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

   Co K edge in Ca3Co2O6                                                                                                            

 Threshold: Cobalt K1 edge                                                                                                          
 Radius =  3.50
 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 = -14.000   0.100  -6.000   0.200   0.000   0.500  10.000   1.000  30.000

 Dipole component
 Quadrupole component
 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

 DAFS : (h, k, l)  Polarization   Angle_i   Angle_o  Azimuth
         1  3  1   sigma pi        0.000    90.000      scan
         1  3  1   pi    sigma    90.000     0.000      scan

 ngroup =   66, ntype = 3
   Crystal
   Space Group = R-3c:H    
   a, b, c =  9.06100  9.06100 10.36700
   alfa, beta, gamma =   90.000   90.000  120.000
    typ    posx      posy      posz      popats
     1   0.00000   0.00000   0.25000    7.0000  2.0000
     1   0.00000   0.00000   0.75000    7.0000  2.0000
     1   0.66667   0.33333   0.58333    7.0000  2.0000
     1   0.66667   0.33333   0.08333    7.0000  2.0000
     1   0.33333   0.66667   0.91667    7.0000  2.0000
     1   0.33333   0.66667   0.41667    7.0000  2.0000
     1   0.00000   0.00000   0.00000    7.0000  2.0000
     1   0.00000   0.00000   0.50000    7.0000  2.0000
     1   0.66667   0.33333   0.33333    7.0000  2.0000
     1   0.66667   0.33333   0.83333    7.0000  2.0000
     1   0.33333   0.66667   0.66667    7.0000  2.0000
     1   0.33333   0.66667   0.16667    7.0000  2.0000
     2   0.36900   0.00000   0.25000
     2   0.00000   0.36900   0.25000
     2   0.63100   0.63100   0.25000
     2   0.63100   0.00000   0.75000
     2   0.00000   0.63100   0.75000
     2   0.36900   0.36900   0.75000
     2   0.03567   0.33333   0.58333
     2   0.66667   0.70233   0.58333
     2   0.29767   0.96433   0.58333
     2   0.29767   0.33333   0.08333
     2   0.66667   0.96433   0.08333
     2   0.03567   0.70233   0.08333
     2   0.70233   0.66667   0.91667
     2   0.33333   0.03567   0.91667
     2   0.96433   0.29767   0.91667
     2   0.96433   0.66667   0.41667
     2   0.33333   0.29767   0.41667
     2   0.70233   0.03567   0.41667
     3   0.17670   0.02380   0.11380
     3   0.97620   0.15290   0.11380
     3   0.84710   0.82330   0.11380
     3   0.15290   0.97620   0.38620
     3   0.82330   0.84710   0.38620
     3   0.02380   0.17670   0.38620
     3   0.82330   0.97620   0.88620
     3   0.02380   0.84710   0.88620
     3   0.15290   0.17670   0.88620
     3   0.84710   0.02380   0.61380
     3   0.17670   0.15290   0.61380
     3   0.97620   0.82330   0.61380
     3   0.84337   0.35713   0.44713
     3   0.64287   0.48623   0.44713
     3   0.51377   0.15663   0.44713
     3   0.81957   0.30953   0.71953
     3   0.48997   0.18043   0.71953
     3   0.69047   0.51003   0.71953
     3   0.48997   0.30953   0.21953
     3   0.69047   0.18043   0.21953
     3   0.81957   0.51003   0.21953
     3   0.51377   0.35713   0.94713
     3   0.84337   0.48623   0.94713
     3   0.64287   0.15663   0.94713
     3   0.51003   0.69047   0.78047
     3   0.30953   0.81957   0.78047
     3   0.18043   0.48997   0.78047
     3   0.48623   0.64287   0.05287
     3   0.15663   0.51377   0.05287
     3   0.35713   0.84337   0.05287
     3   0.15663   0.64287   0.55287
     3   0.35713   0.51377   0.55287
     3   0.48623   0.84337   0.55287
     3   0.18043   0.69047   0.28047
     3   0.51003   0.81957   0.28047
     3   0.30953   0.48997   0.28047

 Hedin and Lundqvist exchange-correlation potential
 E_imag =    0.100 eV

 Self consistent calculation
   Radius used for the self-consistent part =   3.500 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 = 27   Non relativistic atomic calculation
   n  l     pop
   3  0    2.000
   3  1    6.000
   4  0    2.000
   3  2    7.000

 Atom type  2,  Z = 20   Non relativistic atomic calculation
   n  l     pop
   3  0    2.000
   3  1    6.000
   4  0    2.000

 Atom type  3,  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 0.933 0.533

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

   ipr =  1, Z = 27, natomsym =     6

  igr      posx     posy     posz          sym    code
    1    0.00000  0.00000  0.25000            E     1
    2    0.00000  0.00000  0.75000            i    25
    3    0.66667  0.33333  0.58333            E     1
    4    0.66667  0.33333  0.08333            i    25
    5    0.33333  0.66667  0.91667            E     1
    6    0.33333  0.66667  0.41667            i    25

   ipr =  2, Z = 27, natomsym =     6

  igr      posx     posy     posz          sym    code
    7    0.00000  0.00000  0.00000            E     1
    8    0.00000  0.00000  0.50000          C2x    22
    9    0.66667  0.33333  0.33333            E     1
   10    0.66667  0.33333  0.83333          C2x    22
   11    0.33333  0.66667  0.66667            E     1
   12    0.33333  0.66667  0.16667          C2x    22

   ipr =  3, Z = 20, natomsym =    18

  igr      posx     posy     posz          sym    code
   13    0.36900  0.00000  0.25000            E     1
   14    0.00000  0.36900  0.25000          C3z    49
   15    0.63100  0.63100  0.25000         -C3z    50
   16    0.63100  0.00000  0.75000            i    25
   17    0.00000  0.63100  0.75000         -S6z    56
   18    0.36900  0.36900  0.75000          S6z    55
   19    0.03567  0.33333  0.58333            E     1
   20    0.66667  0.70233  0.58333          C3z    49
   21    0.29767  0.96433  0.58333         -C3z    50
   22    0.29767  0.33333  0.08333            i    25
   23    0.66667  0.96433  0.08333         -S6z    56
   24    0.03567  0.70233  0.08333          S6z    55
   25    0.70233  0.66667  0.91667            E     1
   26    0.33333  0.03567  0.91667          C3z    49
   27    0.96433  0.29767  0.91667         -C3z    50
   28    0.96433  0.66667  0.41667            i    25
   29    0.33333  0.29767  0.41667         -S6z    56
   30    0.70233  0.03567  0.41667          S6z    55

   ipr =  4, Z =  8, natomsym =    36

  igr      posx     posy     posz          sym    code
   31    0.17670  0.02380  0.11380            E     1
   32    0.97620  0.15290  0.11380          C3z    49
   33    0.84710  0.82330  0.11380         -C3z    50
   34    0.15290  0.97620  0.38620          C2x    22
   35    0.82330  0.84710  0.38620       C2_120    62
   36    0.02380  0.17670  0.38620       C2_060    60
   37    0.82330  0.97620  0.88620            i    25
   38    0.02380  0.84710  0.88620         -S6z    56
   39    0.15290  0.17670  0.88620          S6z    55
   40    0.84710  0.02380  0.61380           mx    40
   41    0.17670  0.15290  0.61380        d_030    57
   42    0.97620  0.82330  0.61380        d_150    63
   43    0.84337  0.35713  0.44713            E     1
   44    0.64287  0.48623  0.44713          C3z    49
   45    0.51377  0.15663  0.44713         -C3z    50
   46    0.81957  0.30953  0.71953          C2x    22
   47    0.48997  0.18043  0.71953       C2_120    62
   48    0.69047  0.51003  0.71953       C2_060    60
   49    0.48997  0.30953  0.21953            i    25
   50    0.69047  0.18043  0.21953         -S6z    56
   51    0.81957  0.51003  0.21953          S6z    55
   52    0.51377  0.35713  0.94713           mx    40
   53    0.84337  0.48623  0.94713        d_030    57
   54    0.64287  0.15663  0.94713        d_150    63
   55    0.51003  0.69047  0.78047            E     1
   56    0.30953  0.81957  0.78047          C3z    49
   57    0.18043  0.48997  0.78047         -C3z    50
   58    0.48623  0.64287  0.05287          C2x    22
   59    0.15663  0.51377  0.05287       C2_120    62
   60    0.35713  0.84337  0.05287       C2_060    60
   61    0.15663  0.64287  0.55287            i    25
   62    0.35713  0.51377  0.55287         -S6z    56
   63    0.48623  0.84337  0.55287          S6z    55
   64    0.18043  0.69047  0.28047           mx    40
   65    0.51003  0.81957  0.28047        d_030    57
   66    0.30953  0.48997  0.28047        d_150    63

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

 E_edge =  7709.00 eV, WorkF =   3.90 eV
