[Wien] Non-magnetic calculations

Dr. Komal Bapna Sat, 27 Feb 2016 03:17:24 -0800

Dear Wien users

I want to get the non-magnetic ground state of a system. I am not able to
find if there is any difference between run_lapw and runsp_c_lapw commands.
Which command I should use.

Regards

Re: [Wien] Non-magnetic calculations

Laurence Marks Sat, 27 Feb 2016 05:20:03 -0800

run_lapw uses just the full density, no spin. Probably what you want to use.

runsp_c_lapw has the same density in the up/dn spins. It can be used to
include terms such as orbital corrections with a non-magnetic density (as
up=dn).

runsp_lapw is the most general for up different from dn.

run_lapw & runsp_c_lapw are similar, different from runsp_lapw, the later
being slower.

All version take both real (inversion) and complex (no inversion) cases.

You can get information by doing "run_X -h | more" with X the different
version.

---
Professor Laurence Marks

Reference: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13892.html