! Main indata file for fdmnes
! Calculation on FeO6 using the multiple scattering approch
! with convolution, comparison with an experimental spectra and fit.

 Filout
   xanout/test_stand/feo6

 Range
 -6.  0.1  -3. 0.2  0. 0.5 20. 1. 40. 2. 60.

 Radius
  3.0

 Green
 No_fermi    ! to avoid the Fermi level calculation

 Molecule
     2.16  2.16  2.16  90. 90. 90.    = a, b, c, alpha, beta, gamma
 26  0.0   0.0   0.0                  = Z, x, y, z
  8  1.0   0.0   0.0   
  8 -1.0   0.0   0.0 
  8  0.0   1.0   0.0  
  8  0.0  -1.0   0.0  
  8  0.0   0.0   1.0  
  8  0.0   0.0  -1.0  

! keywords for the convolution

 Convolution
 Efermi
  -4.8
 Estart
 -10.

! keywords for the comparison with the experiment and fit 

 Experiment
entree/test_stand/feo6_exp.txt

 Gen_shift
 -2. 2. 21

 Parameter
   Par_abc
   -10. 0. 3

 End

