[Wien] LDA+U

[Tulika Maitra]

Dear Prof. Blaha,

Thank you very much for your reply. I was trying to repeat
one calculation recently reported in PRL 95, 186401 (05) where
the authors have referred to Anisimov et. al. 1991 for their choice
of LDA+U method.

Since they have found an insulating ground state for Ca3Co2O6 (in 
agreement with the experiment) in contrast to the half-metallic ground 
state previously reported by LDA+U calculations, I was curious to know.

With best regards
Tulika Maitra

-------------------------------------------------------


On Mon, 20 Feb 2006, Peter Blaha wrote:

>
> No.
>
> You must use a non-spinpolarized version of the XC-potential, eg. switch 2
> (Hedin-Lundquist) instead of 5 in case.in0.
>
> Then the full spin-polarization will come from LDA-U(HMF).
>
> PS: Do you know WHY you want to use this ? It is not the recommended way
> and if I would be your referee I would querry the reason for this unusual
> choice.
>
>                                      P.Blaha
> --------------------------------------------------------------------------
> 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/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>