[Wien] spin-orbit in L2,3 (or M4,5) ELNES calculations
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___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] spin-orbit in L2,3 (or M4,5) ELNES calculations
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___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] spin-orbit in L2,3 (or M4,5) ELNES calculations
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___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
