[Wien] About core-hole calculations for XSPEC:

[Tuan Vu]

Dear WIEN2k users


I am using WIEN 14.2 version. I have some question, can explain me!

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 XAS for each case.

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?

3)For XSPEC (case.inxs)

***

1.00            (S)
2.0	        (gamma0)

***

For my case XAS for S and P, what value S and gamma0 for my case?


Sincerely yours
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