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

Hajar Nejati hajar.nejatipoor at yahoo.com
Sat Jan 2 16:16:15 CET 2016


Dear WIEN2k developers, 
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 2p3/25. sum up the L2 and L3 spectra results
Many thanks in advance for your help,

Hajar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160102/b6e0c276/attachment.html>


More information about the Wien mailing list