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<p>Dear Pascal,</p>
<p>I think that in such a case you definitely need to include the
spin-orbit coupling to insure that the bands will be properly
treated near the Fermi energy, for instance. <br>
</p>
<p>Indeed, in the lift of the degeneracies spin-orbit will be
significant and can really play a role in stabilizing a specific
spin configuration. <br>
</p>
<p>I will not go towards runfsm, but I will first try to define a
starting point with no magnetic moments on the expected
"non-magnetic elements". <br>
</p>
<p>Experimentally Pb31TlTe32 is metallic or semiconductor? <br>
</p>
<p>Best regards</p>
<p>Xavier<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 30/10/2022 16:30, pboulet wrote:<br>
</div>
<blockquote type="cite"
cite="mid:3B9B6035-6152-4CA2-8A71-8220A3A0C452@univ-amu.fr">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
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="moz-txt-link-freetext" moz-do-not-send="true">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="">
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moz-do-not-send="true">Email :
pascal.boulet@univ-amu.fr</a><br class="">
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<div class=""><font class="" size="4" face="Brush Script MT">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="">
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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 class="" face="Verdana"><span
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<pre class="moz-signature" cols="72">--
------------------------
Professeur des Universités de Rennes 1
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a class="moz-txt-link-freetext" href="https://iscr.univ-rennes1.fr/xavier-rocquefelte">https://iscr.univ-rennes1.fr/xavier-rocquefelte</a>
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