<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear all,<div class=""><br class=""></div><div class="">I am investigating Pb31TlTe32 in which Tl is the only element that bring an odd number of electrons.</div><div class="">I have set up a spin-polarized calculation with init_lapw, but not with an anti-ferromagnetic state.</div><div class="">As a starting point, I do not include spin-orbit and I use PBE.</div><div class=""><br class=""></div><div class="">NOE=959 in the structure.</div><div class=""><br class=""></div><div class="">After converging the SCF, I end up with the following (to me strange) occupation states:</div><div class="">For spin up:</div><div class=""><div class="">:BAN00479: 479 0.272337 0.309267 1.00000000</div><div class="">:BAN00480: 480 0.283605 0.328642 0.50431432</div><div class="">:BAN00481: 481 0.371927 0.455285 0.00000000</div></div><div class=""><br class=""></div><div class="">For spin down:</div><div class=""><div class="">:BAN00479: 479 0.272405 0.309306 1.00000000</div><div class="">:BAN00480: 480 0.283720 0.328787 0.49568569</div><div class="">:BAN00481: 481 0.372018 0.455369 0.00000000</div></div><div class=""><br class=""></div><div class="">I rather expected to have 480 spin up occupied states with 1 electron and 479 spin down occupied states with 1 electron, but I have something like a closed-shell spin polarized state.</div><div class=""><br class=""></div><div class="">Is it what we should expect? </div><div class=""><br class=""></div><div class="">If not, could you please explain me what happens and eventually how to remedy this to have a ‘real’ spin polarized state?</div><div class=""><br class=""></div><div class="">Thank you</div><div class="">Pascal</div><div class=""><br class=""></div><div class=""><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class=""><font face="Brush Script MT" size="4" class="">Pascal Boulet</font></div><div class=""><span style="font-size: 21px; font-family: "Lucida Handwriting";" class="">—</span></div><div class=""><em class="" style="color: rgb(34, 187, 234); font-family: verdana; font-size: 11px; line-height: 22px;">Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY</em></div><div class=""><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">University of Aix-Marseille </span><span class="" style="font-size: 11px; font-family: verdana;">- Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div class=""><font face="Verdana" class=""><span style="font-style: normal; font-size: 11px;" class=""><font class=""><span class="" style="line-height: 22px;">Email : </span></font><font color="#22bbea" class=""><span style="line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></span></font></div><div class=""><font color="#22bbea" face="verdana" class=""><br class=""></font></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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