[Wien] 4f in core

[Peter Blaha]

> Does anybody know if it is possible and how to force 4f states to stay in
> core? I guess that this can be done by adding a confining potential to
> case.vsp for this particular orbital. I know that I can use the two window
> semicore scheme, but for whatever reason I am not getting satisfactory
> results so I'd like to try f's in core if possible.

LCORE requires positive eigenvalues, thus one can add (and subract) a
constant to the potential and calculate 4f states there (see inc
description in UG). However, I don't have too good experience with this
and prefer LDA+U.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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