[Wien] (no subject)

[Peter Blaha]

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