With SO each wave function will still have a "up" and a ""down" part, but they are connected and cannot be separated, (indeed not s(1/2,+1/2) or s(1/2,-1/2), at least in the 2 component version they are purely up or down, as well as all others with j=l+s, mj=+-j). how does Wannier deal with the |j, m_j> or say better with the relativistic |kappa, mu> wave functions ?
Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Elias Assmann [elias.assm...@gmail.com] Gesendet: Freitag, 16. Dezember 2016 06:56 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] wien2wannier with SOC in WIEN2k 16.1 On 12/15/2016 10:13 PM, Kefeng Wang wrote: > Thanks a lot for your help and explanation. With the new script > write_inwf_lapw, everything works fine now. Great. > ->For this one, the exact error message is “recommended file > ‘GaAs.spaghetti_ene’ not found (will continue)”. But it does not affect > the calculation since spaghetti file is only for reference. I believe > the command did not recognize the “spaghettiup_ene” and > “spaghettidn_ene” file. If I am not mistaken (certainly people on this list can correct me if I am), with SOC you should have called spaghetti as ‘x spaghetti -so’, which would have produced GaAs.spaghetti_ene. In the presence of SOC, a priori it does not make sense to talk of separate “↑” and “↓” states. Elias _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html