<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, so here are the MMTOT data:<div class=""><br class=""></div><div class="">Starting point of SCF: 123.85779</div><div class="">Converged: 0.05631</div><div class=""><br class=""></div><div class="">And MMI ones:</div><div class="">Starting point:</div><div class=""><div class="">:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 71.11022</div><div class="">:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 1.03742</div><div class="">:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 1.03736</div><div class="">:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.62202</div><div class="">:MMI004: MAGNETIC MOMENT IN SPHERE 4 = 0.62205</div><div class="">:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.03746</div><div class="">:MMI006: MAGNETIC MOMENT IN SPHERE 6 = 0.62203</div><div class="">:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.62196</div><div class="">:MMI008: MAGNETIC MOMENT IN SPHERE 8 = 1.03238</div><div class="">:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.62236</div><div class="">:MMI010: MAGNETIC MOMENT IN SPHERE 10 = 0.29692</div></div><div class=""><br class=""></div><div class="">Converged:</div><div class=""><div class="">:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.04102</div><div class="">:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00000</div><div class="">:MMI002: MAGNETIC MOMENT IN SPHERE 2 = -0.00015</div><div class="">:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00028</div><div class="">:MMI004: MAGNETIC MOMENT IN SPHERE 4 = 0.00029</div><div class="">:MMI005: MAGNETIC MOMENT IN SPHERE 5 = -0.00003</div><div class="">:MMI006: MAGNETIC MOMENT IN SPHERE 6 = 0.00030</div><div class="">:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.00027</div><div class="">:MMI008: MAGNETIC MOMENT IN SPHERE 8 = 0.00104</div><div class="">:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.00038</div><div class="">:MMI010: MAGNETIC MOMENT IN SPHERE 10 = 0.00128</div></div><div class=""><br class=""></div><div class="">Obviously the system converges towards a non-spin polarized state.</div><div class=""><br class=""></div><div class="">From the literature, there has been some experimental investigation on, e.g., Pb(1-x)Tl(x)Te (x=0.001-0.02). One can read: [..] Various mechanisms** which can lead to observable anomalies,
including Kondo-like behavior of a <b class="">non-magnetic degenerate two-level system</b> are
discussed.</div><div class=""><br class=""></div><div class="">So maybe the structure is non-magnetic.</div><div class=""><br class=""></div><div class="">** related to thermoelectric power</div><div class=""><br class=""></div><div class="">Now let’s say I want to make sure this is a non-magnetic compound by enforcing a magnetic state (in which case the total energy should be higher than for the non-magnetic state), I should run runfsm_lapw and change case.inst to enforce a spin polarization right at the beginning, shouldn’t I?</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Pascal</div><div class=""><br class=""></div><div class=""><br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Le 30 oct. 2022 à 14:04, <a href="mailto:fabien.tran@vasp.at" class="">fabien.tran@vasp.at</a> a écrit :</div><br class="Apple-interchange-newline"><div class=""><div class="">Dear Pascal,<br class=""><br class="">Depending on the system it may be possible to stabilize more than one magnetic state. In such cases, the magnetic state obtained at the end of the calculation typically depends on the initial magnetic state when starting the calculation. What was the initial magnetic state in your calculation? Grep for :MMTOT (total moment in cell) or :MMI (moment on atoms) in case.scf to see how these quantities evolved during the SCF procedure. Is Pb31TlTe32 supposed to be magnetic according to experiment?<br class=""><br class="">On 30.10.2022 13:07, pboulet wrote:<br class=""><blockquote type="cite" class="">Dear all,<br class="">I am investigating Pb31TlTe32 in which Tl is the only element that<br class="">bring an odd number of electrons.<br class="">I have set up a spin-polarized calculation with init_lapw, but not<br class="">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)<br class="">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<br class="">and 479 spin down occupied states with 1 electron, but I have<br class="">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<br class="">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<br class="">CHEMISTRY_<br class="">University of Aix-Marseille - Avenue Escadrille Normandie Niemen -<br class="">F-13013 Marseille - FRANCE<br class="">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">Email : pascal.boulet@univ-amu.fr</a><br class="">_______________________________________________<br class="">Wien mailing list<br class="">Wien@zeus.theochem.tuwien.ac.at<br class="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br class="">SEARCH the MAILING-LIST at:<br class="">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br class=""></blockquote>_______________________________________________<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="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br class="">SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br class=""></div></div></blockquote></div><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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