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--></style></head><body lang=EN-US link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>Thanks, Sir.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Since the spin orbit coupling calculation will mix the spin up and spin dn together, the eigenvector now is spin dependent.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>When we calculate the full BZ eigenstate through the symmetry operations from the irreducible k points. We need to rotate not only the space, but also the spin. How do we represent the basis in spin degree of freedom? Shouldn’t we need the local coordinate of the spin?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>We can find the local coordinate in space in case.struct (LOC ROT MATRIX). Is there any information about the spin?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Looking forward to your reply.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best wishes,<o:p></o:p></p><p class=MsoNormal>Rossie.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:pblaha@theochem.tuwien.ac.at">Peter Blaha</a><br><b>Sent: </b>Monday, May 23, 2022 12:01 AM<br><b>To: </b><a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br><b>Subject: </b>Re: [Wien] local coordinate of Spin</p></div><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Look at case.outputdm*</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Am 22.05.2022 um 17:53 schrieb Ruoshi Jiang:</p><p class=MsoNormal>> Dear Wien2k users,</p><p class=MsoNormal>> </p><p class=MsoNormal>> When we calculate the spin-orbit coupling case, we choose the local Sz </p><p class=MsoNormal>> to be parallel to the direction of the chosen magnetization direction(in </p><p class=MsoNormal>> case.inso).</p><p class=MsoNormal>> </p><p class=MsoNormal>> But what about the Sx, and Sy direction? What is the local coordinate of </p><p class=MsoNormal>> the spin? It seems different with the local coordinate of the space.</p><p class=MsoNormal>> </p><p class=MsoNormal>> Looking forward to your reply.</p><p class=MsoNormal>> </p><p class=MsoNormal>> Best,</p><p class=MsoNormal>> </p><p class=MsoNormal>> Rossie.</p><p class=MsoNormal>> </p><p class=MsoNormal>> </p><p class=MsoNormal>> _______________________________________________</p><p class=MsoNormal>> Wien mailing list</p><p class=MsoNormal>> Wien@zeus.theochem.tuwien.ac.at</p><p class=MsoNormal>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</p><p class=MsoNormal>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>-- </p><p class=MsoNormal>--------------------------------------------------------------------------</p><p class=MsoNormal>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna</p><p class=MsoNormal>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982</p><p class=MsoNormal>Email: blaha@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at</p><p class=MsoNormal>WWW: http://www.imc.tuwien.ac.at</p><p class=MsoNormal>-------------------------------------------------------------------------</p><p class=MsoNormal>_______________________________________________</p><p class=MsoNormal>Wien mailing list</p><p class=MsoNormal>Wien@zeus.theochem.tuwien.ac.at</p><p class=MsoNormal>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</p><p class=MsoNormal>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</p><p class=MsoNormal><o:p> </o:p></p></div></body></html>