[Wien] SOC

[Fecher, Gerhard]

Your question two answers your question one
Answer to 2 is, yes, but take care that it is converged with respect to k points and Rkmax

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-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Seyyed Amir Abbas Emami [a.a.emami at birjand.ac.ir]
Gesendet: Dienstag, 8. September 2015 20:22
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] SOC

​dear users

I am trying to calculate band structure in the presence of spin-orbit interaction.Now i have an elementary  question about this.I read mailing list but i could not find my answer. I am a little bit confused.
1- Does the magnetization direction(specified in .inso) effect on band structure. If it is. which direction is appropriate?
2-Can the energy in the end of scf file be a good criteria for determination of easy axis?

Any suggestion will be appreciate in advanced