[Wien] Questions in "initso_lapw" when using "runsp_c_lapw" to run my task

[pieper]

A Hubbard U does not make much sense in a non spin polarized calculation 
- and I seem to recall that this is mentioned in the UG.

initso_lapw is, on the other hand, for spin-orbit interaction - there 
the question if you have a spin polarized case makes sense. This is also 
explained in the UG.

So the general advise seems to be stiduy the UG - and if possible some 
of the references therein.

Good luck




---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 08.07.2017 17:08, schrieb Peng Bingrui:
> Dear wien2k users
> 
> I have a question that I'd like to discuss with you.
> 
> My purpose is to use LDA+U to treat no-magnetic system. So I use
> "runsp_c_lapw -orb" to run my task, as told by the user_guide. And in
> "initso_lapw", it asks me "do you have a spinpolarized case ?" and "do
> you want to use the new structure for SO calculations ?". I answer
> "Yes" to both the two quetions. I'm not very sure whether what I do is
> right. I'd like to listen your experience and advices about this.
> 
> Thank you very much for your attention.
> 
> Bingrui Peng
> 
> from the Department of Physics,Nanjing University,China
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