<html><head></head><body><div class="ydp95e1f98yahoo-style-wrap" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 13px;"><div style="font-size: 13px;"></div>
<div dir="ltr" data-setdir="false" style=""><b style=""><font size="3">when i study a compound contains this elemenets Cu Mn Cr Zr S Se</font></b></div><div dir="ltr" data-setdir="false" style=""><b><font size="3"><br></font></b></div><div dir="ltr" data-setdir="false" style=""><b style=""><font size="3">between them witch one to put it spin up or down and non-magnetic ???</font></b></div><div style="font-size: 13px;"><br></div>
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Le lundi 27 janvier 2020 à 14:22:39 UTC+1, Gavin Abo <gsabo@crimson.ua.edu> a écrit :
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As previously mentioned [1], a short literature survey showed that
AFM type II and III are terms used for <i>fcc</i> and <i>bcc</i>
lattices. Since spacegroup 156 is not one of those, it might be
inappropriate to use those terms for spacegroup 156 having a <i>primitive</i>
lattice [2] of the hexagonal crystal family. If you do a more
extensive literature survey yourself and find a paper (article,
book, etc.) that defines the AFM magnetic orders for spacegroup 156,
then reference and use it for what the AFM order is. If there is
not any notations and terms for AFM magnetic orders for spacegroup
156, you might have to make your own figure or write in your own
words what the definition is should any AFM magnetic orders exist
for it.<br clear="none">
<p>Keep in mind that as mentioned before in the mailing list
archive, the initial configuration can be set in case.inst with
"instgen_lapw -ask" [3]. <br clear="none">
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<p>Though, you need to check the final magnetic order that comes out
of the scf [4], because the configuration set in case.inst with
instgen_lapw is just the initial one that could change [5,6].<br clear="none">
<br clear="none">
It is also possible to try to force a magnetic order using
dmatup/dn matrices but the final magnetic order is still what
comes out of the scf and could be different [6-11].<br clear="none">
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<p>Therefore, it likely not beneficial to name the AFM order before
starting a calculation such that you would likely want to identify
the name of the magnetic order after having finished the converged
calculation.<br clear="none">
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[1]
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[2] <a rel="nofollow" shape="rect" class="yiv8230816756moz-txt-link-freetext" target="_blank" href="https://en.wikipedia.org/wiki/Crystal_structure#Lattice_systems">https://en.wikipedia.org/wiki/Crystal_structure#Lattice_systems</a><br clear="none">
[3]
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[4]
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[5]
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[6]
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[7]
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[8]
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[9]
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[11]
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<div class="yiv8230816756yqt9319830348" id="yiv8230816756yqtfd13933"><div class="yiv8230816756moz-cite-prefix">On 1/26/2020 1:01 PM, djamel slamnia
wrote:<br clear="none">
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<div dir="ltr" style=""><font size="3"><b>thanks
again sir </b></font></div>
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<div dir="ltr" style=""><font size="3"><b>i
need to know what is the <span style="color:rgb(68, 73, 80);font-family:Helvetica, Arial, sans-serif;white-space:pre-wrap;background-color:rgb(241, 240, 240);">AFM orders for <span style="color:rgb(51, 51, 51);font-family:Arial, sans-serif;">P3m1 (156) ??? type II or III </span></span></b></font></div>
<div dir="ltr" style=""><font size="3"><b><span style="color:rgb(68, 73, 80);font-family:Helvetica, Arial, sans-serif;white-space:pre-wrap;background-color:rgb(241, 240, 240);"><span style="color:rgb(51, 51, 51);font-family:Arial, sans-serif;">
</span></span></b></font></div>
<div dir="ltr" style=""><font size="3"><b><span style="color:rgb(68, 73, 80);font-family:Helvetica, Arial, sans-serif;white-space:pre-wrap;background-color:rgb(241, 240, 240);"><span style="color:rgb(51, 51, 51);font-family:Arial, sans-serif;">
</span></span></b></font></div>
<div dir="ltr" style=""><font size="3"><b><span style="color:rgb(68, 73, 80);font-family:Helvetica, Arial, sans-serif;white-space:pre-wrap;background-color:rgb(241, 240, 240);"><span style="color:rgb(51, 51, 51);font-family:Arial, sans-serif;">thanks in advance</span></span></b></font></div>
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