[Wien] Energy of 4f levels in paramagnetic bands

[pluto]

> Is there a way to artificially shift the 4s level somewhere?

Of course I meant the 4f level. Sorry for the typo.

Lukasz


On 2023-02-20 12:19, 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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