<div dir="auto">Yes</div><div class="gmail_extra"><br><div class="gmail_quote">بتاريخ 03/11/2018 17:14، كتب "Fecher, Gerhard" <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>>:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Have a look at the program boltztrap<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von abderrazek khireddine [<a href="mailto:aalarrkh@gmail.com">aalarrkh@gmail.com</a>]<br>
Gesendet: Samstag, 3. November 2018 10:11<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] Thermoelectric properties<br>
<br>
Hi<br>
how calculated the properties thermoelectric by wien2k?<br>
<br>
بتاريخ 30/10/2018 10:04، كتب "Peter Blaha" <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a><<wbr>mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.<wbr>ac.at</a>>>:<br>
The symmetry operations listed in case.outputkgen have no meaning. They are a leftover from an ancient version.<br>
<br>
Use the ones in case.struct (or case.outputs or case.outputsgroup)<br>
<br>
<br>
On 10/30/18 6:11 AM, 姜若诗 wrote:<br>
Thank you for your answer.I still have a question.why the rotation symmetry matrix of case.struct and of case.outputkgen is different?Is the rotation symmetry matrix of the case.outputkgen is in k-space?<br>
<br>
*发件人: *Gavin Abo <mailto:<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a><<wbr>mailto:<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>>><br>
*发送时间: *2018年10月30日10:46<br>
*收件人: *<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a><mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.<wbr>tuwien.ac.at</a>> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.<wbr>tuwien.ac.at</a><mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.<wbr>theochem.tuwien.ac.at</a>>><br>
*主题: *Re: [Wien] something about the soc<br>
<br>
<br>
Type A should mean preserve symmetry, while Type B should be time inversion of the symmetry:<br>
<br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15061.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg15061.html</a><br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14326.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg14326.html</a><br>
<br>
On 10/29/2018 7:57 PM, 姜若诗wrote:<br>
<br>
Could anyone tell me what the meaning of the type A and type B in the case.struct after spin-orbital coupling?Thank you very much!<br>
<br>
<br>
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------------------------------<wbr>------------------------------<wbr>--------------<br>
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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</blockquote></div></div>