[Wien] TELNES calculation

[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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