Dear Ricardo, On Thu, Jan 13, 2011 at 8:16 AM, Ricardo Faccio <rfaccio at fq.edu.uy> wrote:
> Dear QE users > > I'm trying to understand what is the correspondence between the d-orbital > diagonal elements of the occupation matrix and the atomic d-orbitals used > as > projectors. I found two responses in the mailing list, but they have > different orbital ordering. I would like to know if the following is > correct: > > > $$$$$$ > atom 4 spin 1 > eigenvalues: 0.7294836 0.7306191 0.7326025 0.7629065 0.8283887 > eigenvectors > 1 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 > 2 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 > 3 -0.0087135 0.0000000 0.0000000 0.9999620 0.0000000 > 4 0.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 > 5 -0.9999620 0.0000000 0.0000000 -0.0087135 0.0000000 > occupations > 0.828 0.000 0.000 0.001 0.000 > 0.000 0.731 0.000 0.000 0.000 > 0.000 0.000 0.729 0.000 0.000 > 0.001 0.000 0.000 0.733 0.000 > 0.000 0.000 0.000 0.000 0.763 > $$$$ > > .....Do we have this? > z2-r2 / xz / yz / x2-y2 / xy > this is how the basis of d states is ordered (growing |m| from 0 to 2). > n 0.8283887 0.7306191 0.7294836 0.7326025 0.7629065 > In this particular case the matrix is diagonal so the eigenvectors coincide with the basis vectors. Yes, 0.7294 is the occupation of yz, 0.7306 of xz, 0.7326 of x2-y2, etc. as can be read from the composition of the eigenvectors. Matteo > Thanks > Ricardo > ------------------------------------------------------------------------- > Dr. Ricardo Faccio > Prof. Adjunto de F?sica > Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA > Facultad de Qu?mica, Universidad de la Rep?blica > Av. Gral. Flores 2124, C.C. 1157 > C.P. 11800, Montevideo, Uruguay. > E-mail: rfaccio at fq.edu.uy > Phone: (+598) 2924 9859 > (+598) 2929 0648 > Fax: (+598) 2924 1906 > Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm > > --------------------------------------------------------------------------------- > > _______________________________________________ > 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/20110113/4884b3fa/attachment-0001.htm
