   FDMNES program, Revision 2 July 2009           
   Date = 02 07 2009                              
   Time = 14 h 17 mn 56 s                         

   Iron K edge in magnetite, high temperature, without E1-E2                                                                        
   FDMNES program, Revision 2 July 2009                                                                                             
   Date = 02 07 2009                                                                                                                
   Time = 14 h 17 mn 56 s                                                                                                           
                                                                                                                                    
 Threshold: Iron K1 edge                                                                                                            
 Radius =  3.00                                                                                                                     
 icheck = 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1                                                                           
 Range = -12.000   0.100  -6.000   0.200  -2.000   0.500  20.000   1.000  30.000                                                    
            2.000  60.000                                                                                                           
 Dipole component                                                                                                                   
 Quadrupole component
 ... But dipole-quadrupole component neglected in the output
 Non-relativistic calculation                                                                                                       
 Non-magnetic calculation                                                                                                           
 Real bases                                                                                                                         
 Multiple scattering calculation (Green)                                                                                            
    Optimized type muffin-tin radius                                                                                                
    Overlap of the muffin-tin radius  =  0.10                                                                                       
    Limitation on the maximum value of l                                                                                            
                                                                                                                                    
 Calculation in double precision                                                                                                    
                                                                                                                                    

 Calculation in double precision

 DAFS : (h, k, l)  Polarization   Angle_i   Angle_o  Azimuth
         0  0  2   sigma sigma     0.000     0.000    45.000
         0  0  6   sigma sigma     0.000     0.000    45.000
 ngroup =   56, ntype = 2                                                                                                           
   Crystal                                                                                                                          
   Space Group = Fd-3m:1                                                                                                            
   a, b, c =  8.39400  8.39400  8.39400                                                                                             
   alfa, beta, gamma =   90.000   90.000   90.000                                                                                   
    typ    posx      posy      posz      popats                                                                                     
     1   0.62500   0.62500   0.62500    5.5000  2.0000  0.5000                                                                      
     1   0.62500   0.87500   0.87500    5.5000  2.0000  0.5000                                                                      
     1   0.37500   0.37500   0.62500    5.5000  2.0000  0.5000                                                                      
     1   0.87500   0.62500   0.87500    5.5000  2.0000  0.5000                                                                      
     1   0.62500   0.37500   0.37500    5.5000  2.0000  0.5000                                                                      
     1   0.87500   0.87500   0.62500    5.5000  2.0000  0.5000                                                                      
     1   0.37500   0.62500   0.37500    5.5000  2.0000  0.5000                                                                      
     1   0.62500   0.12500   0.12500    5.5000  2.0000  0.5000                                                                      
     1   0.37500   0.87500   0.12500    5.5000  2.0000  0.5000                                                                      
     1   0.87500   0.12500   0.37500    5.5000  2.0000  0.5000                                                                      
     1   0.87500   0.37500   0.12500    5.5000  2.0000  0.5000                                                                      
     1   0.37500   0.12500   0.87500    5.5000  2.0000  0.5000                                                                      
     1   0.12500   0.62500   0.12500    5.5000  2.0000  0.5000                                                                      
     1   0.12500   0.87500   0.37500    5.5000  2.0000  0.5000                                                                      
     1   0.12500   0.37500   0.87500    5.5000  2.0000  0.5000                                                                      
     1   0.12500   0.12500   0.62500    5.5000  2.0000  0.5000                                                                      
     1   0.00000   0.00000   0.00000    5.5000  2.0000  0.5000                                                                      
     1   0.25000   0.25000   0.25000    5.5000  2.0000  0.5000                                                                      
     1   0.00000   0.50000   0.50000    5.5000  2.0000  0.5000                                                                      
     1   0.25000   0.75000   0.75000    5.5000  2.0000  0.5000                                                                      
     1   0.50000   0.00000   0.50000    5.5000  2.0000  0.5000                                                                      
     1   0.75000   0.25000   0.75000    5.5000  2.0000  0.5000                                                                      
     1   0.50000   0.50000   0.00000    5.5000  2.0000  0.5000                                                                      
     1   0.75000   0.75000   0.25000    5.5000  2.0000  0.5000                                                                      
     2   0.38000   0.38000   0.38000                                                                                                
     2   0.87000   0.87000   0.87000                                                                                                
     2   0.87000   0.63000   0.63000                                                                                                
     2   0.62000   0.62000   0.38000                                                                                                
     2   0.63000   0.87000   0.63000                                                                                                
     2   0.38000   0.62000   0.62000                                                                                                
     2   0.63000   0.63000   0.87000                                                                                                
     2   0.62000   0.38000   0.62000                                                                                                
     2   0.38000   0.88000   0.88000                                                                                                
     2   0.87000   0.37000   0.37000                                                                                                
     2   0.87000   0.13000   0.13000                                                                                                
     2   0.62000   0.12000   0.88000                                                                                                
     2   0.63000   0.37000   0.13000                                                                                                
     2   0.38000   0.12000   0.12000                                                                                                
     2   0.63000   0.13000   0.37000                                                                                                
     2   0.62000   0.88000   0.12000                                                                                                
     2   0.88000   0.38000   0.88000                                                                                                
     2   0.37000   0.87000   0.37000                                                                                                
     2   0.37000   0.63000   0.13000                                                                                                
     2   0.12000   0.62000   0.88000                                                                                                
     2   0.13000   0.87000   0.13000                                                                                                
     2   0.88000   0.62000   0.12000                                                                                                
     2   0.13000   0.63000   0.37000                                                                                                
     2   0.12000   0.38000   0.12000                                                                                                
     2   0.88000   0.88000   0.38000                                                                                                
     2   0.37000   0.37000   0.87000                                                                                                
     2   0.37000   0.13000   0.63000                                                                                                
     2   0.12000   0.12000   0.38000                                                                                                
     2   0.13000   0.37000   0.63000                                                                                                
     2   0.88000   0.12000   0.62000                                                                                                
     2   0.13000   0.13000   0.87000                                                                                                
     2   0.12000   0.88000   0.62000                                                                                                
                                                                                                                                    
 Hedin and Lundqvist exchange-correlation potential                                                                                 
                                                                                                                                    
 Self consistent calculation                                                                                                        
   Radius used for the self-consistent part =   3.000 A                                                                             
   Maximum number of iteration =   1                                                                                                
   Weight = 0.000                                                                                                                   
   Delta energy for convergence =  1.000 eV / atom                                                                                  
   Non excited absorbing atom in this part                                                                                          
                                                                                                                                    
 Sequential calculation                                                                                                             
                                                                                                                                    
 Atom type  1,  Z = 26   Non relativistic atomic calculation                                                                        
   n  l     pop                                                                                                                     
   3  0    2.000                                                                                                                    
   3  1    6.000                                                                                                                    
   4  0    2.000                                                                                                                    
   3  2    5.500                                                                                                                    
   4  1    0.500                                                                                                                    
                                                                                                                                    
 Atom type  2,  Z =  8   Non relativistic atomic calculation                                                                        
   n  l     pop                                                                                                                     
   1  0    2.000                                                                                                                    
   2  0    2.000                                                                                                                    
   2  1    4.000                                                                                                                    
                                                                                                                                    
 FDM atom radius = 1.000 0.533                                                                                                      
                                                                                                                                    

 Sequential calculation

 Atom type  1,  Z = 26   Non relativistic atomic calculation
   n  l     pop
   3  0    2.000
   3  1    6.000
   4  0    2.000
   3  2    5.500
   4  1    0.500

 Atom type  2,  Z =  8   Non relativistic atomic calculation
   n  l     pop
   1  0    2.000
   2  0    2.000
   2  1    4.000

 FDM atom radius = 1.000 0.533

 ---- Symsite ----------------------------------------------------------------------------------------------------------

   ipr =  1, Z = 26, natomsym =    16

  igr      posx     posy     posz          sym    code
    1    0.62500  0.62500  0.62500            E     1
    2    0.62500  0.87500  0.87500     -C3_1-11     5
    3    0.37500  0.37500  0.62500      C3_1-11     4
    4    0.87500  0.62500  0.87500      C3_-111     6
    5    0.62500  0.37500  0.37500     -C3_1-11     5
    6    0.87500  0.87500  0.62500      C3_1-11     4
    7    0.37500  0.62500  0.37500      C3_-111     6
    8    0.62500  0.12500  0.12500            E     1
    9    0.37500  0.87500  0.12500      C3_1-11     4
   10    0.87500  0.12500  0.37500      C3_-111     6
   11    0.87500  0.37500  0.12500      C3_1-11     4
   12    0.37500  0.12500  0.87500      C3_-111     6
   13    0.12500  0.62500  0.12500            E     1
   14    0.12500  0.87500  0.37500     -C3_1-11     5
   15    0.12500  0.37500  0.87500     -C3_1-11     5
   16    0.12500  0.12500  0.62500            E     1

   ipr =  2, Z = 26, natomsym =     8

  igr      posx     posy     posz          sym    code
   17    0.00000  0.00000  0.00000            E     1
   18    0.25000  0.25000  0.25000       C2_110    10
   19    0.00000  0.50000  0.50000            E     1
   20    0.25000  0.75000  0.75000       C2_110    10
   21    0.50000  0.00000  0.50000            E     1
   22    0.75000  0.25000  0.75000       C2_110    10
   23    0.50000  0.50000  0.00000            E     1
   24    0.75000  0.75000  0.25000       C2_110    10

   ipr =  3, Z =  8, natomsym =    32

  igr      posx     posy     posz          sym    code
   25    0.38000  0.38000  0.38000            E     1
   26    0.87000  0.87000  0.87000      C2_-110    11
   27    0.87000  0.63000  0.63000       C2_011    14
   28    0.62000  0.62000  0.38000      C3_1-11     4
   29    0.63000  0.87000  0.63000       C2_101    12
   30    0.38000  0.62000  0.62000     -C3_1-11     5
   31    0.63000  0.63000  0.87000       C2_110    10
   32    0.62000  0.38000  0.62000      C3_-111     6
   33    0.38000  0.88000  0.88000            E     1
   34    0.87000  0.37000  0.37000      C2_-110    11
   35    0.87000  0.13000  0.13000       C2_011    14
   36    0.62000  0.12000  0.88000      C3_1-11     4
   37    0.63000  0.37000  0.13000       C2_101    12
   38    0.38000  0.12000  0.12000     -C3_1-11     5
   39    0.63000  0.13000  0.37000       C2_110    10
   40    0.62000  0.88000  0.12000      C3_-111     6
   41    0.88000  0.38000  0.88000            E     1
   42    0.37000  0.87000  0.37000      C2_-110    11
   43    0.37000  0.63000  0.13000       C2_011    14
   44    0.12000  0.62000  0.88000      C3_1-11     4
   45    0.13000  0.87000  0.13000       C2_101    12
   46    0.88000  0.62000  0.12000     -C3_1-11     5
   47    0.13000  0.63000  0.37000       C2_110    10
   48    0.12000  0.38000  0.12000      C3_-111     6
   49    0.88000  0.88000  0.38000            E     1
   50    0.37000  0.37000  0.87000      C2_-110    11
   51    0.37000  0.13000  0.63000       C2_011    14
   52    0.12000  0.12000  0.38000      C3_1-11     4
   53    0.13000  0.37000  0.63000       C2_101    12
   54    0.88000  0.12000  0.62000     -C3_1-11     5
   55    0.13000  0.13000  0.87000       C2_110    10
   56    0.12000  0.88000  0.62000      C3_-111     6

 ---- Esdata -----------------------------------------------------------------------------------------------------------

 E_edge =  7112.00 eV, WorkF =   4.70 eV
