[Pw_forum] U calculation with noncollinear spins

Matteo Cococcioni matteo at umn.edu
Tue Sep 25 05:08:54 CEST 2012

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.



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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