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<p>Dear Jianxin,</p>
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<p>The direction chosen in initso is with respect to the lattice vectors (not to cartesian coordinates).</p>
<p>For a cubic system, it does not really matter but it is not true in general !</p>
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For instance, if you have a tetragonal system, the magnetization along 111 does not mean that the cartesian vector is 111.</p>
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<p>The cartesian basis xyz is something that we define and there exists an infinite number of ways of defining it. On the contrary, t<span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">he
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.</span></p>
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<p>Best regards,</p>
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<p>Leandro</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> 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</font>
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<p class="MsoNormal">Dear Leandro and Peter,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks for bringing this question up. <o:p></o:p></p>
<p class="MsoNormal">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">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"><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>
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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 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<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"><a name="_MailOriginalBody"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></a></p>
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<p style="margin-left:.5in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black">Dear Professor Blaha,<o:p></o:p></span></span></p>
<p style="margin-left:.5in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></span></p>
<p style="margin-left:.5in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black">Thank you very much for your answer.<o:p></o:p></span></span></p>
<p style="margin-left:.5in"><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) !<o:p></o:p></span></span></p>
<p style="margin-left:.5in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></span></p>
<p style="margin-left:.5in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black">Best regards,<o:p></o:p></span></span></p>
<p style="margin-left:.5in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></span></p>
<p style="margin-left:.5in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black">Leandro<o:p></o:p></span></span></p>
<p style="margin-left:.5in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></span></p>
<p style="margin-left:.5in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></span></p>
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<p class="MsoNormal" style="margin-left:.5in"><span style="mso-bookmark:_MailOriginalBody"><span style="font-size:10.0pt;color:black"><o:p> </o:p></span></span></p>
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