! Indata file for Fdmnes
! RXS with azimuthal scan and Xanes for Co-K edge in Ca3Co2O6.
! Multiple scattering calculation with quadrupole component.
! convolution of the scan file and selection of azimuth scan at a specific energy.

 Comment
   Co K edge in Ca3Co2O6 

 Filout 
  xanout/test_stand/ca3co2o6

 Range
  -14.0 0.1 -6. 0.2  0. 0.5 10.0 1.0 30.0   

 Radius
  3.5

 Green

 Eimag
 0.1
 Quadrupole
 Density
 Polarise

 Rxs
 1 3 1  1 2
 1 3 1  2 1

 Atom
  27 2  3 2 7. 4 0 2. 
  20 0
   8 0

 Spgroup
  R-3c:H

 Crystal
      9.061    9.061   10.367   90.   90.   120.   ! da Fjellvag et al. J. Sol. St. Chem. 124, 190 (1996)

  1   0.0000   0.0000   0.2500    ! Co(2)  sym= 32 (6a)         
  1   0.0000   0.0000   0.0000    ! Co(1)  sym= -3 (6b)
  2   0.3690   0.0000   0.2500    ! Ca
  3   0.1767   0.0238   0.1138    ! O
  
 Convolution

 Scan
xanout/test_stand/ca3co2o6_1_scan.txt
xanout/test_stand/ca3co2o6_2_scan.txt
xanout/test_stand/ca3co2o6_scan_conv.txt

 Selec_input
 xanout/test_stand/ca3co2o6_scan_conv.txt

 Selec_output
 xanout/test_stand/ca3co2o6_scan_e66_conv.txt

 Energy
  -6.558

 Reflection
  1 2

 Azimuth

 End

 
