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<p>Probably yes and I think that this particular example of VO2 can be used as a very good one to illustrate the concept of density-driven error introduced by Burke:<br>
</p>
<p><a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.111.07300$">https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.111.073003</a></p>
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<p>No, this is not possible to calculate forces by using mBJ as a potential. The forces have no meaning when they are calculated with a potential that is not a functional derivative.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Xavier Rocquefelte <xavier.rocquefelte@univ-rennes1.fr><br>
<b>Sent:</b> Wednesday, May 13, 2020 9:08 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase</font>
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<p>Thank you Fabien for your comment. <br>
</p>
<p>I was not thinking that the energy can be used in mBJ. It remains qualitative and not quantitative I imagine, because we cannot optimize the geometry with mBJ. Thus these mBJ in the table can be viewed as pertubation of the LDA ones, which are not self-consistent.
Is it the idea? <br>
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<div class="moz-cite-prefix">Le 13/05/2020 à 08:50, Tran, Fabien a écrit :<br>
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<p>Regarding the mBJLDA results in Table I of PRB 86, 075149 (2012), they are incorrect as Xavier wrote. By default, the LDA energy is used with mBJLDA potential. So, these results in Table I correspond to the LDA functional evaluated with the mBJLDA orbitals. <span style="font-size:12pt">In
some sense they are interesting since they show that the LDA functional can provide correct trends provided that better orbitals are used.</span></p>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">
<wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf of Xavier Rocquefelte <a class="moz-txt-link-rfc2396E" href="mailto:xavier.rocquefelte@univ-rennes1.fr">
<xavier.rocquefelte@univ-rennes1.fr></a><br>
<b>Sent:</b> Wednesday, May 13, 2020 7:47 AM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">
wien@zeus.theochem.tuwien.ac.at</a><br>
<b>Subject:</b> Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase</font>
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<p>Just one comment about this paper. They compare total energies obtained from mBJLDA.
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<p>However, mBJ is not self-consistent with respect to the total energy. mBJ is a semilocal potential.</p>
<p>Thus Tables I and II contain errors. <br>
</p>
<p>Best wishes</p>
<p>Xavier<br>
</p>
<div class="moz-cite-prefix">Le 13/05/2020 à 05:59, Wasim Raja Mondal a écrit :<br>
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<div dir="ltr">Dear All,
<div> Sorry for my email. MBJ works for this material also.</div>
<div>Please see the reference if anybody interested: <span style="color:rgb(0,0,0); font-size:9pt; font-family:Times">PHYSICAL REVIEW B </span><span style="color:rgb(0,0,0); font-size:9pt; font-family:Times; font-weight:700">86</span><span style="color:rgb(0,0,0); font-size:9pt; font-family:Times">,
075149 (2012)</span></div>
<div><span style="color:rgb(0,0,0); font-size:9pt; font-family:Times"><br>
</span></div>
<div><span style="color:rgb(0,0,0); font-size:9pt; font-family:Times">Thanks</span></div>
<div><span style="color:rgb(0,0,0); font-size:9pt; font-family:Times">Wasim</span></div>
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<div dir="ltr" class="gmail_attr">On Tue, May 12, 2020 at 2:02 AM Xavier Rocquefelte <<a href="mailto:xavier.rocquefelte@univ-rennes1.fr">xavier.rocquefelte@univ-rennes1.fr</a>> wrote:<br>
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<p>Dear Wasim,</p>
<p>In VO2, vanadium is 4+ and thus we expect one electron in V(3d) states, thus a gap based on d-d transitions.
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<p>MBJ alone is not expected to open the gap. You will need to put a Hubbard term at least.
<br>
</p>
<p>I recommend you to read the following article which deals with DFT+DMFT and M1 phase of VO2. </p>
<h5>Phys. Rev. Lett. <b>117</b>, 056402 (2016)</h5>
<p>Best regards</p>
<p>Xavier<br>
</p>
<div>Le 12/05/2020 à 03:09, Wasim Raja Mondal a écrit :<br>
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<div dir="ltr">Dear Experts,
<div> I am doing some calculations for VO2 M1 phase. To get the correct band gap value, I applied MBJ. But, I am getting zero gap. To get the gap, I increased the c value. with such large c value, there is no sign of convergence of my calculation.</div>
<div><br>
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<div>I appreciate if experts have any comments and suggestions.</div>
<div><br>
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<div>Regards</div>
<div>Wasim</div>
</div>
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