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 > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Best Regards. Peng -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120924/b8f116fc/attachment.htm
