<div dir="ltr">3 index notation is used everywhere in Wien2k.</div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Oct 11, 2016 at 9:40 AM, Zhu, Jianxin <span dir="ltr"><<a href="mailto:jxzhu@lanl.gov" target="_blank">jxzhu@lanl.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Dear Xavier, </div>
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<div>It means it is not defined with respect to the primitive lattice vectors. </div>
<div>The lattice parameters given in case.struct file are sometimes for the conventional unit cell.</div>
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<div>I appreciate if you can confirm.</div>
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<div>Thanks, </div>
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<div>Jianxin</div>
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<span style="font-weight:bold">From: </span>Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>> on behalf of Xavier Rocquefelte <<a href="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank">xavier.rocquefelte@univ-<wbr>rennes1.fr</a>><br>
<span style="font-weight:bold">Reply-To: </span>A Mailing list for WIEN2k users <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
<span style="font-weight:bold">Date: </span>Sunday, October 9, 2016 at 5:00 AM<br>
<span style="font-weight:bold">To: </span>"<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>" <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
<span style="font-weight:bold">Subject: </span>Re: [Wien] Which notation for the spin direction in hexagonal structure<br>
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<p>Dear Colleague</p>
<p>The notation is with three indices. <br>
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<p>It will be along the directions defined in your case.struct file. <br>
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<p>In other words, if you put 0 0 1, it will be along the c-axis of your case.struct file.
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<p>Best Regards</p>
<p>Xavier<br>
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<div class="m_-7759008211895858897moz-cite-prefix">Le 09/10/2016 à 12:52, Abderrahmane Reggad a écrit :<br>
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<div>Dear Wien2k users<br>
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I want to introduce the spin-orbit coupling in my calculation for a hexagonal structure.<br>
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Would you inform me which notation should we use to introduce the spin direction : that of 3 indicesor that of 4 indices.<br>
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NB: The spin direction for my case is the z direction<br>
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Best regards<br clear="all">
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<div><font size="2"><span style="color:rgb(0,0,255)">Mr: A.Reggad</span> <wbr>
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<span style="background-color:rgb(238,238,238)"><span style="color:blue">Laboratoire de Génie Physique</span></span><br>
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<font size="2"><span style="color:rgb(0,0,255)">Université Ibn Khaldoun - Tiaret</span><br>
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<div><font size="2"><span style="font-family:monospace"><span style="color:rgb(0,0,255)">Algerie</span></span></font><br>
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