<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr" data-setdir="false">how to do <span><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;">optimize internal parameters, with DFT-D3 ??</span></span></div><div dir="ltr" data-setdir="false"><span><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;"><br></span></span></div><div dir="ltr" data-setdir="false"><span><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;">thanks in advance</span></span></div><div id="yahoo_quoted_8878360112" class="yahoo_quoted">
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Le mardi 31 décembre 2019 à 09:06:08 UTC+1, Tran, Fabien <fabien.tran@tuwien.ac.at> a écrit :
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<p>In principle yes, provided you use a proper functional for the exchange-correlation energy (e.g., PBE). But, I don't think that it is necessary (and a good idea) to use mBJ and DFT-D3 simultaneously. mBJ is only for electronic structure, while DFT-D3 is
only for geometry. Instead, do first the geometry optimization with DFT-D3 (combined with a standard GGA), and then use mBJ for band structure.</p>
<p>Furthermore, if you need to optimize internal parameters, then for sure it will not work if mBJ is used (the forces on the nuclei will be wrong).</p>
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<p>FT</p>
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<div dir="ltr" id="yiv4644873207divRplyFwdMsg"><font color="#000000" face="Calibri, sans-serif" style="font-size:11pt;"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Wien2k User <wien2k.user@gmail.com><br clear="none">
<b>Sent:</b> Tuesday, December 31, 2019 3:15 AM<br clear="none">
<b>To:</b> A Mailing list for WIEN2k users<br clear="none">
<b>Subject:</b> [Wien] mBJ with DFT-D3</font>
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<div dir="ltr">dear wien2k users;
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<div>can we combine mBJ with DFT-D3 ?<br clear="none">
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