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<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"
cite="mid:CAGfip2V7r+sL9ag4wUBb+zMMj7-yFDs14BPaHnS1K1e9LOmKag@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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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