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How to interpret EGEINVAL for Spin Orbit Coupling calculation

Posted: Thu Apr 16, 2009 5:12 pm
by hatdau
Dear VASPers,

I am trying to get bands structure of Fe (FCC) with LSORBIT=.TRUE. (SOC)but I there're somethings make me confused.

It's very easy to do it with out SOC from EIGENVAL file. However. w/ SOC in EGEINVAL I got double numbers of band in comparison to w/o SOC (say for non SOC I have 8 bands, with SOC I have 18). When I plot it, it seems to me that I have two set of band put together with some shifts.

Could someone show me how to get the bands structure properly.

Thanks
<span class='smallblacktext'>[ Edited ]</span>

Re: How to interpret EGEINVAL for Spin Orbit Coupling calculation

Posted: Wed Sep 11, 2024 1:59 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP