[Wien] TELNES calculation

[Peter Blaha]

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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