[Wien] LDA+U

[Hua Wu]

Dear Tulika,

  I did that job you mentioned. Actually I used LSDA+U(SIC)
but not LDA+U. In that paper, however, the ORIGINAL paper 
about LDA+U was quoted.

best wishes -- Hua Wu 
On Monday 20 February 2006 16:31, Tulika Maitra wrote:
> 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/
> > ------------------------------------------------------------
> >--------------
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-- 
Dr. Hua WU

II. Physikalisches Institut
der Uni. zu Koeln,
Zuelpicher Str. 77,
D-50937 Koeln
Germany

Email: wu at ph2.uni-koeln.de
Tel: +49-221-4703599
Fax: +49-221-4705178