[Pw_forum] U calculation with noncollinear spins

[Peng Chen]

Dear Dr. Matteo,

Thanks for your reply! That is very useful. I will try and see what is the
result.

On Mon, Sep 24, 2012 at 11:08 PM, Matteo Cococcioni <matteo at umn.edu> wrote:

> Dear Peng,
>
> I'm not expert of the non collinear implementation but I would expect
> the U to not depend strongly on the orientation of localized magnetic
> moments. So, at first approximation, you could use the one you compute
> the usual way, from collinear magnetism.
>
> HTH,
>
> Matteo
>
>
>
> On Mon, Sep 24, 2012 at 8:53 PM, Peng Chen <pchen at ion.chem.utk.edu> wrote:
> > Dear All,
> >
> > It looks like the noncollinear calculation only supports
> lda_plus_u_kind=1
> > currently, and it can not be used with Hubbard_alpha to calculate U. So
> is
> > there a way to calculate U for lda_plus_u_kind=1 or will noncollinear
> > calculation support lda_plus_u_kind=0 in the near future?
> >
> > --
> >   Best Regards.
> >         Peng
> >
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> >
>
>
>
> --
> Matteo Cococcioni
> Department of Chemical Engineering and Materials Science,
> University of Minnesota
> 421 Washington Av. SE
> Minneapolis, MN 55455
> Tel. +1 612 624 9056    Fax +1 612 626 7246
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>



-- 
  Best Regards.
        Peng
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