[Wien] wien2wannier with SOC in WIEN2k 16.1

[Fecher, Gerhard]

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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Elias Assmann [elias.assmann at 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