INPUT file example for a RIXS calculation

new RIXS_AVOUT   # unpolarized detector
atom Mn
ground_state   2p6   3d5 # define two shells as open for core hole state
# end of mandatory inputs

# begin optional inputs, strongly recommended
begin_photen # define photon energies of input beam
641.55 # strongly recommended to fit XAS parameters before RIXS calculation
643.55
end_photen
scaler_coulomb 0.8 # scale first principles matrix elements el-el interaction, for screening
scaler_xtal_field 1.4 # scale Xtal field charges to parametrize the ligand field
scaler_so_coupling   0.97 # scale first principles matrix elements for S-O coupling for screening
threshold_corr 6.3 # [eV] adjust Xray threshold energy
core_hole_broad 0.2 # [eV] define core hole lifetime, Lorentzian
final_state_broad 0.12 # [eV] final state lifetime, Lorentzian
polar_in 0.3420   0   0.9397   # define linear polarization direction of incoming Xray
beam_out 0.3420   0   0.9397   # outgoing Xray beam at right angle to incoming beam
spa
begin_xtal # define ligand field effect by point charges
1.00 # scale 1 for Angstrom as length units
2.22 0.00   0.00   -2.0   # X Y Z Q
-2.20 0.00 0.00 -2.0 # structural parameters XYZ imply site symmetry and orientation
0.00 2.20 0.00 -2.0 # charge parameter Q simulates ligand and Xtal field
0.00 -2.20 0.00 -2.0
0.00 0.00 2.20 -2.0
0.00 0.00 -2.20 -2.0
end_xtal

DORA link: Article containing a similar RIXS calculation

further input options related to RIXS

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