Dear Hanghui, yes the order of the d states is the same when the occupation matrix is constructed.
regards, Matteo On Fri, Jan 6, 2012 at 2:01 PM, Hanghui Chen <chenhanghuipwscf at gmail.com>wrote: > Dear PWscf developers, > I have a simple question. I know that in the post-processing, the > atomic projection of d-orbital has the following order: dz^2, dxz, dyz, > dx^2-y^2 and dxy. However, when I turn on the Hubbard U on d orbitals, > there is an 'occupations' matrix which is calculated based on atomic > d-orbital. Does any one know the order of d-orbital basis? Is it the same > as the orbital order of atomic projection in the post processing? > Thank you very much. > > Hanghui Chen > Department of Physics > Yale University > > _______________________________________________ > 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120107/ad6440e8/attachment.htm
