[Wien] About core-hole calculations for XSPEC:

[Peter Blaha]

>
> 1) I want to calculate XAS S and P of Tl3PS4 compound. Can i remove electrons from 2 atom(S and P)  at the same time? Or only can calculate XASfor each case.

No, just one at a time, and also extra calculations for K or L edges.

> 2) For XAS need make core-hole in supercell, first remove 1-e of atom (case.ins)  and add one valence e (case.in2).
it's full core-hole? My question how make 0.5 core hole in supercell, what's file need change?

The same files, just reduce(add only 0.5 instead of 1.0 ??

> 3)For XSPEC (case.inxs)
>
> ***
>
> 1.00            (S)
> 2.0	        (gamma0)

These are broadening parameters. You have to adjust them yourself. It depends on the experiment
(some have excellent spectroscopy resolution, older experimental data may have larger ones,
and on the core hole/atom; some have short lifetime --> larger broadening, others ....

Typically, I would use smaller values to get more structure in the spectrum (like 0.5 0.5 or even less).

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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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