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<p>I am working on similar compounds but not with Mn. <br>
</p>
<p>I would recommend to use PBE+U or PBE0 on-site hybrid. <br>
</p>
<p>In the first case (PBE+U) you must define an appropriate value
for Ueff of Mn-3d states. <br>
</p>
<p>In the second case, use alpha = 0.25 for only M-3d states. <br>
</p>
<p>It should be a not to bad approximation. However, it can be
tricky because of the metallic nature of the system. <br>
</p>
<p>Thus, the best would be to have experimental data to compare. <br>
</p>
<p>Regards</p>
<p> Xavier</p>
<p><br>
</p>
<div class="moz-cite-prefix">Le 22/11/2019 à 11:52, djamel slamnia a
écrit :<br>
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<blockquote type="cite"
cite="mid:1939208517.6805875.1574419921543@mail.yahoo.com">
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<div dir="ltr" data-setdir="false">the chemical composition are
Cu2MnZrSe4 Cu2MnZrS4 </div>
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