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 _______________________________________________ Wien mailing list Wien@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
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