Dear Prof. Peter Blaha,<br><br>Thank you very much for your reply.<br><br>Best regards,<br><br>Bin Shao<br><br><div class="gmail_quote">On Tue, Aug 2, 2011 at 10:34 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">WIEN2k uses a coordinate system as defined by the "local coordinate system".<br>
This can be the global one or a more special one adopted to the local<br>
symmetry.<br>
It can be different for every atom and you find the corresponding definitions in case.struct,<br>
or more readable, in case.outputs (after symmetry during initialization).<br>
<br>
If you do not like the particular choice or want to set it according to<br>
some approximate symmetry, you can use the program "qtl" to calculate<br>
partial charges in any coordinate system. See UG for details.<br>
<br>
<br>
<br>
Am 21.07.2011 04:02, schrieb Bin Shao:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div></div><div class="h5">
Dear all,<br>
<br>
As we know, the d-electron orbitals will split to eg and t2g in a octahedron structure. However, there will be a rotation between the local axis of the octahedron and the globe<br>
axis of the supercell in *.struct in some cases. In my opinion, the *.struct will give the projected DOS according to the globe axis, am i right?<br>
<br>
I wander how to get the projected DOS according to the local axis. Please give me some suggestions, thank you in advanced!<br>
<br>
Best regards,<br>
<br>
--<br>
Bin Shao, Ph.D. Candidate<br>
College of Information Technical Science, Nankai University<br>
94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br></div></div>
Email: <a href="mailto:bshao@mail.nankai.edu.cn" target="_blank">bshao@mail.nankai.edu.cn</a> <mailto:<a href="mailto:bshao@mail.nankai.edu.cn" target="_blank">bshao@mail.nankai.edu.<u></u>cn</a>><br>
<br>
<br>
<br>
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</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br><font color="#888888">
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
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</font></blockquote></div><br><br clear="all"><br>-- <br>Bin Shao, Ph.D. Candidate<br>College of Information Technical Science, Nankai University<br>94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:bshao@mail.nankai.edu.cn" target="_blank">bshao@mail.nankai.edu.cn</a><br>
<br>