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<div dir="ltr" data-setdir="false">thanks for every things </div><div dir="ltr" data-setdir="false">i would like to use <span><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">PBE0 on-site hybrid </span></span></div><div dir="ltr" data-setdir="false">can you explain it to me please step by step and i will be gratful </div><div dir="ltr" data-setdir="false"><br></div><div><br></div>
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Le vendredi 22 novembre 2019 à 14:50:45 UTC+1, Xavier Rocquefelte <xavier.rocquefelte@univ-rennes1.fr> a écrit :
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<p>I am working on similar compounds but not with Mn. <br clear="none">
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<p>I would recommend to use PBE+U or PBE0 on-site hybrid. <br clear="none">
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<p>In the first case (PBE+U) you must define an appropriate value
for Ueff of Mn-3d states. <br clear="none">
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<p>In the second case, use alpha = 0.25 for only M-3d states. <br clear="none">
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<p>It should be a not to bad approximation. However, it can be
tricky because of the metallic nature of the system. <br clear="none">
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<p>Thus, the best would be to have experimental data to compare. <br clear="none">
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<p>Regards</p>
<p> Xavier</p>
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<div class="yiv6700290622yqt5668914597" id="yiv6700290622yqtfd01589"><div class="yiv6700290622moz-cite-prefix">Le 22/11/2019 à 11:52, djamel slamnia a
écrit :<br clear="none">
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<div dir="ltr">the chemical composition are
Cu2MnZrSe4 Cu2MnZrS4 </div>
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