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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>Dear Sir,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks very much!!!<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I can see the spin rotation matrix information in case.outputdm* file. <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:wien@zeus.theochem.tuwien.ac.at">Peter Blaha via Wien</a><br><b>Sent: </b>Monday, May 23, 2022 12:59 AM<br><b>To: </b><a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br><b>Cc: </b><a href="mailto:pblaha@theochem.tuwien.ac.at">Peter Blaha</a><br><b>Subject: </b>Re: [Wien] local coordinate of Spin</p></div><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Only lapwdm gives you information about both, the spin and the orbital </p><p class=MsoNormal>moment of a magnetic spin-orbit calculation. Without lapwdm you will not </p><p class=MsoNormal>get any information about orbital moments or directions ...</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Create case.indmc (you can use init_orb -orb or copy it from </p><p class=MsoNormal>SRC_templates).</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>x lapwdm -so -up</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 18:09 schrieb Ruoshi Jiang:</p><p class=MsoNormal>> Thanks for the reply,</p><p class=MsoNormal>> </p><p class=MsoNormal>> I know case.inso shows the vector of the magnetic moment, which is the </p><p class=MsoNormal>> exact direction that the local coordinate of Sz point to.</p><p class=MsoNormal>> </p><p class=MsoNormal>> What’s the local coordinate of S_xy plane? Do you have any information </p><p class=MsoNormal>> of that? Is there any transformation matrix from the global to local spin?</p><p class=MsoNormal>> </p><p class=MsoNormal>> Sorry, Sir. I can’t find the case.outputdm* file in my calculation.</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>> *From: *Lyudmila Dobysheva via Wien <mailto:wien@zeus.theochem.tuwien.ac.at></p><p class=MsoNormal>> *Sent: *Sunday, May 22, 2022 11:57 PM</p><p class=MsoNormal>> *To: *wien@zeus.theochem.tuwien.ac.at </p><p class=MsoNormal>> <mailto:wien@zeus.theochem.tuwien.ac.at></p><p class=MsoNormal>> *Cc: *Lyudmila Dobysheva <mailto:lyuka17@mail.ru></p><p class=MsoNormal>> *Subject: *Re: [Wien] local coordinate of Spin</p><p class=MsoNormal>> </p><p class=MsoNormal>> 22.05.2022 19:53, Ruoshi Jiang wrote:</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>> </p><p class=MsoNormal>> > to be parallel to the direction of the chosen magnetization direction(in</p><p class=MsoNormal>> </p><p class=MsoNormal>> > case.inso).</p><p class=MsoNormal>> </p><p class=MsoNormal>> ></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>> </p><p class=MsoNormal>> > the spin? It seems different with the local coordinate of the space.</p><p class=MsoNormal>> </p><p class=MsoNormal>> You are to give in the inso the direction of magnetic moment, that is</p><p class=MsoNormal>> </p><p class=MsoNormal>> vector (Sx, Sy, Sz)</p><p class=MsoNormal>> </p><p class=MsoNormal>> Best wishes</p><p class=MsoNormal>> </p><p class=MsoNormal>> Lyudmila Dobysheva</p><p class=MsoNormal>> </p><p class=MsoNormal>> ------------------</p><p class=MsoNormal>> </p><p class=MsoNormal>> http://ftiudm.ru/content/view/25/103/lang,english/</p><p class=MsoNormal>> </p><p class=MsoNormal>> Institute of Physics and Technology,</p><p class=MsoNormal>> </p><p class=MsoNormal>> Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.</p><p class=MsoNormal>> </p><p class=MsoNormal>> 426000 Izhevsk Kirov str. 132</p><p class=MsoNormal>> </p><p class=MsoNormal>> Russia</p><p class=MsoNormal>> </p><p class=MsoNormal>> ---</p><p class=MsoNormal>> </p><p class=MsoNormal>> Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)</p><p class=MsoNormal>> </p><p class=MsoNormal>> Skype: lyuka18 (office), lyuka17 (home)</p><p class=MsoNormal>> </p><p class=MsoNormal>> E-mail: lyuka17@mail.ru (office), lyuka17@gmail.com (home)</p><p class=MsoNormal>> </p><p class=MsoNormal>> _______________________________________________</p><p class=MsoNormal>> </p><p class=MsoNormal>> Wien mailing list</p><p class=MsoNormal>> </p><p class=MsoNormal>> Wien@zeus.theochem.tuwien.ac.at</p><p class=MsoNormal>> </p><p class=MsoNormal>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</p><p class=MsoNormal>> </p><p class=MsoNormal>> SEARCH the MAILING-LIST at: </p><p class=MsoNormal>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</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>