<div dir="auto">Hi<div dir="auto">how calculated the properties thermoelectric by wien2k?</div></div><div class="gmail_extra"><br><div class="gmail_quote">بتاريخ 30/10/2018 10:04، كتب "Peter Blaha" <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The symmetry operations listed in case.outputkgen have no meaning. They are a leftover from an ancient version.<br>
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Use the ones in case.struct (or case.outputs or case.outputsgroup)<div class="quoted-text"><br>
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On 10/30/18 6:11 AM, 姜若诗 wrote:<br>
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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>
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*发件人: *Gavin Abo <mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">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" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuw<wbr>ien.ac.at</a>><br>
*主题: *Re: [Wien] something about the soc<div class="quoted-text"><br>
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Type A should mean preserve symmetry, while Type B should be time inversion of the symmetry:<br>
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<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15061.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg15061.html</a><br>
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On 10/29/2018 7:57 PM, 姜若诗wrote:<br>
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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>
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P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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