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<p>Currently don't know if it is related, but topic sounds similar
to the THETA and PHI I calculated before [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06838.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06838.html</a>
] and reciprocal vectors used for klist_band [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12479.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12479.html</a>
].<br>
</p>
<br>
<div class="moz-cite-prefix">On 4/6/2018 5:15 PM, Zhu, Jianxin
wrote:<br>
</div>
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cite="mid:A1D25E1E-8FC4-40D0-9192-200C21ECAF5A@lanl.gov">
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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>
<div style="border:none;border-top:solid #B5C4DF
1.0pt;padding:3.0pt 0in 0in 0in">
<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
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf
of Leandro Salemi <a class="moz-txt-link-rfc2396E" href="mailto:leandro.salemi@physics.uu.se"><leandro.salemi@physics.uu.se></a><br>
<b>Reply-To: </b>A Mailing list for WIEN2k users
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
<b>Date: </b>Friday, April 6, 2018 at 5:05 PM<br>
<b>To: </b>A Mailing list for WIEN2k users
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
<b>Subject: </b>Re: [Wien] Magnetization axis, SOC, and
rotation<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:.5in"><o:p> </o:p></p>
</div>
<div id="divtagdefaultwrapper">
<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
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf
of Zhu, Jianxin <a class="moz-txt-link-rfc2396E" href="mailto:jxzhu@lanl.gov"><jxzhu@lanl.gov></a><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>
<div>
<p class="MsoNormal" style="margin-left:.5in"> <o:p></o:p></p>
</div>
</div>
<div>
<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>
<div>
<p class="MsoNormal" style="margin-left:.5in"> <o:p></o:p></p>
</div>
<p class="MsoNormal" style="margin-left:.5in"> <o:p></o:p></p>
<div style="border:none;border-top:solid #B5C4DF
1.0pt;padding:3.0pt 0in 0in 0in">
<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
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> on
behalf of Leandro Salemi
<a class="moz-txt-link-rfc2396E" href="mailto:leandro.salemi@physics.uu.se"><leandro.salemi@physics.uu.se></a><br>
<b>Reply-To: </b>A Mailing list for WIEN2k users
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
<b>Date: </b>Friday, April 6, 2018 at 8:35 AM<br>
<b>To: </b>A Mailing list for WIEN2k users
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
<b>Subject: </b>Re: [Wien] Magnetization axis, SOC, and
rotation</span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:1.0in"> <o:p></o:p></p>
</div>
<div id="divtagdefaultwrapper">
<p style="margin-left:1.0in"><a name="_MailOriginalBody"
moz-do-not-send="true"><span
style="font-size:12.0pt;color:black"> </span><o:p></o:p></a></p>
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<div id="x_divtagdefaultwrapper">
<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></span></p>
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