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 ?


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
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.


> ->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.


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