[Wien] TELNES calculation

[Ali Baghizhadeh]

Thank you Pavel. I will do accordingly.

Best regards

Ali

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Pavel Ondračka <pavel.ondracka at email.cz>
Sent: 24 March 2020 10:38:44
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] TELNES calculation

Dear Ali,

please do core holes only for atoms with multiplicity 1 (otherwise you
add multiple core hole at once, and you will get interaction between
them, which is what you want to avoid with the supercell in the first
place)! Just name (number) one oxygen atom for every non-equivalent
oxygen position, so that the symmetry is reduced as needed. Than of
course you do the core hole and TELNES calculations just for the named
atoms and sum the spectra with weights according to the correct
multiplicities.

Best regards
Pavel

On Tue, 2020-03-24 at 07:37 +0000, Ali Baghizhadeh wrote:
> 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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