ad 1) no case.inm has no effect on telnes. It is used only during run_lapw.
ad 2) Yes, you should do the calculations for all non-equivalent O atoms and sum the results including their multiplicity. (at least when you see some differences in their corresponding DOS).

What you did not mention: You should create a supercell and create the core holes in the supercells. Please read the corresponding literature (or the XAS/TELNES sections in the UG and in our workshop lectures).

And: LuFeO3 is certainly a correlated material. Use GGA+U or mBJ for these calculations.

Am 23.03.2020 um 22:42 schrieb Ali Baghizhadeh:
Dear WIEN2k users

I am trying to calculate the K-edge of oxygen in h-LuFeO3 using TELNES program. I have two questions regarding a structure having few oxygen ions of different Wyckoff positions and multiplicity. For K-edge oxygen calculation, I assume we change the occupancy of specific oxygen in case.inc and add an electron to background in case.inm to run SCF.

1- After SCF convergence and before TELNES, should we modify again case.inm and remove the additional background electron or not?

2- Should we repeat SCF calculation for all non-equivalent oxygens in the structure and sum spectra of all oxygens, to represent the experimental spectrum?

Thank you in advance.


Ali Baghi zadeh


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