[Wien] spin-orbit in L2,3 (or M4,5) ELNES

[Peter Blaha]

ELNES should calculate the spin-orbit splitting of the core state 
automatically (or you can specify it explicitly in the input).

However, it still uses a single particle, final state approximation and 
a statistical branching ration (2:3 for L2,3), so it is useless to 
repeat the calculations with a core-hole in p-1/2 and another one in 
p-3/2. This will give identical results.

When you want to include SO for the valence electrons, be sure to 
calculate the x lapwso step and the qtls with so !!


> Could anyone please explain to me the role of spin-orbit in L2,3 (or
> M4,5)  ELNES calculations? In particular, suppose I am trying to get
> L2,3 ELNES of  non-magnetic compounds.
> Does ELNES know about spin-orbit coupling and L2 vs. L3? In other words,
> how
> can I get the correct L2,3 ELNES of a compound (for example, L2,3 of Ti
> in TiC)  with wien2k code?
>
> If I say true,
> 1. initializing with changing the occupation number of 2p1/2 in  case.inc.
> 2. running a spin-orbit scf (run_lapw -so -ec 0.0001 -p)
> 3. telnes3 program in tasks section.
> 4. repeating above statements for 2p3/2
> 5. sum up the L2 and L3 spectra results
> Many thanks in advance for your help
> Hajar
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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