Re: [Wien] Energy of 4f levels in paramagnetic bands

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 "Rese

Re: [Wien] Energy of 4f levels in paramagnetic bands

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 mat

Re: [Wien] Energy of 4f levels in paramagnetic bands

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 experim

[Wien] Energy of 4f levels in paramagnetic bands

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