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
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Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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