[Wien] Energy of 4f levels in paramagnetic bands

[Jindrich Kolorenc]

Dear Lukasz,

The recipe how to perform open-core calculations in wien2k can be found
here:

  http://susi.theochem.tuwien.ac.at/reg_user/faq/open_core.html

Best regards,
Jindrich


On Mon, 20 Feb 2023, 12:19 PM (+0100), pluto via Wien 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
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