<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="">All right, thank you all for your comments and suggestions.<div class=""><br class=""></div><div class="">In any case, I intended to include SO. I shall try FSM too.</div><div class=""><br class=""></div><div class="">Best regards,</div><div class="">Pascal</div><div class=""><br class=""></div><div class="">PS. I noticed that, if I am right, the ‘Liberman et al. 65’ reference mentioned in the LSTART page of the manual regarding the relativistic quantum numbers is missing in the bibliography section.</div><div class=""><br class=""></div><div class=""><br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Le 30 oct. 2022 à 17:51, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" class="">peter.blaha@tuwien.ac.at</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><span style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; float: none; display: inline !important;" class="">a) For sure, just an odd number of electrons does not mean that you have to have spin-polarization. If the "impurity electrons" are localized, magnetism is more likely, because it does not interact with neighbors and may form a "flat magnetic band". But the Tl-p state is certainly not very localized.</span><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; float: none; display: inline !important;" class="">b) I'd start with instgen -ask and make Pb and Te nonmagnetic, only Tl is kept magnetic.</span><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; float: none; display: inline !important;" class="">c) You can try runfsm with moment=1 and compare the total energies. But for sure you also need to minimize forces.</span><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; float: none; display: inline !important;" class="">d) a 64 atom cell may not yet be a good "impurity" simulation, your Tl concentration is 100-1000 times bigger than experiment.</span><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; float: none; display: inline !important;" class="">Am 30.10.2022 um 13:07 schrieb pboulet:</span><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><blockquote type="cite" style="font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Dear all,<br class="">I am investigating Pb31TlTe32 in which Tl is the only element that bring an odd number of electrons.<br class="">I have set up a spin-polarized calculation with init_lapw, but not with an anti-ferromagnetic state.<br class="">As a starting point, I do not include spin-orbit and I use PBE.<br class="">NOE=959 in the structure.<br class="">After converging the SCF, I end up with the following (to me strange) occupation states:<br class="">For spin up:<br class="">:BAN00479: 479 0.272337 0.309267 1.00000000<br class="">:BAN00480: 480 0.283605 0.328642 0.50431432<br class="">:BAN00481: 481 0.371927 0.455285 0.00000000<br class="">For spin down:<br class="">:BAN00479: 479 0.272405 0.309306 1.00000000<br class="">:BAN00480: 480 0.283720 0.328787 0.49568569<br class="">:BAN00481: 481 0.372018 0.455369 0.00000000<br 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.<br class="">Is it what we should expect?<br class="">If not, could you please explain me what happens and eventually how to remedy this to have a ‘real’ spin polarized state?<br class="">Thank you<br class="">Pascal<br class="">Pascal Boulet<br class="">—<br class="">/Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/<br class="">University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE<br class="">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br class="">Email :<span class="Apple-converted-space"> </span><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a><span class="Apple-converted-space"> </span><<a href="mailto:pascal.boulet@univ-amu.fr" class="">mailto:pascal.boulet@univ-amu.fr</a>><br class="">_______________________________________________<br class="">Wien mailing list<br class=""><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" class="">Wien@zeus.theochem.tuwien.ac.at</a><br class=""><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" class="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br class="">SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" class="">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br class=""></blockquote><br style="caret-color: rgb(0, 0, 0); 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<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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