[Wien] (no subject)

[Василий Прядченко]

Thanks!

2011/8/30, Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> No, I very much doubt that it has to do with a basisset problem.
> In the APW method you have an equally good basisset for all atoms of the
> periodic table.
>
> XAS: Yes, for XAS you should ALWAYS use a core hole calculation. The
> groundstate DOS usually does not give reasonable XAS spectra.
> In short: create a supercell (around 16-64 atoms) and make ONE Pt atom
> "special", naming it Pt1.
> After initialization remove one electron from the corresponding atom in
> case.inc and add an electron in case.in2.
> Run the scf; remove the extra e in case.in2 and run the xspec task.
>
> XES: You should see the groundstate DOS.
> If it does not fit to experiment, make sure the strucutre is ok, and
> also your calculation and also the experiment.
>
> Spin-orbit coupling ????
>
> Am 30.08.2011 17:52, schrieb Василий Прядченко:
>> Dear Peter Blaha and others
>> Using wien2k, I've calculated L3-edge XAS and Lβ5 XAS spectra of PtO2and
>> obtained a good agreement with the experiment data (both foremission and
>> absorption).
>
> However, the same calculations of PtS2&Au2S didn't give the expected
> agreement.
>
> By calculating PtS2 I didn'tmanage to get the agreement for XAS and in
> case with Au2S - for XES.
>
> Ithink such disagreements are connected with the necessity of basis
> setexpanding when I replace oxygen atoms for sulfur atoms.
>
> Could youplease recommend how to construct basis set in this concrete case.
>
> Moreover, in my opinion, for simulating L3-edge XAS can be importantto
> include the core-hole at 2p level in calculation.
>
> In this case howto do this?
>> Thanks in advance,best wishes,Vasiliy Pryadchenko, post-graduate student,
>> physics faculty, SouthernFederal University,
>> Russia._______________________________________________Wien mailing
>> listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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