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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>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Le 13/05/2020 à 08:50, Tran, Fabien a
écrit :<br>
</div>
<blockquote type="cite" cite="mid:1589352619422.7306@tuwien.ac.at">
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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>
<p><br>
</p>
<div style="color: rgb(33, 33, 33);">
<hr tabindex="-1" style="display:inline-block; width:98%">
<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>
<div> </div>
</div>
<div>
<p>Just one comment about this paper. They compare total
energies obtained from mBJLDA.
<br>
</p>
<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>
</div>
<blockquote type="cite">
<div dir="ltr">
<div dir="ltr">
<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>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<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"
moz-do-not-send="true">xavier.rocquefelte@univ-rennes1.fr</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex; border-left-width:1px; border-left-style:solid;
border-left-color:rgb(204,204,204); padding-left:1ex">
<div>
<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.
<br>
</p>
<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>
</div>
<blockquote type="cite">
<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>
</div>
<div>I appreciate if experts have any comments and
suggestions.</div>
<div><br>
</div>
<div>Regards</div>
<div>Wasim</div>
</div>
<br>
<fieldset></fieldset>
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