
    320       7.3943      0.00000
    321       7.4443      0.00000
    322       7.4968      0.00000
    323       7.5997      0.00000
    324       7.6555      0.00000
    325       8.1772      0.00000
    326       8.3107      0.00000
    327       8.5112      0.00000
    328       8.5685      0.00000
    329       8.6011      0.00000
    330       8.6691      0.00000
    331       8.7619      0.00000
    332       8.8441      0.00000
    333       8.8960      0.00000
    334       8.9072      0.00000
    335       8.9376      0.00000
    336       8.9558      0.00000
    337       8.9855      0.00000
    338       9.0453      0.00000
    339       9.0930      0.00000
    340       9.1151      0.00000
    341       9.2069      0.00000
    342       9.2476      0.00000
    343       9.2633      0.00000
    344       9.3278      0.00000
    345       9.3950      0.00000
    346       9.4109      0.00000
    347       9.4307      0.00000
    348       9.4462      0.00000
    349       9.5562      0.00000
    350       9.6163      0.00000
    351       9.6501      0.00000
    352       9.7686      0.00000
    353       9.7844      0.00000
    354       9.8224      0.00000
    355       9.8385      0.00000
    356       9.8832      0.00000
    357      10.0193      0.00000
    358      10.0986      0.00000
    359      10.1584      0.00000
    360      10.2215      0.00000

 k-point     4 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1   -4169.3459      1.00000
      2    -103.3794      1.00000
      3     -15.9373      1.00000
      4     -15.9171      1.00000
      5     -15.9006      1.00000
      6     -15.8978      1.00000
      7     -15.8153      1.00000
      8     -15.7947      1.00000
      9     -15.7082      1.00000
     10     -15.4172      1.00000
     11     -15.3200      1.00000
     12     -15.2935      1.00000
     13     -15.2679      1.00000
     14     -15.2576      1.00000
     15     -15.2068      1.00000
     16     -15.1815      1.00000
     17     -15.1755      1.00000
     18     -15.1655      1.00000
     19     -15.1101      1.00000
     20     -15.0951      1.00000
     21     -15.0822      1.00000
     22     -15.0726      1.00000
     23     -15.0579      1.00000
     24     -15.0115      1.00000
     25     -14.9923      1.00000
     26     -14.9867      1.00000
     27     -14.9799      1.00000
     28     -14.9345      1.00000
     29     -14.9269      1.00000
     30     -14.9130      1.00000
     31     -14.8276      1.00000
     32     -14.8076      1.00000
     33     -14.7718      1.00000
     34     -14.7631      1.00000
     35     -14.7460      1.00000
     36     -14.7347      1.00000
     37     -14.7093      1.00000
     38     -14.6805      1.00000
     39     -14.6703      1.00000
     40     -14.6583      1.00000
     41     -14.6317      1.00000
     42     -14.6299      1.00000
     43     -14.6158      1.00000
     44     -14.5725      1.00000
     45     -14.5637      1.00000
     46     -14.5351      1.00000
     47     -14.5052      1.00000
     48     -14.4851      1.00000
     49     -14.4655      1.00000
     50     -14.4276      1.00000
     51     -14.4135      1.00000
     52     -14.3549      1.00000
     53     -14.3446      1.00000
     54     -14.3321      1.00000
     55     -14.3239      1.00000
     56     -14.3086      1.00000
     57     -14.3000      1.00000
     58     -14.2863      1.00000
     59     -14.2460      1.00000
     60     -14.2257      1.00000
     61     -14.2245      1.00000
     62     -14.1769      1.00000
     63     -14.0137      1.00000
     64     -13.6596      1.00000
     65     -13.4596      1.00000
     66      -3.8041      1.00000
     67      -3.7808      1.00000
     68      -3.7145      1.00000
     69      -3.6996      1.00000
     70      -3.6957      1.00000
     71      -3.6804      1.00000
     72      -3.6495      1.00000
     73      -3.6385      1.00000
     74      -3.4834      1.00000
     75      -3.4535      1.00000
     76      -3.4404      1.00000
     77      -3.3868      1.00000
     78      -3.3749      1.00000
     79      -3.3458      1.00000
     80      -3.2441      1.00000
     81      -3.2047      1.00000
     82      -3.1931      1.00000
     83      -3.1838      1.00000
     84      -3.1023      1.00000
     85      -3.0944      1.00000
     86      -3.0639      1.00000
     87      -3.0345      1.00000
     88      -3.0202      1.00000
     89      -3.0075      1.00000
     90      -3.0030      1.00000
     91      -2.9722      1.00000
     92      -2.9500      1.00000
     93      -2.9309      1.00000
     94      -2.9166      1.00000
     95      -2.8880      1.00000
     96      -2.8693      1.00000
     97      -2.8534      1.00000
     98      -2.8337      1.00000
     99      -2.7713      1.00000
    100      -2.7656      1.00000
    101      -2.7211      1.00000
    102      -2.7127      1.00000
    103      -2.6868      1.00000
    104      -2.6779      1.00000
    105      -2.6211      1.00000
    106      -2.5934      1.00000
    107      -2.5482      1.00000
    108      -2.4984      1.00000
    109      -2.4577      1.00000
    110      -2.4091      1.00000
    111      -2.3726      1.00000
    112      -2.3422      1.00000
    113      -2.2988      1.00000
    114      -2.2611      1.00000
    115      -2.2405      1.00000
    116      -2.1991      1.00000
    117      -2.1687      1.00000
    118      -2.1482      1.00000
    119      -2.0913      1.00000
    120      -2.0849      1.00000
    121      -2.0466      1.00000
    122      -2.0118      1.00000
    123      -1.9419      1.00000
    124      -1.8685      1.00000
    125      -1.8081      1.00000
    126      -1.7893      1.00000
    127      -1.7077      1.00000
    128      -1.6994      1.00000
    129      -1.6903      1.00000
    130      -1.6671      1.00000
    131      -1.6462      1.00000
    132      -1.6303      1.00000
    133      -1.6042      1.00000
    134      -1.5816      1.00000
    135      -1.5478      1.00000
    136      -1.5014      1.00000
    137      -1.4851      1.00000
    138      -1.4436      1.00000
    139      -1.4118      1.00000
    140      -1.4006      1.00000
    141      -1.3595      1.00000
    142      -1.3440      1.00000
    143      -1.3324      1.00000
    144      -1.2829      1.00000
    145      -1.2341      1.00000
    146      -1.1139      1.00000
    147      -1.0377      1.00000
    148      -1.0162      1.00000
    149      -0.9845      1.00000
    150      -0.9383      1.00000
    151      -0.9006      1.00000
    152      -0.8648      1.00000
    153      -0.8436      1.00000
    154      -0.7989      1.00000
    155      -0.7737      1.00000
    156      -0.7024      1.00000
    157      -0.6607      1.00000
    158      -0.6350      1.00000
    159      -0.6239      1.00000
    160      -0.5700      1.00000
    161      -0.5547      1.00000
    162      -0.5249      1.00000
    163      -0.4551      1.00000
    164      -0.4447      1.00000
    165      -0.4020      1.00000
    166      -0.3619      1.00000
    167      -0.3488      1.00000
    168      -0.3166      1.00000
    169      -0.3052      1.00000
    170      -0.2686      1.00000
    171      -0.2436      1.00000
    172      -0.2345      1.00000
    173      -0.1989      1.00000
    174      -0.1731      1.00000
    175      -0.1171      1.00000
    176      -0.0903      1.00000
    177      -0.0609      1.00000
    178      -0.0118      1.00000
    179       0.0192      1.00000
    180       0.0436      1.00000
    181       0.0662      1.00000
    182       0.0803      1.00000
    183       0.1235      1.00000
    184       0.1576      1.00000
    185       0.1874      1.00000
    186       0.2042      1.00000
    187       0.2221      1.00000
    188       0.2303      1.00000
    189       0.2504      1.00000
    190       0.2815      1.00000
    191       0.3197      1.00000
    192       0.3365      1.00000
    193       0.3855      1.00000
    194       0.4363      1.00000
    195       0.4484      1.00000
    196       0.4793      1.00000
    197       0.5105      1.00000
    198       0.5277      1.00000
    199       0.5441      1.00000
    200       0.5536      1.00000
    201       0.5620      1.00000
    202       0.5725      1.00000
    203       0.5993      1.00000
    204       0.6185      1.00000
    205       0.6387      1.00000
    206       0.6561      1.00000
    207       0.6743      1.00000
    208       0.6807      1.00000
    209       0.6847      1.00000
    210       0.7101      1.00000
    211       0.7199      1.00000
    212       0.7235      1.00000
    213       0.7481      1.00000
    214       0.7684      1.00000
    215       0.7760      1.00000
    216       0.7932      1.00000
    217       0.8230      1.00000
    218       0.8479      1.00000
    219       0.8656      1.00000
    220       0.8856      1.00000
    221       0.9191      1.00000
    222       0.9325      1.00000
    223       0.9436      1.00000
    224       0.9637      1.00000
    225       0.9703      1.00000
    226       0.9752      1.00000
    227       0.9967      1.00000
    228       1.0025      1.00000
    229       1.0309      1.00000
    230       1.0366      1.00000
    231       1.0537      1.00000
    232       1.0685      1.00000
    233       1.0869      1.00000
    234       1.1238      1.00000
    235       1.1656      1.00000
    236       1.1874      1.00000
    237       1.2113      1.00000
    238       1.2467      1.00000
    239       1.3247      1.00000
    240       1.3483      1.00000
    241       1.3558      1.00000
    242       1.3780      1.00000
    243       1.3948      1.00000
    244       1.4566      1.00000
    245       1.4681      1.00000
    246       1.4796      1.00000
    247       1.5005      1.00000
    248       1.5312      1.00000
    249       1.5573      1.00000
    250       1.5770      1.00000
    251       1.6354      1.00000
    252       1.6593      1.00000
    253       1.7125      1.00000
    254       1.8339      1.00000
    255       1.8700      1.00000
    256       5.2282      0.00000
    257       5.2570      0.00000
    258       5.3034      0.00000
    259       5.3539      0.00000
    260       5.4374      0.00000
    261       5.4816      0.00000
    262       5.4932      0.00000
    263       5.5081      0.00000
    264       5.5212      0.00000
    265       5.5219      0.00000
    266       5.5836      0.00000
    267       5.5970      0.00000
    268       5.6578      0.00000
    269       5.6731      0.00000
    270       5.7232      0.00000
    271       5.7493      0.00000
    272       5.7668      0.00000
    273       5.8065      0.00000
    274       5.8101      0.00000
    275       5.8266      0.00000
    276       5.8462      0.00000
    277       5.8730      0.00000
    278       5.9001      0.00000
    279       5.9135      0.00000
    280       5.9428      0.00000
    281       5.9507      0.00000
    282       5.9758      0.00000
    283       6.0051      0.00000
    284       6.0503      0.00000
    285       6.0892      0.00000
    286       6.1398      0.00000
    287       6.1643      0.00000
    288       6.2050      0.00000
    289       6.2229      0.00000
    290       6.2335      0.00000
    291       6.2885      0.00000
    292       6.3145      0.00000
    293       6.3538      0.00000
    294       6.3957      0.00000
    295       6.4152      0.00000
    296       6.4213      0.00000
    297       6.4358      0.00000
    298       6.4409      0.00000
    299       6.4678      0.00000
    300       6.5052      0.00000
    301       6.7776      0.00000
    302       6.8910      0.00000
    303       6.9537      0.00000
    304       6.9740      0.00000
    305       6.9990      0.00000
    306       7.0329      0.00000
    307       7.0497      0.00000
    308       7.0784      0.00000
    309       7.0873      0.00000
    310       7.1214      0.00000
    311       7.1504      0.00000
    312       7.1907      0.00000
    313       7.2044      0.00000
    314       7.2197      0.00000
    315       7.2588      0.00000
    316       7.2673      0.00000
    317       7.3417      0.00000
    318       7.3625      0.00000
    319       7.3906      0.00000
    320       7.4224      0.00000
    321       7.4963      0.00000
    322       7.5426      0.00000
    323       7.5751      0.00000
    324       7.6205      0.00000
    325       8.1881      0.00000
    326       8.3260      0.00000
    327       8.5304      0.00000
    328       8.6110      0.00000
    329       8.6483      0.00000
    330       8.6836      0.00000
    331       8.7219      0.00000
    332       8.7558      0.00000
    333       8.8212      0.00000
    334       8.8597      0.00000
    335       8.9147      0.00000
    336       8.9605      0.00000
    337       8.9848      0.00000
    338       9.0174      0.00000
    339       9.0871      0.00000
    340       9.1108      0.00000
    341       9.1755      0.00000
    342       9.2200      0.00000
    343       9.2581      0.00000
    344       9.2718      0.00000
    345       9.2885      0.00000
    346       9.3423      0.00000
    347       9.4240      0.00000
    348       9.6241      0.00000
    349       9.6567      0.00000
    350       9.7369      0.00000
    351       9.7541      0.00000
    352       9.8012      0.00000
    353       9.8311      0.00000
    354       9.8792      0.00000
    355       9.9270      0.00000
    356       9.9380      0.00000
    357       9.9883      0.00000
    358      10.0697      0.00000
    359      10.1395      0.00000
    360      10.1883      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.1980      1.00000
      2     -16.0197      1.00000
      3     -15.9208      1.00000
      4     -15.7305      1.00000
      5     -15.5450      1.00000
      6     -15.5412      1.00000
      7     -15.4905      1.00000
      8     -15.4774      1.00000
      9     -15.4148      1.00000
     10     -15.4107      1.00000
     11     -15.2933      1.00000
     12     -15.2732      1.00000
     13     -15.2270      1.00000
     14     -15.2046      1.00000
     15     -15.1940      1.00000
     16     -15.1645      1.00000
     17     -15.1248      1.00000
     18     -15.1071      1.00000
     19     -15.1025      1.00000
     20     -15.0909      1.00000
     21     -15.0677      1.00000
     22     -15.0447      1.00000
     23     -15.0351      1.00000
     24     -14.9931      1.00000
     25     -14.9482      1.00000
     26     -14.9303      1.00000
     27     -14.9251      1.00000
     28     -14.8968      1.00000
     29     -14.8628      1.00000
     30     -14.8486      1.00000
     31     -14.8343      1.00000
     32     -14.8223      1.00000
     33     -14.8079      1.00000
     34     -14.7406      1.00000
     35     -14.7119      1.00000
     36     -14.6961      1.00000
     37     -14.6859      1.00000
     38     -14.6662      1.00000
     39     -14.6596      1.00000
     40     -14.6321      1.00000
     41     -14.6115      1.00000
     42     -14.5692      1.00000
     43     -14.5474      1.00000
     44     -14.5275      1.00000
     45     -14.4704      1.00000
     46     -14.4197      1.00000
     47     -14.3938      1.00000
     48     -14.3763      1.00000
     49     -14.3742      1.00000
     50     -14.3628      1.00000
     51     -14.3593      1.00000
     52     -14.3466      1.00000
     53     -14.3435      1.00000
     54     -14.3347      1.00000
     55     -14.3063      1.00000
     56     -14.3009      1.00000
     57     -14.2619      1.00000
     58     -14.2217      1.00000
     59     -14.1869      1.00000
     60     -14.1378      1.00000
     61     -13.9877      1.00000
     62     -13.6459      1.00000
     63     -13.4789      1.00000
     64      -3.8556      1.00000
     65      -3.8107      1.00000
     66      -3.7224      1.00000
     67      -3.7072      1.00000
     68      -3.6546      1.00000
     69      -3.6452      1.00000
     70      -3.6077      1.00000
     71      -3.5564      1.00000
     72      -3.5515      1.00000
     73      -3.5294      1.00000
     74      -3.4707      1.00000
     75      -3.4050      1.00000
     76      -3.3937      1.00000
     77      -3.3862      1.00000
     78      -3.3668      1.00000
     79      -3.3617      1.00000
     80      -3.3287      1.00000
     81      -3.2868      1.00000
     82      -3.2564      1.00000
     83      -3.1981      1.00000
     84      -3.1770      1.00000
     85      -3.1565      1.00000
     86      -3.1419      1.00000
     87      -3.1038      1.00000
     88      -3.0923      1.00000
     89      -3.0514      1.00000
     90      -3.0453      1.00000
     91      -2.9954      1.00000
     92      -2.9616      1.00000
     93      -2.9249      1.00000
     94      -2.8268      1.00000
     95      -2.8165      1.00000
     96      -2.7572      1.00000
     97      -2.7048      1.00000
     98      -2.6574      1.00000
     99      -2.6174      1.00000
    100      -2.5713      1.00000
    101      -2.5342      1.00000
    102      -2.4598      1.00000
    103      -2.4269      1.00000
    104      -2.3818      1.00000
    105      -2.3489      1.00000
    106      -2.3349      1.00000
    107      -2.3170      1.00000
    108      -2.2857      1.00000
    109      -2.2309      1.00000
    110      -2.1807      1.00000
    111      -2.1607      1.00000
    112      -2.1483      1.00000
    113      -2.1184      1.00000
    114      -2.0627      1.00000
    115      -2.0500      1.00000
    116      -1.9968      1.00000
    117      -1.9676      1.00000
    118      -1.9558      1.00000
    119      -1.9232      1.00000
    120      -1.8803      1.00000
    121      -1.8735      1.00000
    122      -1.8610      1.00000
    123      -1.8346      1.00000
    124      -1.8211      1.00000
    125      -1.7949      1.00000
    126      -1.7820      1.00000
    127      -1.7195      1.00000
    128      -1.6942      1.00000
    129      -1.6673      1.00000
    130      -1.6375      1.00000
    131      -1.6097      1.00000
    132      -1.6018      1.00000
    133      -1.5473      1.00000
    134      -1.5243      1.00000
    135      -1.5062      1.00000
    136      -1.4866      1.00000
    137      -1.4578      1.00000
    138      -1.4267      1.00000
    139      -1.4033      1.00000
    140      -1.3102      1.00000
    141      -1.2658      1.00000
    142      -1.2167      1.00000
    143      -1.1542      1.00000
    144      -1.0978      1.00000
    145      -1.0699      1.00000
    146      -1.0510      1.00000
    147      -1.0262      1.00000
    148      -1.0058      1.00000
    149      -0.9631      1.00000
    150      -0.9325      1.00000
    151      -0.9281      1.00000
    152      -0.8990      1.00000
    153      -0.8674      1.00000
    154      -0.8210      1.00000
    155      -0.7888      1.00000
    156      -0.7320      1.00000
    157      -0.7158      1.00000
    158      -0.6892      1.00000
    159      -0.6222      1.00000
    160      -0.6029      1.00000
    161      -0.5502      1.00000
    162      -0.5180      1.00000
    163      -0.4851      1.00000
    164      -0.4566      1.00000
    165      -0.4515      1.00000
    166      -0.4130      1.00000
    167      -0.3938      1.00000
    168      -0.3726      1.00000
    169      -0.3380      1.00000
    170      -0.3217      1.00000
    171      -0.2375      1.00000
    172      -0.2146      1.00000
    173      -0.2019      1.00000
    174      -0.1624      1.00000
    175      -0.1368      1.00000
    176      -0.0934      1.00000
    177      -0.0361      1.00000
    178      -0.0102      1.00000
    179       0.0113      1.00000
    180       0.0722      1.00000
    181       0.0899      1.00000
    182       0.1153      1.00000
    183       0.1573      1.00000
    184       0.1761      1.00000
    185       0.1965      1.00000
    186       0.2119      1.00000
    187       0.2289      1.00000
    188       0.2458      1.00000
    189       0.2584      1.00000
    190       0.2792      1.00000
    191       0.2980      1.00000
    192       0.3172      1.00000
    193       0.3344      1.00000
    194       0.3557      1.00000
    195       0.3905      1.00000
    196       0.4236      1.00000
    197       0.4667      1.00000
    198       0.5038      1.00000
    199       0.5284      1.00000
    200       0.5704      1.00000
    201       0.5926      1.00000
    202       0.6292      1.00000
    203       0.6414      1.00000
    204       0.6659      1.00000
    205       0.6722      1.00000
    206       0.7029      1.00000
    207       0.7318      1.00000
    208       0.7471      1.00000
    209       0.7538      1.00000
    210       0.7743      1.00000
    211       0.7963      1.00000
    212       0.8314      1.00000
    213       0.8466      1.00000
    214       0.8788      1.00000
    215       0.8885      1.00000
    216       0.9243      1.00000
    217       0.9377      1.00000
    218       0.9575      1.00000
    219       0.9713      1.00000
    220       0.9914      1.00000
    221       1.0074      1.00000
    222       1.0131      1.00000
    223       1.0220      1.00000
    224       1.0492      1.00000
    225       1.0617      1.00000
    226       1.0767      1.00000
    227       1.1052      1.00000
    228       1.1328      1.00000
    229       1.1649      1.00000
    230       1.2023      1.00000
    231       1.2281      1.00000
    232       1.2560      1.00000
    233       1.2711      1.00000
    234       1.2863      1.00000
    235       1.3043      1.00000
    236       1.3198      1.00000
    237       1.3406      1.00000
    238       1.3622      1.00000
    239       1.3861      1.00000
    240       1.3937      1.00000
    241       1.4372      1.00000
    242       1.4638      1.00000
    243       1.4671      1.00000
    244       1.5052      1.00000
    245       1.5180      1.00000
    246       1.5230      1.00000
    247       1.5541      1.00000
    248       1.5951      1.00000
    249       1.6365      1.00000
    250       1.7205      1.00000
    251       1.7477      1.00000
    252       1.7888      1.00000
    253       1.8498      1.00000
    254       5.1968      0.00000
    255       5.2660      0.00000
    256       5.3625      0.00000
    257       5.4108      0.00000
    258       5.4202      0.00000
    259       5.4428      0.00000
    260       5.4515      0.00000
    261       5.4695      0.00000
    262       5.4750      0.00000
    263       5.5527      0.00000
    264       5.5668      0.00000
    265       5.5734      0.00000
    266       5.6063      0.00000
    267       5.6667      0.00000
    268       5.6810      0.00000
    269       5.7199      0.00000
    270       5.7328      0.00000
    271       5.7613      0.00000
    272       5.7843      0.00000
    273       5.8199      0.00000
    274       5.8338      0.00000
    275       5.8507      0.00000
    276       5.8963      0.00000
    277       5.9304      0.00000
    278       5.9571      0.00000
    279       5.9987      0.00000
    280       6.0204      0.00000
    281       6.0534      0.00000
    282       6.0675      0.00000
    283       6.0785      0.00000
    284       6.1014      0.00000
    285       6.1139      0.00000
    286       6.1440      0.00000
    287       6.1742      0.00000
    288       6.2024      0.00000
    289       6.2544      0.00000
    290       6.2775      0.00000
    291       6.3353      0.00000
    292       6.3917      0.00000
    293       6.4349      0.00000
    294       6.4909      0.00000
    295       6.4998      0.00000
    296       6.5427      0.00000
    297       6.6852      0.00000
    298       6.7157      0.00000
    299       6.7640      0.00000
    300       6.8345      0.00000
    301       6.9108      0.00000
    302       6.9569      0.00000
    303       6.9709      0.00000
    304       6.9829      0.00000
    305       7.0332      0.00000
    306       7.0497      0.00000
    307       7.0913      0.00000
    308       7.1162      0.00000
    309       7.1227      0.00000
    310       7.1638      0.00000
    311       7.2037      0.00000
    312       7.2122      0.00000
    313       7.2363      0.00000
    314       7.2731      0.00000
    315       7.3279      0.00000
    316       7.3444      0.00000
    317       7.3773      0.00000
    318       7.4193      0.00000
    319       7.4515      0.00000
    320       7.4880      0.00000
    321       7.5450      0.00000
    322       7.7053      0.00000
    323       8.2410      0.00000
    324       8.5684      0.00000
    325       8.6094      0.00000
    326       8.6437      0.00000
    327       8.6781      0.00000
    328       8.7440      0.00000
    329       8.7871      0.00000
    330       8.8216      0.00000
    331       8.8381      0.00000
    332       8.8664      0.00000
    333       8.8825      0.00000
    334       8.9347      0.00000
    335       8.9642      0.00000
    336       8.9943      0.00000
    337       9.0489      0.00000
    338       9.0687      0.00000
    339       9.1390      0.00000
    340       9.2052      0.00000
    341       9.2807      0.00000
    342       9.3017      0.00000
    343       9.3264      0.00000
    344       9.4343      0.00000
    345       9.4453      0.00000
    346       9.5243      0.00000
    347       9.6141      0.00000
    348       9.6474      0.00000
    349       9.6978      0.00000
    350       9.7706      0.00000
    351       9.8414      0.00000
    352       9.8563      0.00000
    353       9.9168      0.00000
    354       9.9578      0.00000
    355      10.0107      0.00000
    356      10.1153      0.00000
    357      10.2379      0.00000
    358      10.2631      0.00000
    359      10.3141      0.00000
    360      10.3652      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.1097      1.00000
      2     -16.0724      1.00000
      3     -15.9591      1.00000
      4     -15.7641      1.00000
      5     -15.5157      1.00000
      6     -15.5088      1.00000
      7     -15.4819      1.00000
      8     -15.4713      1.00000
      9     -15.4461      1.00000
     10     -15.4417      1.00000
     11     -15.3049      1.00000
     12     -15.2870      1.00000
     13     -15.2372      1.00000
     14     -15.1986      1.00000
     15     -15.1602      1.00000
     16     -15.1512      1.00000
     17     -15.1407      1.00000
     18     -15.1301      1.00000
     19     -15.1130      1.00000
     20     -15.0874      1.00000
     21     -15.0740      1.00000
     22     -15.0658      1.00000
     23     -15.0352      1.00000
     24     -14.9898      1.00000
     25     -14.9632      1.00000
     26     -14.9506      1.00000
     27     -14.9371      1.00000
     28     -14.8993      1.00000
     29     -14.8926      1.00000
     30     -14.8502      1.00000
     31     -14.7865      1.00000
     32     -14.7475      1.00000
     33     -14.7260      1.00000
     34     -14.7228      1.00000
     35     -14.7103      1.00000
     36     -14.6961      1.00000
     37     -14.6879      1.00000
     38     -14.6782      1.00000
     39     -14.6699      1.00000
     40     -14.6466      1.00000
     41     -14.6436      1.00000
     42     -14.5604      1.00000
     43     -14.5339      1.00000
     44     -14.5057      1.00000
     45     -14.4614      1.00000
     46     -14.4043      1.00000
     47     -14.3979      1.00000
     48     -14.3848      1.00000
     49     -14.3796      1.00000
     50     -14.3502      1.00000
     51     -14.3418      1.00000
     52     -14.3344      1.00000
     53     -14.3214      1.00000
     54     -14.3132      1.00000
     55     -14.3048      1.00000
     56     -14.2859      1.00000
     57     -14.2841      1.00000
     58     -14.2469      1.00000
     59     -14.2246      1.00000
     60     -14.1869      1.00000
     61     -13.9948      1.00000
     62     -13.6503      1.00000
     63     -13.4797      1.00000
     64      -3.8057      1.00000
     65      -3.7897      1.00000
     66      -3.7748      1.00000
     67      -3.6982      1.00000
     68      -3.6186      1.00000
     69      -3.6094      1.00000
     70      -3.5807      1.00000
     71      -3.5741      1.00000
     72      -3.5565      1.00000
     73      -3.5170      1.00000
     74      -3.4900      1.00000
     75      -3.4656      1.00000
     76      -3.4502      1.00000
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    319       7.4471      0.00000
    320       7.4988      0.00000
    321       7.6210      0.00000
    322       7.6590      0.00000
    323       8.2562      0.00000
    324       8.5186      0.00000
    325       8.5628      0.00000
    326       8.5764      0.00000
    327       8.6036      0.00000
    328       8.7121      0.00000
    329       8.7791      0.00000
    330       8.8587      0.00000
    331       8.9039      0.00000
    332       8.9377      0.00000
    333       8.9481      0.00000
    334       8.9791      0.00000
    335       9.0402      0.00000
    336       9.0709      0.00000
    337       9.1030      0.00000
    338       9.1293      0.00000
    339       9.2234      0.00000
    340       9.2436      0.00000
    341       9.2875      0.00000
    342       9.3705      0.00000
    343       9.3967      0.00000
    344       9.4147      0.00000
    345       9.4423      0.00000
    346       9.5151      0.00000
    347       9.5672      0.00000
    348       9.6139      0.00000
    349       9.6300      0.00000
    350       9.7406      0.00000
    351       9.7815      0.00000
    352       9.8391      0.00000
    353       9.8521      0.00000
    354       9.9338      0.00000
    355      10.0336      0.00000
    356      10.1167      0.00000
    357      10.1388      0.00000
    358      10.1987      0.00000
    359      10.2645      0.00000
    360      10.3071      0.00000

 k-point     4 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -15.9373      1.00000
      2     -15.9172      1.00000
      3     -15.9007      1.00000
      4     -15.8981      1.00000
      5     -15.8153      1.00000
      6     -15.7948      1.00000
      7     -15.7101      1.00000
      8     -15.4179      1.00000
      9     -15.3201      1.00000
     10     -15.2936      1.00000
     11     -15.2681      1.00000
     12     -15.2575      1.00000
     13     -15.2069      1.00000
     14     -15.1815      1.00000
     15     -15.1755      1.00000
     16     -15.1656      1.00000
     17     -15.1102      1.00000
     18     -15.0951      1.00000
     19     -15.0824      1.00000
     20     -15.0727      1.00000
     21     -15.0580      1.00000
     22     -15.0115      1.00000
     23     -14.9926      1.00000
     24     -14.9868      1.00000
     25     -14.9798      1.00000
     26     -14.9345      1.00000
     27     -14.9269      1.00000
     28     -14.9129      1.00000
     29     -14.8279      1.00000
     30     -14.8077      1.00000
     31     -14.7718      1.00000
     32     -14.7631      1.00000
     33     -14.7457      1.00000
     34     -14.7349      1.00000
     35     -14.7089      1.00000
     36     -14.6806      1.00000
     37     -14.6702      1.00000
     38     -14.6584      1.00000
     39     -14.6311      1.00000
     40     -14.6300      1.00000
     41     -14.6159      1.00000
     42     -14.5724      1.00000
     43     -14.5637      1.00000
     44     -14.5348      1.00000
     45     -14.5042      1.00000
     46     -14.4847      1.00000
     47     -14.4647      1.00000
     48     -14.4278      1.00000
     49     -14.4135      1.00000
     50     -14.3549      1.00000
     51     -14.3446      1.00000
     52     -14.3322      1.00000
     53     -14.3238      1.00000
     54     -14.3087      1.00000
     55     -14.3003      1.00000
     56     -14.2865      1.00000
     57     -14.2463      1.00000
     58     -14.2260      1.00000
     59     -14.2249      1.00000
     60     -14.1775      1.00000
     61     -14.0129      1.00000
     62     -13.6544      1.00000
     63     -13.4795      1.00000
     64      -3.8043      1.00000
     65      -3.7809      1.00000
     66      -3.7146      1.00000
     67      -3.6997      1.00000
     68      -3.6958      1.00000
     69      -3.6805      1.00000
     70      -3.6496      1.00000
     71      -3.6385      1.00000
     72      -3.4835      1.00000
     73      -3.4532      1.00000
     74      -3.4402      1.00000
     75      -3.3867      1.00000
     76      -3.3758      1.00000
     77      -3.3458      1.00000
     78      -3.2437      1.00000
     79      -3.2037      1.00000
     80      -3.1932      1.00000
     81      -3.1851      1.00000
     82      -3.1021      1.00000
     83      -3.0945      1.00000
     84      -3.0638      1.00000
     85      -3.0347      1.00000
     86      -3.0203      1.00000
     87      -3.0076      1.00000
     88      -3.0028      1.00000
     89      -2.9718      1.00000
     90      -2.9497      1.00000
     91      -2.9316      1.00000
     92      -2.9167      1.00000
     93      -2.8940      1.00000
     94      -2.8688      1.00000
     95      -2.8526      1.00000
     96      -2.8332      1.00000
     97      -2.7703      1.00000
     98      -2.7646      1.00000
     99      -2.7210      1.00000
    100      -2.7126      1.00000
    101      -2.6864      1.00000
    102      -2.6771      1.00000
    103      -2.6234      1.00000
    104      -2.5946      1.00000
    105      -2.5470      1.00000
    106      -2.4979      1.00000
    107      -2.4660      1.00000
    108      -2.4077      1.00000
    109      -2.3734      1.00000
    110      -2.3378      1.00000
    111      -2.2984      1.00000
    112      -2.2611      1.00000
    113      -2.2400      1.00000
    114      -2.2040      1.00000
    115      -2.1727      1.00000
    116      -2.1467      1.00000
    117      -2.1187      1.00000
    118      -2.0831      1.00000
    119      -2.0639      1.00000
    120      -2.0145      1.00000
    121      -1.9481      1.00000
    122      -1.8662      1.00000
    123      -1.8116      1.00000
    124      -1.7860      1.00000
    125      -1.7070      1.00000
    126      -1.6990      1.00000
    127      -1.6905      1.00000
    128      -1.6650      1.00000
    129      -1.6456      1.00000
    130      -1.6295      1.00000
    131      -1.6101      1.00000
    132      -1.5820      1.00000
    133      -1.5469      1.00000
    134      -1.5093      1.00000
    135      -1.4837      1.00000
    136      -1.4429      1.00000
    137      -1.4145      1.00000
    138      -1.3986      1.00000
    139      -1.3597      1.00000
    140      -1.3433      1.00000
    141      -1.3324      1.00000
    142      -1.2851      1.00000
    143      -1.2415      1.00000
    144      -1.1173      1.00000
    145      -1.0351      1.00000
    146      -1.0064      1.00000
    147      -0.9885      1.00000
    148      -0.9337      1.00000
    149      -0.9008      1.00000
    150      -0.8709      1.00000
    151      -0.8433      1.00000
    152      -0.7962      1.00000
    153      -0.7750      1.00000
    154      -0.7038      1.00000
    155      -0.6394      1.00000
    156      -0.6371      1.00000
    157      -0.6231      1.00000
    158      -0.5768      1.00000
    159      -0.5538      1.00000
    160      -0.5252      1.00000
    161      -0.4516      1.00000
    162      -0.4446      1.00000
    163      -0.3988      1.00000
    164      -0.3604      1.00000
    165      -0.3476      1.00000
    166      -0.3132      1.00000
    167      -0.3055      1.00000
    168      -0.2667      1.00000
    169      -0.2537      1.00000
    170      -0.2290      1.00000
    171      -0.1970      1.00000
    172      -0.1738      1.00000
    173      -0.1160      1.00000
    174      -0.0888      1.00000
    175      -0.0625      1.00000
    176      -0.0094      1.00000
    177       0.0244      1.00000
    178       0.0441      1.00000
    179       0.0685      1.00000
    180       0.0895      1.00000
    181       0.1239      1.00000
    182       0.1599      1.00000
    183       0.1881      1.00000
    184       0.2037      1.00000
    185       0.2233      1.00000
    186       0.2305      1.00000
    187       0.2510      1.00000
    188       0.2828      1.00000
    189       0.3233      1.00000
    190       0.3402      1.00000
    191       0.3862      1.00000
    192       0.4365      1.00000
    193       0.4472      1.00000
    194       0.4837      1.00000
    195       0.5114      1.00000
    196       0.5274      1.00000
    197       0.5459      1.00000
    198       0.5511      1.00000
    199       0.5625      1.00000
    200       0.5729      1.00000
    201       0.5996      1.00000
    202       0.6182      1.00000
    203       0.6390      1.00000
    204       0.6567      1.00000
    205       0.6737      1.00000
    206       0.6806      1.00000
    207       0.6855      1.00000
    208       0.7105      1.00000
    209       0.7195      1.00000
    210       0.7211      1.00000
    211       0.7495      1.00000
    212       0.7641      1.00000
    213       0.7763      1.00000
    214       0.7931      1.00000
    215       0.8255      1.00000
    216       0.8486      1.00000
    217       0.8630      1.00000
    218       0.8847      1.00000
    219       0.9160      1.00000
    220       0.9333      1.00000
    221       0.9435      1.00000
    222       0.9628      1.00000
    223       0.9658      1.00000
    224       0.9748      1.00000
    225       0.9897      1.00000
    226       1.0027      1.00000
    227       1.0299      1.00000
    228       1.0373      1.00000
    229       1.0559      1.00000
    230       1.0699      1.00000
    231       1.0870      1.00000
    232       1.1209      1.00000
    233       1.1637      1.00000
    234       1.1870      1.00000
    235       1.2111      1.00000
    236       1.2465      1.00000
    237       1.3235      1.00000
    238       1.3340      1.00000
    239       1.3561      1.00000
    240       1.3791      1.00000
    241       1.3951      1.00000
    242       1.4563      1.00000
    243       1.4677      1.00000
    244       1.4795      1.00000
    245       1.4956      1.00000
    246       1.5296      1.00000
    247       1.5562      1.00000
    248       1.5711      1.00000
    249       1.6344      1.00000
    250       1.6548      1.00000
    251       1.7119      1.00000
    252       1.8028      1.00000
    253       1.8611      1.00000
    254       5.2271      0.00000
    255       5.2575      0.00000
    256       5.3035      0.00000
    257       5.3542      0.00000
    258       5.4368      0.00000
    259       5.4816      0.00000
    260       5.4930      0.00000
    261       5.5080      0.00000
    262       5.5201      0.00000
    263       5.5217      0.00000
    264       5.5834      0.00000
    265       5.5950      0.00000
    266       5.6599      0.00000
    267       5.6745      0.00000
    268       5.7237      0.00000
    269       5.7493      0.00000
    270       5.7675      0.00000
    271       5.8060      0.00000
    272       5.8106      0.00000
    273       5.8256      0.00000
    274       5.8460      0.00000
    275       5.8740      0.00000
    276       5.8982      0.00000
    277       5.9141      0.00000
    278       5.9426      0.00000
    279       5.9510      0.00000
    280       5.9762      0.00000
    281       6.0061      0.00000
    282       6.0496      0.00000
    283       6.0906      0.00000
    284       6.1447      0.00000
    285       6.1631      0.00000
    286       6.2065      0.00000
    287       6.2229      0.00000
    288       6.2355      0.00000
    289       6.2855      0.00000
    290       6.3138      0.00000
    291       6.3543      0.00000
    292       6.3958      0.00000
    293       6.4133      0.00000
    294       6.4217      0.00000
    295       6.4345      0.00000
    296       6.4400      0.00000
    297       6.4684      0.00000
    298       6.5013      0.00000
    299       6.7836      0.00000
    300       6.8827      0.00000
    301       6.9560      0.00000
    302       6.9753      0.00000
    303       7.0034      0.00000
    304       7.0376      0.00000
    305       7.0522      0.00000
    306       7.0790      0.00000
    307       7.0883      0.00000
    308       7.1234      0.00000
    309       7.1541      0.00000
    310       7.1902      0.00000
    311       7.2087      0.00000
    312       7.2193      0.00000
    313       7.2662      0.00000
    314       7.2705      0.00000
    315       7.3480      0.00000
    316       7.3672      0.00000
    317       7.3928      0.00000
    318       7.4233      0.00000
    319       7.5014      0.00000
    320       7.5601      0.00000
    321       7.5779      0.00000
    322       7.6236      0.00000
    323       8.2739      0.00000
    324       8.5261      0.00000
    325       8.5784      0.00000
    326       8.6230      0.00000
    327       8.6501      0.00000
    328       8.6925      0.00000
    329       8.7452      0.00000
    330       8.7904      0.00000
    331       8.8331      0.00000
    332       8.8766      0.00000
    333       8.9510      0.00000
    334       8.9603      0.00000
    335       8.9869      0.00000
    336       9.0760      0.00000
    337       9.0982      0.00000
    338       9.1282      0.00000
    339       9.1893      0.00000
    340       9.2502      0.00000
    341       9.2659      0.00000
    342       9.3074      0.00000
    343       9.3473      0.00000
    344       9.3961      0.00000
    345       9.4349      0.00000
    346       9.6124      0.00000
    347       9.6791      0.00000
    348       9.7320      0.00000
    349       9.7468      0.00000
    350       9.7864      0.00000
    351       9.8347      0.00000
    352       9.8825      0.00000
    353       9.9048      0.00000
    354       9.9544      0.00000
    355       9.9852      0.00000
    356      10.0705      0.00000
    357      10.1528      0.00000
    358      10.1945      0.00000
    359      10.2667      0.00000
    360      10.3583      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  1.197   5.320  -0.000  -0.000   0.000
  5.320  22.628  -0.002  -0.000   0.001
 -0.000  -0.002  -0.265  -0.000   0.001
 -0.000  -0.000  -0.000  -0.262  -0.000
  0.000   0.001   0.001  -0.000  -0.262
 pseudopotential strength for first ion, spin component:           2
  1.197   5.320  -0.000  -0.000   0.000
  5.320  22.628  -0.002  -0.000   0.001
 -0.000  -0.002  -0.265  -0.000   0.001
 -0.000  -0.000  -0.000  -0.262  -0.000
  0.000   0.001   0.001  -0.000  -0.262
 total augmentation occupancy for first ion, spin component:           1
  0.757  -0.024   0.014   0.004  -0.009
 -0.024   0.001  -0.000  -0.000   0.000
  0.014  -0.000   0.059  -0.001   0.002
  0.004  -0.000  -0.001   0.073  -0.000
 -0.009   0.000   0.002  -0.000   0.068
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.071   0.145   0.000   0.217
    2        0.071   0.145   0.000   0.216
    3        0.075   0.151   0.000   0.226
    4        0.071   0.144   0.000   0.216
    5        0.077   0.157   0.000   0.234
    6        0.078   0.159   0.000   0.237
    7        0.073   0.148   0.000   0.221
    8        0.074   0.152   0.000   0.226
    9        0.450   0.754   1.643   2.848
   10        0.437   0.725   1.572   2.734
   11        0.439   0.737   1.598   2.774
   12        0.446   0.748   1.633   2.827
   13        0.440   0.743   1.597   2.780
   14        0.443   0.749   1.612   2.804
   15        0.452   0.758   1.656   2.865
   16        0.442   0.746   1.608   2.795
   17        0.737   1.083   4.217   6.036
   18        0.739   1.091   4.231   6.061
   19        0.738   1.091   4.222   6.050
   20        0.739   1.092   4.225   6.055
   21        0.742   1.093   4.258   6.093
   22        0.736   1.086   4.210   6.031
   23        0.738   1.090   4.223   6.050
   24        0.739   1.088   4.232   6.059
   25        0.737   1.086   4.226   6.050
   26        0.739   1.087   4.233   6.059
   27        0.530   0.598  37.436  38.563
   28        0.740   1.096   4.233   6.069
   29        0.739   1.105   4.214   6.058
   30        0.737   1.110   4.207   6.055
   31        0.740   1.085   4.245   6.070
   32        0.739   1.094   4.224   6.057
   33        1.598   3.485   0.000   5.083
   34        1.599   3.476   0.000   5.075
   35        1.599   3.481   0.000   5.080
   36        1.598   3.481   0.000   5.079
   37        1.598   3.485   0.000   5.083
   38        1.597   3.487   0.000   5.084
   39        1.595   3.485   0.000   5.081
   40        1.588   3.508   0.000   5.096
   41        1.588   3.510   0.000   5.098
   42        1.588   3.515   0.000   5.103
   43        1.588   3.511   0.000   5.099
   44        1.588   3.511   0.000   5.099
   45        1.588   3.511   0.000   5.099
   46        1.588   3.505   0.000   5.093
   47        1.588   3.510   0.000   5.098
   48        1.596   3.481   0.000   5.077
   49        1.597   3.485   0.000   5.082
   50        1.597   3.484   0.000   5.081
   51        1.597   3.487   0.000   5.084
   52        1.597   3.485   0.000   5.082
   53        1.596   3.482   0.000   5.078
   54        1.597   3.486   0.000   5.083
   55        1.598   3.486   0.000   5.083
   56        1.594   3.495   0.000   5.089
   57        1.593   3.493   0.000   5.086
   58        1.593   3.495   0.000   5.088
   59        1.593   3.496   0.000   5.088
   60        1.594   3.494   0.000   5.087
   61        1.593   3.496   0.000   5.089
   62        1.592   3.504   0.000   5.096
   63        1.593   3.496   0.000   5.089
   64        1.598   3.484   0.000   5.083
   65        1.598   3.483   0.000   5.081
   66        1.600   3.484   0.000   5.083
   67        1.599   3.480   0.000   5.079
   68        1.599   3.482   0.000   5.081
   69        1.599   3.483   0.000   5.082
   70        1.600   3.484   0.000   5.084
   71        1.599   3.482   0.000   5.081
   72        1.586   3.529   0.000   5.114
   73        1.589   3.512   0.000   5.101
   74        1.588   3.511   0.000   5.099
   75        1.588   3.513   0.000   5.102
   76        1.588   3.515   0.000   5.103
   77        1.588   3.512   0.000   5.100
   78        1.586   3.523   0.000   5.109
   79        1.589   3.519   0.000   5.108
   80        1.597   3.485   0.000   5.082
   81        1.597   3.484   0.000   5.081
   82        1.589   3.531   0.000   5.120
   83        1.596   3.487   0.000   5.083
   84        1.596   3.491   0.000   5.087
   85        1.596   3.492   0.000   5.088
   86        1.599   3.482   0.000   5.081
   87        1.598   3.484   0.000   5.082
   88        1.595   3.492   0.000   5.086
   89        1.589   3.521   0.000   5.110
   90        1.594   3.495   0.000   5.088
   91        1.593   3.498   0.000   5.091
   92        1.594   3.492   0.000   5.086
   93        1.594   3.495   0.000   5.089
   94        1.593   3.511   0.000   5.104
   95        1.593   3.505   0.000   5.097
   96        0.565   0.002   0.000   0.567
--------------------------------------------------
tot        116.726 244.381 113.753 474.860
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.001   0.001   0.002
   10       -0.000  -0.001  -0.001  -0.003
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.001  -0.002  -0.003
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.001
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000   0.000
   27        0.007   0.008  35.980  35.995
   28       -0.000  -0.000  -0.002  -0.002
   29        0.001   0.001   0.004   0.006
   30       -0.000  -0.000   0.003   0.003
   31       -0.000  -0.000  -0.001  -0.001
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.001   0.000   0.001
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72       -0.000   0.002   0.000   0.002
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.005   0.000  -0.005
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.001  -0.020   0.000  -0.021
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.001   0.000   0.001
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.011   0.000   0.011
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96       -0.004   0.000   0.000  -0.004
--------------------------------------------------
tot          0.004  -0.002  35.982  35.984
 
    CHARGE:  cpu time    0.1400: real time    0.1392
    FORLOC:  cpu time    0.0200: real time    0.0216
    FORNL :  cpu time    1.3280: real time    1.3271
    STRESS:  cpu time    3.9320: real time    3.9370
    FORCOR:  cpu time    0.0840: real time    0.0838
    FORHAR:  cpu time    0.0280: real time    0.0284
    MIXING:  cpu time    0.0040: real time    0.0026
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1704.46002  1704.46002  1704.46002
  Ewald   -8588.59217 -8166.95682 -7174.88644    51.46675    40.35572    26.15924
  Hartree  2723.20630  2991.52772  3491.95193     1.88972    19.25963   -20.32327
  E(xc)   -2434.34796 -2423.93432 -2431.06700     0.32451     0.29852    -2.40068
  Local   -2100.40818 -2776.52308 -4210.64499   -48.04982   -58.39108    -0.35500
  n-local -1596.27884 -1618.14116 -1642.90879    74.39554    18.91464    15.70126
  augment   527.92400   528.38089   520.33016    -0.90081    -0.14931     0.82366
  Kinetic  9695.45034  9693.84703  9662.05004   -60.11188   -16.19054   -16.35874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -68.58650   -67.33971   -80.71506    19.01401     4.09758     3.24645
  in kB    -101.91522  -100.06258  -119.93750    28.25362     6.08875     4.82402
  external pressure =     -107.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1078.23
      direct lattice vectors                 reciprocal lattice vectors
     9.471199396  0.000000000  0.000000000     0.105583249  0.000000000  0.002351102
     0.000000000 11.488942540  0.000000000     0.000000000  0.087040212  0.000000000
    -0.220648810  0.000000000  9.908892586     0.000000000  0.000000000  0.100919451

  length of vectors
     9.471199396 11.488942540  9.911348958     0.105609422  0.087040212  0.100919451


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.131E+01 0.260E+00 -.179E+00   0.120E+01 -.927E-01 0.216E+00   0.105E+00 -.174E+00 -.414E-01   0.954E-05 0.121E-03 0.408E-05
   0.686E+00 0.172E+01 0.437E+00   -.730E+00 -.146E+01 -.454E+00   0.416E-01 -.259E+00 0.115E-01   0.155E-04 0.148E-03 -.269E-05
   0.756E+01 -.144E+02 -.401E+01   -.739E+01 0.138E+02 0.392E+01   -.172E+00 0.542E+00 0.808E-01   0.325E-04 -.145E-03 -.264E-04
   0.116E+01 -.407E+01 0.204E+01   -.111E+01 0.373E+01 -.192E+01   -.490E-01 0.336E+00 -.122E+00   0.410E-04 -.161E-03 0.292E-04
   -.219E+00 0.106E+01 0.780E+00   0.580E+00 -.899E+00 -.127E+00   -.365E+00 -.156E+00 -.659E+00   -.429E-04 -.111E-03 0.893E-06
   -.998E+00 0.621E+01 0.349E+01   0.140E+01 -.544E+01 -.358E+01   -.405E+00 -.764E+00 0.807E-01   -.488E-04 -.128E-03 -.738E-05
   -.158E+00 0.630E+00 -.118E+01   0.317E+00 -.965E+00 0.109E+01   -.162E+00 0.345E+00 0.915E-01   -.919E-05 0.148E-03 -.627E-04
   0.197E+01 -.228E+01 0.109E+01   -.175E+01 0.187E+01 -.985E+00   -.220E+00 0.415E+00 -.111E+00   -.188E-04 0.145E-03 0.666E-04
   0.320E+01 0.128E+02 -.148E+02   -.366E+01 -.123E+02 0.148E+02   0.457E+00 -.452E+00 -.860E-01   0.152E-03 -.451E-03 0.416E-05
   0.278E+02 0.915E+01 0.439E+02   -.274E+02 -.924E+01 -.429E+02   -.437E+00 0.933E-01 -.961E+00   0.173E-03 -.516E-03 -.692E-05
   0.441E+01 0.729E+01 -.358E+01   -.447E+01 -.704E+01 0.364E+01   0.594E-01 -.249E+00 -.622E-01   0.272E-04 0.514E-03 -.208E-03
   -.468E+01 -.311E+01 0.183E+00   0.418E+01 0.317E+01 -.624E+00   0.495E+00 -.611E-01 0.433E+00   0.752E-04 0.529E-03 0.203E-03
   0.141E+01 0.164E+01 -.320E+01   -.136E+01 -.205E+01 0.308E+01   -.515E-01 0.412E+00 0.117E+00   -.109E-04 0.332E-03 0.152E-04
   -.509E+00 0.858E+00 0.128E+01   0.637E+00 -.129E+01 -.135E+01   -.126E+00 0.435E+00 0.618E-01   -.369E-04 0.446E-03 -.601E-04
   -.307E+01 -.346E+01 -.100E+02   0.385E+01 0.486E+01 0.930E+01   -.763E+00 -.138E+01 0.703E+00   -.117E-03 -.498E-03 -.621E-04
   -.116E+01 -.547E+01 0.216E+01   0.124E+01 0.583E+01 -.214E+01   -.819E-01 -.355E+00 -.217E-01   -.131E-03 -.494E-03 0.946E-04
   -.145E+02 -.427E+02 -.209E+02   0.145E+02 0.428E+02 0.206E+02   0.150E-01 -.102E+00 0.268E+00   -.108E-03 -.765E-03 -.873E-04
   -.173E+02 -.524E+02 0.123E+02   0.173E+02 0.526E+02 -.126E+02   -.393E-01 -.162E+00 0.268E+00   -.149E-03 -.743E-03 -.441E-04
   0.638E+01 0.151E+02 0.439E+01   -.645E+01 -.152E+02 -.415E+01   0.704E-01 0.149E+00 -.250E+00   0.328E-03 0.482E-03 -.278E-03
   0.747E+01 0.183E+02 0.779E+01   -.753E+01 -.184E+02 -.756E+01   0.505E-01 0.126E+00 -.238E+00   0.931E-04 0.565E-03 0.247E-03
   0.115E+02 -.292E+02 0.106E+01   -.115E+02 0.294E+02 -.767E+00   0.584E-01 -.230E+00 -.297E+00   0.186E-03 -.560E-03 -.132E-04
   0.144E+02 -.359E+02 0.132E+02   -.144E+02 0.360E+02 -.129E+02   -.136E-02 -.891E-01 -.242E+00   0.178E-03 -.470E-03 0.575E-04
   -.922E+01 0.115E+02 -.139E+02   0.927E+01 -.116E+02 0.135E+02   -.554E-01 0.108E+00 0.321E+00   -.275E-03 0.324E-03 -.303E-03
   -.937E+01 0.138E+02 -.132E+01   0.940E+01 -.139E+02 0.104E+01   -.280E-01 0.178E+00 0.280E+00   -.219E-03 0.450E-03 0.413E-03
   -.754E+01 -.138E+02 -.145E+02   0.762E+01 0.140E+02 0.142E+02   -.710E-01 -.205E+00 0.289E+00   0.337E-03 0.625E-03 0.507E-04
   -.229E+01 -.117E+02 0.350E+00   0.232E+01 0.119E+02 -.643E+00   -.313E-01 -.165E+00 0.283E+00   0.354E-03 0.417E-03 -.386E-04
   -.507E+02 0.105E+03 -.455E+02   0.484E+02 -.105E+03 0.447E+02   0.223E+01 -.368E+00 0.778E+00   -.385E-03 -.339E-03 -.244E-03
   0.260E+01 0.379E+02 0.145E+02   -.260E+01 -.380E+02 -.142E+02   0.920E-02 0.634E-01 -.294E+00   -.357E-03 -.237E-03 0.348E-03
   0.185E+01 -.783E+01 -.914E+01   -.203E+01 0.772E+01 0.963E+01   0.182E+00 0.140E+00 -.487E+00   -.358E-03 0.100E-02 0.119E-03
   -.816E+01 -.753E+01 0.281E+02   0.795E+01 0.723E+01 -.279E+02   0.198E+00 0.310E+00 -.200E+00   -.347E-03 0.791E-03 -.172E-03
   0.857E+01 0.314E+02 -.933E+01   -.851E+01 -.317E+02 0.907E+01   -.592E-01 0.249E+00 0.259E+00   0.313E-03 -.458E-03 -.316E-03
   -.341E+01 0.300E+02 -.236E+01   0.341E+01 -.301E+02 0.215E+01   0.544E-02 0.451E-01 0.213E+00   0.344E-03 -.544E-03 0.296E-03
   -.632E+02 0.882E+02 -.215E+02   0.743E+02 -.104E+03 0.251E+02   -.112E+02 0.158E+02 -.364E+01   0.124E-03 -.130E-02 0.304E-03
   0.645E+02 -.789E+02 0.203E+02   -.772E+02 0.948E+02 -.259E+02   0.127E+02 -.158E+02 0.557E+01   0.466E-03 0.114E-02 0.467E-03
   0.719E+02 -.716E+02 0.243E+02   -.837E+02 0.875E+02 -.286E+02   0.118E+02 -.159E+02 0.427E+01   0.355E-03 0.120E-02 -.264E-03
   0.107E+03 0.839E+02 -.680E+01   -.120E+03 -.994E+02 0.303E+01   0.121E+02 0.155E+02 0.376E+01   0.636E-03 -.116E-02 -.197E-03
   0.739E+02 0.852E+02 0.324E+02   -.847E+02 -.101E+03 -.352E+02   0.108E+02 0.157E+02 0.288E+01   0.690E-03 -.137E-02 0.366E-03
   -.605E+02 -.660E+02 -.323E+02   0.717E+02 0.818E+02 0.361E+02   -.112E+02 -.158E+02 -.377E+01   -.315E-03 0.125E-02 -.148E-03
   -.612E+02 -.737E+02 -.199E+01   0.698E+02 0.866E+02 0.316E+01   -.863E+01 -.129E+02 -.118E+01   -.296E-03 0.134E-02 -.122E-03
   -.877E+02 0.360E+02 0.238E+02   0.986E+02 -.365E+02 -.306E+02   -.109E+02 0.478E+00 0.679E+01   0.315E-03 0.103E-03 -.116E-03
   -.888E+02 0.356E+02 0.316E+02   0.997E+02 -.358E+02 -.383E+02   -.109E+02 0.223E+00 0.668E+01   -.159E-04 0.549E-03 0.144E-03
   0.817E+02 -.637E+02 -.397E+02   -.937E+02 0.641E+02 0.466E+02   0.120E+02 -.381E+00 -.685E+01   -.334E-03 -.808E-03 -.121E-03
   0.816E+02 -.547E+02 -.186E+02   -.922E+02 0.551E+02 0.253E+02   0.106E+02 -.321E+00 -.672E+01   -.364E-03 -.548E-03 0.341E-03
   0.866E+02 0.333E+02 -.298E+02   -.975E+02 -.334E+02 0.368E+02   0.108E+02 0.135E+00 -.697E+01   -.391E-03 -.596E-04 0.234E-03
   0.827E+02 0.290E+02 -.250E+02   -.936E+02 -.292E+02 0.318E+02   0.109E+02 0.249E+00 -.677E+01   -.338E-03 0.265E-03 -.378E-03
   -.924E+02 -.568E+02 0.318E+02   0.105E+03 0.582E+02 -.399E+02   -.126E+02 -.146E+01 0.811E+01   0.248E-04 -.471E-03 -.130E-03
   -.874E+02 -.498E+02 0.260E+02   0.985E+02 0.502E+02 -.327E+02   -.110E+02 -.396E+00 0.670E+01   0.313E-04 -.433E-03 0.134E-03
   -.574E+02 -.879E+02 -.957E+02   0.687E+02 0.100E+03 0.107E+03   -.113E+02 -.125E+02 -.112E+02   0.101E-03 -.139E-02 -.117E-03
   -.590E+02 -.816E+02 -.696E+01   0.705E+02 0.938E+02 0.179E+02   -.116E+02 -.122E+02 -.109E+02   0.110E-03 -.160E-02 0.215E-03
   0.633E+02 0.552E+02 0.472E+02   -.752E+02 -.679E+02 -.581E+02   0.118E+02 0.127E+02 0.109E+02   0.375E-03 0.107E-02 -.432E-03
   0.654E+02 0.545E+02 0.546E+02   -.769E+02 -.669E+02 -.657E+02   0.115E+02 0.124E+02 0.110E+02   0.344E-03 0.146E-02 0.297E-03
   0.708E+02 -.642E+02 0.413E+02   -.831E+02 0.771E+02 -.521E+02   0.123E+02 -.129E+02 0.108E+02   0.453E-03 -.131E-02 -.616E-05
   0.984E+02 -.795E+02 0.683E+02   -.110E+03 0.918E+02 -.789E+02   0.119E+02 -.123E+02 0.106E+02   0.576E-03 -.132E-02 -.207E-04
   -.604E+02 0.578E+02 -.558E+02   0.720E+02 -.699E+02 0.670E+02   -.115E+02 0.121E+02 -.112E+02   -.406E-03 0.120E-02 -.429E-03
   -.662E+02 0.508E+02 -.451E+02   0.785E+02 -.634E+02 0.562E+02   -.122E+02 0.126E+02 -.111E+02   -.298E-03 0.135E-02 0.539E-03
   0.122E+03 0.467E+02 -.436E+02   -.140E+03 -.521E+02 0.545E+02   0.180E+02 0.541E+01 -.109E+02   0.345E-03 0.343E-03 -.762E-05
   0.126E+03 0.411E+02 -.381E+02   -.144E+03 -.464E+02 0.489E+02   0.180E+02 0.538E+01 -.108E+02   0.450E-03 0.523E-03 -.793E-04
   -.120E+03 -.978E+02 0.429E+02   0.138E+03 0.103E+03 -.536E+02   -.177E+02 -.475E+01 0.107E+02   -.206E-03 -.611E-03 -.215E-03
   -.122E+03 -.638E+02 0.395E+02   0.139E+03 0.688E+02 -.499E+02   -.178E+02 -.494E+01 0.104E+02   -.116E-03 -.551E-03 0.221E-03
   -.122E+03 0.358E+02 0.325E+02   0.140E+03 -.410E+02 -.433E+02   -.182E+02 0.520E+01 0.108E+02   -.322E-03 0.130E-03 -.172E-03
   -.121E+03 0.419E+02 0.481E+02   0.139E+03 -.470E+02 -.586E+02   -.180E+02 0.511E+01 0.105E+02   -.575E-04 0.426E-03 0.205E-03
   0.129E+03 -.692E+02 -.460E+02   -.146E+03 0.739E+02 0.561E+02   0.176E+02 -.472E+01 -.101E+02   0.487E-03 -.416E-03 -.197E-03
   0.126E+03 -.639E+02 -.329E+02   -.144E+03 0.694E+02 0.430E+02   0.177E+02 -.551E+01 -.100E+02   0.363E-03 -.379E-03 0.262E-03
   -.653E+02 0.814E+02 -.188E+02   0.770E+02 -.970E+02 0.227E+02   -.116E+02 0.156E+02 -.389E+01   0.296E-03 0.113E-02 -.449E-03
   -.632E+02 0.816E+02 -.206E+02   0.747E+02 -.970E+02 0.245E+02   -.116E+02 0.155E+02 -.382E+01   0.322E-03 0.994E-03 0.614E-03
   0.584E+02 -.920E+02 0.126E+02   -.703E+02 0.108E+03 -.167E+02   0.119E+02 -.156E+02 0.407E+01   -.378E-03 -.136E-02 -.159E-03
   0.331E+02 -.114E+03 0.414E+02   -.455E+02 0.130E+03 -.456E+02   0.124E+02 -.159E+02 0.417E+01   -.565E-03 -.129E-02 -.308E-03
   0.642E+02 0.820E+02 0.141E+02   -.761E+02 -.979E+02 -.182E+02   0.119E+02 0.159E+02 0.407E+01   -.367E-03 0.911E-03 -.480E-03
   0.622E+02 0.796E+02 0.288E+02   -.740E+02 -.954E+02 -.329E+02   0.118E+02 0.158E+02 0.403E+01   -.354E-03 0.104E-02 0.466E-03
   -.638E+02 -.911E+02 -.304E+02   0.760E+02 0.107E+03 0.351E+02   -.122E+02 -.162E+02 -.469E+01   -.897E-04 -.117E-02 -.256E-04
   -.666E+02 -.888E+02 -.119E+02   0.782E+02 0.104E+03 0.159E+02   -.116E+02 -.157E+02 -.401E+01   -.104E-03 -.116E-02 0.162E-03
   -.695E+02 0.789E+02 -.459E+02   0.785E+02 -.793E+02 0.435E+02   -.905E+01 0.481E+00 0.236E+01   -.120E-03 0.174E-03 -.170E-03
   -.890E+02 0.663E+02 0.743E+02   0.993E+02 -.652E+02 -.810E+02   -.104E+02 -.110E+01 0.671E+01   -.408E-04 -.215E-03 0.156E-03
   0.953E+02 -.253E+02 -.399E+02   -.106E+03 0.256E+02 0.470E+02   0.106E+02 -.314E+00 -.711E+01   0.514E-03 0.597E-03 -.421E-03
   0.923E+02 -.329E+02 -.201E+02   -.103E+03 0.329E+02 0.274E+02   0.110E+02 -.326E-01 -.726E+01   0.643E-03 0.272E-03 0.306E-03
   0.911E+02 0.545E+02 -.337E+02   -.102E+03 -.553E+02 0.401E+02   0.111E+02 0.834E+00 -.650E+01   0.627E-03 -.257E-03 0.259E-03
   0.123E+03 0.661E+02 -.110E+02   -.133E+03 -.661E+02 0.171E+02   0.108E+02 0.560E-01 -.610E+01   0.662E-03 -.371E-03 -.184E-03
   -.781E+02 0.250E+02 0.340E+02   0.888E+02 -.248E+02 -.382E+02   -.107E+02 -.219E+00 0.419E+01   -.290E-03 0.793E-03 -.412E-03
   -.891E+02 -.318E+02 0.256E+02   0.994E+02 0.317E+02 -.320E+02   -.104E+02 0.763E-01 0.641E+01   -.332E-03 0.635E-03 0.624E-03
   -.633E+02 -.470E+02 -.549E+02   0.751E+02 0.589E+02 0.659E+02   -.117E+02 -.119E+02 -.110E+02   0.428E-03 0.115E-02 -.253E-03
   -.625E+02 -.497E+02 -.470E+02   0.743E+02 0.619E+02 0.584E+02   -.118E+02 -.122E+02 -.114E+02   0.260E-03 0.106E-02 0.105E-03
   -.610E+01 0.118E+02 0.582E+01   0.147E+01 -.176E+02 -.141E+02   0.464E+01 0.575E+01 0.825E+01   -.437E-03 -.106E-02 0.256E-03
   0.511E+02 0.577E+02 0.643E+02   -.624E+02 -.695E+02 -.754E+02   0.113E+02 0.118E+02 0.111E+02   -.718E-03 -.118E-02 0.323E-03
   0.642E+02 -.444E+02 0.445E+02   -.745E+02 0.557E+02 -.558E+02   0.103E+02 -.112E+02 0.113E+02   -.621E-03 0.142E-02 0.484E-03
   0.479E+02 -.415E+02 0.569E+02   -.580E+02 0.540E+02 -.678E+02   0.101E+02 -.126E+02 0.109E+02   -.489E-03 0.139E-02 -.449E-03
   -.710E+02 0.543E+02 -.500E+02   0.828E+02 -.676E+02 0.620E+02   -.118E+02 0.133E+02 -.120E+02   0.678E-04 -.117E-02 -.230E-03
   -.623E+02 0.559E+02 -.547E+02   0.741E+02 -.682E+02 0.665E+02   -.118E+02 0.124E+02 -.117E+02   0.219E-04 -.115E-02 0.127E-03
   0.118E+03 0.643E+02 -.600E+02   -.136E+03 -.685E+02 0.719E+02   0.180E+02 0.423E+01 -.119E+02   -.630E-03 0.170E-03 0.131E-03
   0.727E+02 0.106E+03 0.258E+02   -.877E+02 -.117E+03 -.240E+02   0.150E+02 0.113E+02 -.181E+01   -.709E-03 -.153E-03 -.324E-03
   -.124E+03 -.385E+02 0.464E+02   0.143E+03 0.434E+02 -.573E+02   -.181E+02 -.496E+01 0.109E+02   0.383E-03 0.421E-03 -.463E-03
   -.122E+03 -.476E+02 0.342E+02   0.140E+03 0.535E+02 -.438E+02   -.182E+02 -.581E+01 0.968E+01   0.329E-03 0.509E-03 0.433E-03
   -.125E+03 0.597E+02 0.306E+02   0.143E+03 -.645E+02 -.419E+02   -.180E+02 0.483E+01 0.113E+02   0.126E-03 -.740E-04 -.198E-03
   -.118E+03 0.597E+02 0.506E+02   0.135E+03 -.646E+02 -.618E+02   -.178E+02 0.490E+01 0.112E+02   0.177E-03 -.399E-03 0.194E-03
   0.104E+03 -.964E+01 -.736E+02   -.122E+03 0.139E+02 0.850E+02   0.180E+02 -.427E+01 -.114E+02   -.629E-03 0.113E-02 -.262E-03
   0.113E+03 -.475E+02 -.296E+02   -.130E+03 0.537E+02 0.411E+02   0.165E+02 -.617E+01 -.115E+02   -.743E-03 0.684E-03 0.525E-03
   -.443E+01 0.104E+02 0.798E+00   0.478E+01 -.111E+02 -.876E+00   -.354E+00 0.730E+00 0.717E-01   -.541E-05 -.193E-03 -.580E-04
 -----------------------------------------------------------------------------------------------
   -.495E+01 0.161E+02 -.380E+01   0.480E-13 0.282E-12 -.212E-12   0.486E+01 -.158E+02 0.336E+01   0.657E-04 0.230E-02 0.912E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70011      9.64281      1.24808        -0.002752     -0.009790      0.000279
      4.57350      9.65187      6.19258        -0.001932     -0.002687     -0.001523
      4.70424      1.72936      3.70531         0.002198      0.002482     -0.001254
      4.54807      1.79655      8.68405         0.002873     -0.003012     -0.000800
      0.01026      3.93050      1.29345        -0.002561      0.003341     -0.001655
     -0.10498      3.97563      6.20151         0.000860      0.001350     -0.000224
     -0.08029      7.55644      3.71199        -0.001856      0.006238     -0.001640
     -0.17216      7.54217      8.69272        -0.001674     -0.001065      0.001066
      4.69836      3.85928      1.23450         0.002274     -0.004382      0.000433
      4.61817      3.86278      6.25349         0.000230     -0.001819      0.000640
      4.62763      7.63507      3.72539         0.003919      0.000820     -0.000369
      4.51311      7.64487      8.59710        -0.000505      0.001537     -0.002728
     -0.01821      9.56318      1.22413         0.001784     -0.001039     -0.001409
     -0.12748      9.57620      6.19174         0.003255      0.000515     -0.001851
     -0.04549      1.96683      3.68567         0.011518      0.013452     -0.006375
     -0.18920      1.90933      8.66645        -0.004448     -0.002351     -0.001505
      2.40456      1.01346      1.26852         0.005201      0.003369      0.003650
      2.30029      1.01242      6.20391        -0.001280     -0.002182     -0.003930
      6.96431     10.47609      3.70946        -0.000439      0.000488     -0.004366
      6.84777     10.47905      8.64730        -0.005121      0.005976      0.000128
      7.00741      0.98860      1.22039         0.001102     -0.005997      0.001476
      6.90733      1.00742      6.16702        -0.002875     -0.000732     -0.000208
      2.34233     10.47753      3.72664        -0.002262      0.004281     -0.003719
      2.24332     10.48766      8.68879         0.008061      0.010887      0.003862
      7.11935      6.75215      1.24737         0.003711     -0.003782      0.002963
      7.02550      6.75336      6.20402         0.000606     -0.002767     -0.006029
      2.19744      4.80718      3.61771        -0.010349     -0.014241      0.005939
      2.11189      4.74665      8.67950         0.002727      0.002767      0.005090
      2.32510      6.80121      1.20635         0.003517      0.021795      0.002204
      2.09026      6.68962      6.16843        -0.009483      0.012641      0.003339
      7.06805      4.73096      3.73031        -0.001963     -0.005296      0.001491
      6.99933      4.74064      8.69155         0.007682     -0.013848      0.006792
      3.33326      3.64272      9.43766        -0.001041      0.002577      0.001668
      5.91039      7.82143      0.45934         0.001475     -0.003510     -0.003262
      5.80385      7.83745      5.43518        -0.002491      0.000263     -0.000837
      5.82026      3.65581      2.97967         0.000510     -0.001064      0.000994
      5.75972      3.64688      7.93257        -0.002671     -0.004169      0.002442
      3.53592      7.91366      1.97754         0.003452     -0.004692     -0.000497
      3.39248      7.78178      6.93043        -0.003932     -0.002597     -0.006207
      8.06899     10.81836      2.13074        -0.001071     -0.004648      0.000285
      7.96743     10.83828      7.08246         0.000441      0.000621     -0.000874
      1.29030      0.62166      2.81925        -0.003082      0.000088      0.000535
      1.19178      0.66217      7.77996         0.002101      0.003617      0.000068
      1.35238     10.83702      0.34801         0.002370      0.000865     -0.001886
      1.24166     10.84521      5.30247        -0.000403      0.001701     -0.001941
      8.00277      0.65088      4.61059        -0.000886     -0.004330     -0.000333
      7.90754      0.64579      9.56168        -0.000751     -0.002248     -0.001776
      3.53803      2.20765      1.99014        -0.004871      0.001349     -0.002126
      3.45164      2.20525      6.89225         0.002669      0.003482      0.004641
      5.81630      9.28773      3.01765        -0.002110     -0.008670     -0.002419
      5.70552      9.29514      7.93787         0.000553     -0.001722     -0.002781
      5.85598      2.16738      0.52257        -0.003526     -0.001116      0.001694
      5.74025      2.19406      5.48520         0.000703      0.002615      0.001269
      3.49432      9.29805      4.43551         0.004467     -0.006658     -0.001265
      3.39769      9.30461      9.37410         0.005163     -0.001642      0.000725
      6.08095     10.88767      0.28644         0.000731     -0.003390     -0.004398
      5.96523     10.90292      5.25232        -0.001338     -0.004814     -0.000499
      3.28575      0.58263      4.65709        -0.002403     -0.000561      0.003842
      3.17710      0.57982      9.63396        -0.003104      0.004224      0.004491
      3.34278     10.91024      2.19001        -0.001075      0.001809     -0.000535
      3.23331     10.92280      7.14329         0.004199      0.003403     -0.001008
      6.01853      0.55578      2.76877         0.002114     -0.006196     -0.001992
      5.92077      0.57111      7.72389        -0.000320     -0.001035     -0.000791
      8.19552      9.39609      4.47678         0.003340     -0.002304     -0.000266
      8.08236      9.40171      9.41687         0.007154     -0.005107     -0.001951
      1.17511      2.06451      0.47306        -0.003485      0.002019     -0.003543
      1.07543      2.09543      5.44789         0.000302      0.002515     -0.001171
      1.11771      9.39594      2.96019        -0.003699      0.001321     -0.002398
      1.01329      9.42102      7.91083        -0.001621     -0.000287     -0.001115
      8.21489      2.06853      1.99253         0.000276     -0.001757      0.005840
      8.12913      2.08211      6.95483         0.002365     -0.000602     -0.002095
      3.43679      5.19326      2.01110        -0.000898      0.007328     -0.004590
      3.24699      5.07996      7.12517         0.001149      0.001911     -0.000820
      6.02420      6.40994      2.82377        -0.001161      0.000019      0.001359
      5.92508      6.38106      7.77159        -0.000615     -0.002387     -0.000814
      6.09592      5.09030      0.34394         0.001189     -0.001434     -0.001039
      5.95112      5.10147      5.30631        -0.003478      0.000240      0.002441
      3.29416      6.36994      4.61871         0.000544     -0.000573      0.001124
      3.18238      6.41393      9.52795         0.003616     -0.001469      0.001770
      8.28589      7.93041      1.93811         0.003096     -0.003410     -0.003714
      8.17754      7.93124      6.91190        -0.001016      0.000172      0.000390
      0.97696      3.46979      2.94617         0.011896      0.015365      0.017301
      0.95932      3.56099      7.97176        -0.004808      0.001541      0.000359
      1.16263      7.97622      0.46829         0.002578     -0.001596      0.003995
      1.00485      7.95434      5.47930         0.006216     -0.007153     -0.002590
      8.18430      3.54701      4.46037        -0.003919     -0.002503      0.001005
      8.13509      3.54964      9.39790        -0.006041      0.004666     -0.002586
      1.35638      5.18729      0.30370         0.002960      0.000923     -0.002409
      1.18854      5.19908      5.40241        -0.004578      0.000141      0.001578
      8.00604      6.31695      4.66079        -0.003285     -0.000657      0.002122
      7.91249      6.31514      9.61578         0.003571     -0.002977      0.000074
      8.05299      5.15357      2.19296        -0.004773     -0.002173      0.002514
      7.96819      5.16131      7.14020        -0.002295     -0.000562     -0.001902
      1.26611      6.44078      2.68863        -0.004326      0.013171      0.000025
      1.18773      6.34873      7.78599        -0.003471     -0.000061      0.005322
      3.53422      3.63228      4.52973        -0.004676      0.005177     -0.001207
 -----------------------------------------------------------------------------------
    total drift:                               -0.091235      0.311581     -0.439260


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2822.36308087 eV

  energy  without entropy=    -2822.36308087  energy(sigma->0) =    -2822.36308087
 


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


    POTLOK:  cpu time    0.7680: real time    0.7664


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   20.4400: real time   22.3903
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.071   0.145   0.000   0.217
    2        0.071   0.145   0.000   0.216
    3        0.075   0.151   0.000   0.226
    4        0.071   0.144   0.000   0.216
    5        0.077   0.157   0.000   0.234
    6        0.078   0.159   0.000   0.237
    7        0.073   0.148   0.000   0.221
    8        0.074   0.152   0.000   0.226
    9        0.450   0.754   1.643   2.848
   10        0.437   0.725   1.572   2.734
   11        0.439   0.737   1.598   2.774
   12        0.446   0.748   1.633   2.827
   13        0.440   0.743   1.597   2.780
   14        0.443   0.749   1.612   2.804
   15        0.452   0.758   1.656   2.865
   16        0.442   0.746   1.608   2.795
   17        0.737   1.083   4.217   6.036
   18        0.739   1.091   4.231   6.061
   19        0.738   1.091   4.222   6.050
   20        0.739   1.092   4.225   6.055
   21        0.742   1.093   4.258   6.093
   22        0.736   1.086   4.210   6.031
   23        0.738   1.090   4.223   6.050
   24        0.739   1.088   4.232   6.059
   25        0.737   1.086   4.226   6.050
   26        0.739   1.087   4.233   6.059
   27        0.530   0.598  37.436  38.563
   28        0.740   1.096   4.233   6.069
   29        0.739   1.105   4.214   6.058
   30        0.737   1.110   4.207   6.055
   31        0.740   1.085   4.245   6.070
   32        0.739   1.094   4.224   6.057
   33        1.598   3.485   0.000   5.083
   34        1.599   3.476   0.000   5.075
   35        1.599   3.481   0.000   5.080
   36        1.598   3.481   0.000   5.079
   37        1.598   3.485   0.000   5.083
   38        1.597   3.487   0.000   5.084
   39        1.595   3.485   0.000   5.081
   40        1.588   3.508   0.000   5.096
   41        1.588   3.510   0.000   5.098
   42        1.588   3.515   0.000   5.103
   43        1.588   3.511   0.000   5.099
   44        1.588   3.511   0.000   5.099
   45        1.588   3.511   0.000   5.099
   46        1.588   3.505   0.000   5.093
   47        1.588   3.510   0.000   5.098
   48        1.596   3.481   0.000   5.077
   49        1.597   3.485   0.000   5.082
   50        1.597   3.484   0.000   5.081
   51        1.597   3.487   0.000   5.084
   52        1.597   3.485   0.000   5.082
   53        1.596   3.482   0.000   5.078
   54        1.597   3.486   0.000   5.083
   55        1.598   3.486   0.000   5.083
   56        1.594   3.495   0.000   5.089
   57        1.593   3.493   0.000   5.086
   58        1.593   3.495   0.000   5.088
   59        1.593   3.496   0.000   5.088
   60        1.594   3.494   0.000   5.087
   61        1.593   3.496   0.000   5.089
   62        1.592   3.504   0.000   5.096
   63        1.593   3.496   0.000   5.089
   64        1.598   3.484   0.000   5.083
   65        1.598   3.483   0.000   5.081
   66        1.600   3.484   0.000   5.083
   67        1.599   3.480   0.000   5.079
   68        1.599   3.482   0.000   5.081
   69        1.599   3.483   0.000   5.082
   70        1.600   3.484   0.000   5.084
   71        1.599   3.482   0.000   5.081
   72        1.586   3.529   0.000   5.114
   73        1.589   3.512   0.000   5.101
   74        1.588   3.511   0.000   5.099
   75        1.588   3.513   0.000   5.102
   76        1.588   3.515   0.000   5.103
   77        1.588   3.512   0.000   5.100
   78        1.586   3.523   0.000   5.109
   79        1.589   3.519   0.000   5.108
   80        1.597   3.485   0.000   5.082
   81        1.597   3.484   0.000   5.081
   82        1.589   3.531   0.000   5.120
   83        1.596   3.487   0.000   5.083
   84        1.596   3.491   0.000   5.087
   85        1.596   3.492   0.000   5.088
   86        1.599   3.482   0.000   5.081
   87        1.598   3.484   0.000   5.082
   88        1.595   3.492   0.000   5.086
   89        1.589   3.521   0.000   5.110
   90        1.594   3.495   0.000   5.088
   91        1.593   3.498   0.000   5.091
   92        1.594   3.492   0.000   5.086
   93        1.594   3.495   0.000   5.089
   94        1.593   3.511   0.000   5.104
   95        1.593   3.505   0.000   5.097
   96        0.565   0.002   0.000   0.567
--------------------------------------------------
tot        116.726 244.381 113.753 474.860
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.001   0.001   0.002
   10       -0.000  -0.001  -0.001  -0.003
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.001  -0.002  -0.003
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.001
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000   0.000
   27        0.007   0.008  35.980  35.995
   28       -0.000  -0.000  -0.002  -0.002
   29        0.001   0.001   0.004   0.006
   30       -0.000  -0.000   0.003   0.003
   31       -0.000  -0.000  -0.001  -0.001
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.001   0.000   0.001
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72       -0.000   0.002   0.000   0.002
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.005   0.000  -0.005
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.001  -0.020   0.000  -0.021
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.001   0.000   0.001
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.011   0.000   0.011
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96       -0.004   0.000   0.000  -0.004
--------------------------------------------------
tot          0.004  -0.002  35.982  35.984
 

 total amount of memory used by VASP MPI-rank0   123409. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      17792. kBytes
   fftplans  :       2682. kBytes
   grid      :      17235. kBytes
   one-center:       2985. kBytes
   wavefun   :      52715. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       26.364
                            User time (sec):       24.812
                          System time (sec):        1.552
                         Elapsed time (sec):       28.611
  
                   Maximum memory used (kb):      179120.
                   Average memory used (kb):           0.
  
                          Minor page faults:       335927
                          Major page faults:            6
                 Voluntary context switches:         1959
