[Wien] (no subject)

[Василий Прядченко]

Dear Peter Blaha and others

Using wien2k, I've calculated L3-edge XAS and Lβ5 XAS spectra of PtO2
and obtained a good agreement with the experiment data (both for
emission and absorption). However, the same calculations of PtS2 &
Au2S didn't give the expected agreement. By calculating PtS2 I didn't
manage to get the agreement for XAS and in case with Au2S - for XES. I
think such disagreements are connected with the necessity of basis set
expanding when I replace oxygen atoms for sulfur atoms. Could you
please recommend how to construct basis set in this concrete case.
Moreover, in my opinion, for simulating L3-edge XAS can be important
to include the core-hole at 2p level in calculation. In this case how
to do this?

Thanks in advance,
best wishes,
Vasiliy Pryadchenko, post-graduate student, physics faculty, Southern
Federal University, Russia.