<br>Dear Hanghui,<br><br>yes the order of the d states is the same when the occupation matrix is constructed.<br><br>regards,<br><br>Matteo<br><br><div class="gmail_quote">On Fri, Jan 6, 2012 at 2:01 PM, Hanghui Chen <span dir="ltr"><<a href="mailto:chenhanghuipwscf@gmail.com">chenhanghuipwscf@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear PWscf developers,<br> 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?<br>
Thank you very much.<br><font color="#888888"><br>Hanghui Chen<br>Department of Physics<br>Yale University<br>
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<br></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>