<html><body bgcolor="#FFFFFF"><div>Thanks Matteo</div><div><br>--------------------------------------------<div>Dr. Ricardo Faccio </div><div>Prof. Adj. de Física</div><div><br></div><div>Av. Gral. Flores 2124. CC 1157. CP 11800.</div><div>Phone: + 598 2 924 9859</div><div>Fax: + 598 2 924 1906</div><div>Web: <a href="http://cryssmat.fq.edu.uy/ricardo/ricardo.htm"><a href="http://cryssmat.fq.edu.uy/ricardo/ricardo.htm">http://cryssmat.fq.edu.uy/ricardo/ricardo.htm</a></a></div><div>---------------------------------------------</div></div><div><br>El 13/01/2011, a las 12:51, Matteo Cococcioni <<a href="mailto:matteo@umn.edu">matteo@umn.edu</a>> escribió:<br><br></div><div></div><blockquote type="cite"><div><br>Dear Ricardo,<br><br><div class="gmail_quote">On Thu, Jan 13, 2011 at 8:16 AM, Ricardo Faccio <span dir="ltr"><<a href="mailto:rfaccio@fq.edu.uy"><a href="mailto:rfaccio@fq.edu.uy">rfaccio@fq.edu.uy</a></a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Dear QE users<br>
<br>
I'm trying to understand what is the correspondence between the d-orbital<br>
diagonal elements of the occupation matrix and the atomic d-orbitals used as<br>
projectors. I found two responses in the mailing list, but they have<br>
different orbital ordering. I would like to know if the following is<br>
correct:<br>
<br>
<br>
$$$$$$<br>
atom 4 spin 1<br>
eigenvalues: 0.7294836 0.7306191 0.7326025 0.7629065 0.8283887<br>
eigenvectors<br>
1 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000<br>
2 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000<br>
3 -0.0087135 0.0000000 0.0000000 0.9999620 0.0000000<br>
4 0.0000000 0.0000000 0.0000000 0.0000000 -1.0000000<br>
5 -0.9999620 0.0000000 0.0000000 -0.0087135 0.0000000<br>
occupations<br>
0.828 0.000 0.000 0.001 0.000<br>
0.000 0.731 0.000 0.000 0.000<br>
0.000 0.000 0.729 0.000 0.000<br>
0.001 0.000 0.000 0.733 0.000<br>
0.000 0.000 0.000 0.000 0.763<br>
$$$$<br>
<br>
.....Do we have this?<br>
z2-r2 / xz / yz / x2-y2 / xy<br></blockquote><div><br>this is how the basis of d states is ordered (growing |m| from 0 to 2).<br> </div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
n 0.8283887 0.7306191 0.7294836 0.7326025 0.7629065<br></blockquote><div><br>In this particular case the matrix is diagonal so the eigenvectors coincide with the basis vectors. <br>Yes, 0.7294 is the occupation of yz, 0.7306 of xz, 0.7326 of x2-y2, etc.<br>
as can be read from the composition of the eigenvectors. <br></div><div><br>Matteo<br><br> <br></div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Thanks<br>
Ricardo<br>
-------------------------------------------------------------------------<br>
Dr. Ricardo Faccio<br>
Prof. Adjunto de Física<br>
Mail: Cryssmat-Lab., Cátedra de Física, DETEMA<br>
Facultad de Química, Universidad de la República<br>
Av. Gral. Flores 2124, C.C. 1157<br>
C.P. 11800, Montevideo, Uruguay.<br>
E-mail: <a href="mailto:rfaccio@fq.edu.uy"><a href="mailto:rfaccio@fq.edu.uy">rfaccio@fq.edu.uy</a></a><br>
Phone: (+598) 2924 9859<br>
(+598) 2929 0648<br>
Fax: (+598) 2924 1906<br>
Web: <a href="http://cryssmat.fq.edu.uy/ricardo/ricardo.htm" target="_blank"><a href="http://cryssmat.fq.edu.uy/ricardo/ricardo.htm">http://cryssmat.fq.edu.uy/ricardo/ricardo.htm</a></a><br>
---------------------------------------------------------------------------------<br>
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</blockquote></div><br><br clear="all"><br>-- <br><font color="#888888">Matteo Cococcioni<br>
Department of Chemical Engineering and Materials Science,<br>
University of Minnesota<br>
421 Washington Av. SE<br>
Minneapolis, MN 55455<br>
Tel. +1 612 624 9056 Fax +1 612 626 7246</font><br>
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