In the experimental data, a sharp peak at 8983 eV related to the 1s-4p transition which is a fingerprint of linear digonal compound. When I tried to reproduce the same with the FEFF simulation, I obtained only the shoulder at 8983 eV instead of a sharp peak (highlighted with a green circle in the figure). I attached the figure for better understanding. Would anyone kindly provide insight into how to overcome this issue? Thank you.

Here is my input information for the FEFF.

CONTROL 1 1 1 1 1 1

PRINT 1 0 0 0 0 0

EDGE K

S02 1.0

SCF 5.0 0 100 0.2 3

MULTIPOLE 0

SETEDGE

LDOS -30 30 0.1

COREHOLE RPA

XANES 5.0 0.04 0.03

FMS 5.0 0

EXCHANGE 2.0 0 0 -1