[Wien] TELNES calculation

[Ali Baghizhadeh]

Dear Prof. Blaha

Thank you very much. I did create supercell (2x2x1) and I am using LDA+U. Again some oxygen have multiplicity of 3, which may result in increase in the intensity of that specific oxygen. Currently I do non-spin polarized calculations, but I wish to introduce AFM state in the cell, on Fe ions. As oxygen is non-magnetic, I do not know how much the spin state of Fe ions will affect the TELNES spectra?


Best regards

Ali

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: 24 March 2020 07:05:43
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] TELNES calculation

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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