[Wien] Energy of 4f levels in paramagnetic bands

[Laurence Marks]

I am highly dubious of +U for 4f, as it dumps them low in many cases. I
suggest using -eece and (if you must) runsp_c. You can also use runsp_c
with +U if you want.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Mon, Feb 20, 2023, 05:19 pluto via Wien <wien at zeus.theochem.tuwien.ac.at>
wrote:

> Dear All,
>
> I am calculating one of the Kagome materials. It includes a 4f element.
>
> I need non-magnetic bands, because my experiments are made above the
> magnetic transition temperature. People typically use U around 6 eV on
> the 4f level for this material. I know that paramagnetic phase of
> local-moment 4f compound is more complicated, but people often
> approximate it with non-magnetic DFT bands.
>
> The problem is that without FM the 4f bands are not exchange split and
> they land around the Fermi level, obscuring the interesting valence
> bands. And with magnetic calculation (runsp) all non-4f bands are
> slightly exchange split, which I need to avoid.
>
> Is there a way to artificially shift the 4s level somewhere? Or just to
> remove them, treat them as core? I understand these kind of procedures
> are called the "frozen core approx.".
>
> Best,
> Lukasz
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230220/e44ca5e7/attachment.htm>