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<p class="MsoNormal">Hi Leandro, <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">If it is with respect to the lattice vectors, is it with respect to the primitive lattice vectors or conventional lattice vectors, when we have fcc/bcc or bct structures?
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I see in other electronic structure codes that the spin axis coordinate system is tied to the laboratory ie. Cartesian coordinate system. I will look back into the definition.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks, <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Jianxin<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Leandro Salemi <leandro.salemi@physics.uu.se><br>
<b>Reply-To: </b>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Date: </b>Friday, April 6, 2018 at 5:05 PM<br>
<b>To: </b>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject: </b>Re: [Wien] Magnetization axis, SOC, and rotation<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:.5in"><o:p> </o:p></p>
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<p style="margin-left:.5in"><span style="font-size:12.0pt;color:black">Dear Jianxin,<o:p></o:p></span></p>
<p style="margin-left:.5in"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p style="margin-left:.5in"><span style="font-size:12.0pt;color:black">The direction chosen in initso is with respect to the lattice vectors (not to cartesian coordinates).<o:p></o:p></span></p>
<p style="margin-left:.5in"><span style="font-size:12.0pt;color:black">For a cubic system, it does not really matter but it is not true in general !<o:p></o:p></span></p>
<p style="margin-left:.5in"><span style="font-size:12.0pt;color:black">For instance, if you have a tetragonal system, the magnetization along 111 does not mean that the cartesian vector is 111.<o:p></o:p></span></p>
<p style="margin-left:.5in"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p style="margin-left:.5in"><span style="font-size:12.0pt;color:black">The cartesian basis xyz is something that we define and there exists an infinite number of ways of defining it. On the contrary, the crystallographic system is fixed once the atomic positions
are known. Hence, it would make sense to say that "the magnetization is along the c-axis" while saying "along z" does not really mean anything.<o:p></o:p></span></p>
<p style="margin-left:.5in"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p style="margin-left:.5in"><span style="font-size:12.0pt;color:black">Best regards,<o:p></o:p></span></p>
<p style="margin-left:.5in"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p style="margin-left:.5in"><span style="font-size:12.0pt;color:black">Leandro<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:.5in"><b><span style="color:black">From:</span></b><span style="color:black"> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Zhu, Jianxin <jxzhu@lanl.gov><br>
<b>Sent:</b> Friday, April 6, 2018 10:15:45 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Magnetization axis, SOC, and rotation</span> <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in"> <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in">Dear Leandro and Peter,<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> <o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">Thanks for bringing this question up.
<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">Do I understand correctly that the direction like (001) in initso_lapw is defined with respect to the Cartesian coordinate?
<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">As such, when we say (001), it really means the magnetic moment axis is along the z-axis, rather than the primitive Bravais vectors or conventional unit cell vectors.
<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> <o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">Thanks, <o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> <o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">Jianxin<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in"> <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in"> <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:1.0in"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Leandro Salemi <leandro.salemi@physics.uu.se><br>
<b>Reply-To: </b>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Date: </b>Friday, April 6, 2018 at 8:35 AM<br>
<b>To: </b>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject: </b>Re: [Wien] Magnetization axis, SOC, and rotation</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:1.0in"> <o:p></o:p></p>
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<p style="margin-left:1.0in"><a name="_MailOriginalBody"><span style="font-size:12.0pt;color:black"> </span><o:p></o:p></a></p>
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<p style="margin-left:1.0in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black">Dear Professor Blaha,</span><o:p></o:p></span></p>
<p style="margin-left:1.0in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black"> </span><o:p></o:p></span></p>
<p style="margin-left:1.0in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black">Thank you very much for your answer.</span><o:p></o:p></span></p>
<p style="margin-left:1.0in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black">I've looked and those angles are given in the case.scfso (2nd line) !</span><o:p></o:p></span></p>
<p style="margin-left:1.0in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black"> </span><o:p></o:p></span></p>
<p style="margin-left:1.0in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black">Best regards,</span><o:p></o:p></span></p>
<p style="margin-left:1.0in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black"> </span><o:p></o:p></span></p>
<p style="margin-left:1.0in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black">Leandro</span><o:p></o:p></span></p>
<p style="margin-left:1.0in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black"> </span><o:p></o:p></span></p>
<p style="margin-left:1.0in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black"> </span><o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:1.0in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:10.0pt;color:black"> </span></span><o:p></o:p></p>
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