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--></style></head><body lang=ZH-CN link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'>Thanks for your reply.I was wondering why the case.struct will have two types (type A and type B),<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'>What’s the meaning of type B exist?Does type B have special meaning?why don’t you just choose all the rotation symmetry matrix are type A?<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'> Good luck <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'> Jasmine<o:p></o:p></span></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm'><p class=MsoNormal style='border:none;padding:0cm'><b>发件人<span lang=EN-US>: </span></b><span lang=EN-US><a href="mailto:pblaha@theochem.tuwien.ac.at">Peter Blaha</a><br></span><b>发送时间<span lang=EN-US>: </span></b><span lang=EN-US>2018</span>年<span lang=EN-US>10</span>月<span lang=EN-US>30</span>日<span lang=EN-US> 17:04<br></span><b>收件人<span lang=EN-US>: </span></b><span lang=EN-US><a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br></span><b>主题<span lang=EN-US>: </span></b><span lang=EN-US>Re: [Wien] </span>答复<span lang=EN-US>: something about the soc</span></p></div><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>The symmetry operations listed in case.outputkgen have no meaning. They </span></p><p class=MsoNormal><span lang=EN-US>are a leftover from an ancient version.</span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Use the ones in case.struct (or case.outputs or case.outputsgroup)</span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>On 10/30/18 6:11 AM, </span>姜若诗<span lang=EN-US> wrote:</span></p><p class=MsoNormal><span lang=EN-US>> Thank you for your answer.I still have a question.why the rotation </span></p><p class=MsoNormal><span lang=EN-US>> symmetry matrix of case.struct and of case.outputkgen is different?Is </span></p><p class=MsoNormal><span lang=EN-US>> the rotation symmetry matrix of the case.outputkgen is in k-space?</span></p><p class=MsoNormal><span lang=EN-US>> </span></p><p class=MsoNormal><span lang=EN-US>> *</span>发件人<span lang=EN-US>: *Gavin Abo <mailto:gsabo@crimson.ua.edu></span></p><p class=MsoNormal><span lang=EN-US>> *</span>发送时间<span lang=EN-US>: *2018</span>年<span lang=EN-US>10</span>月<span lang=EN-US>30</span>日<span lang=EN-US>10:46</span></p><p class=MsoNormal><span lang=EN-US>> *</span>收件人<span lang=EN-US>: *wien@zeus.theochem.tuwien.ac.at </span></p><p class=MsoNormal><span lang=EN-US>> <mailto:wien@zeus.theochem.tuwien.ac.at></span></p><p class=MsoNormal><span lang=EN-US>> *</span>主题<span lang=EN-US>: *Re: [Wien] something about the soc</span></p><p class=MsoNormal><span lang=EN-US>> </span></p><p class=MsoNormal><span lang=EN-US>> Type A should mean preserve symmetry, while Type B should be time </span></p><p class=MsoNormal><span lang=EN-US>> inversion of the symmetry:</span></p><p class=MsoNormal><span lang=EN-US>> </span></p><p class=MsoNormal><span lang=EN-US>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15061.html</span></p><p class=MsoNormal><span lang=EN-US>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14326.html</span></p><p class=MsoNormal><span lang=EN-US>> </span></p><p class=MsoNormal><span lang=EN-US>> On 10/29/2018 7:57 PM, </span>姜若诗<span lang=EN-US>wrote:</span></p><p class=MsoNormal><span lang=EN-US>> </span></p><p class=MsoNormal><span lang=EN-US>> Could anyone tell me what the meaning of the type A and type B in the </span></p><p class=MsoNormal><span lang=EN-US>> case.struct after spin-orbital coupling?Thank you very much!</span></p><p class=MsoNormal><span lang=EN-US>> </span></p><p class=MsoNormal><span lang=EN-US>> </span></p><p class=MsoNormal><span lang=EN-US>> _______________________________________________</span></p><p class=MsoNormal><span lang=EN-US>> Wien mailing list</span></p><p class=MsoNormal><span lang=EN-US>> Wien@zeus.theochem.tuwien.ac.at</span></p><p class=MsoNormal><span lang=EN-US>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</span></p><p class=MsoNormal><span lang=EN-US>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</span></p><p class=MsoNormal><span lang=EN-US>> </span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>-- </span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US> P.Blaha</span></p><p class=MsoNormal><span lang=EN-US>--------------------------------------------------------------------------</span></p><p class=MsoNormal><span lang=EN-US>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna</span></p><p class=MsoNormal><span lang=EN-US>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982</span></p><p class=MsoNormal><span lang=EN-US>Email: blaha@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at</span></p><p class=MsoNormal><span lang=EN-US>WWW: http://www.imc.tuwien.ac.at/TC_Blaha</span></p><p class=MsoNormal><span lang=EN-US>--------------------------------------------------------------------------</span></p><p class=MsoNormal><span lang=EN-US>_______________________________________________</span></p><p class=MsoNormal><span lang=EN-US>Wien mailing list</span></p><p class=MsoNormal><span lang=EN-US>Wien@zeus.theochem.tuwien.ac.at</span></p><p class=MsoNormal><span lang=EN-US>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</span></p><p class=MsoNormal><span lang=EN-US>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div></body></html>