<div dir="ltr">Thank you Xavier for your comment. I will take a more close look.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 13, 2020 at 1:47 AM Xavier Rocquefelte <<a href="mailto:xavier.rocquefelte@univ-rennes1.fr">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>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>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" target="_blank">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>
<pre>_______________________________________________
Wien mailing list
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<pre cols="72">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a href="https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier" target="_blank">https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier</a>
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
<a href="http://icamm2019.sciencesconf.org" target="_blank">icamm2019.sciencesconf.org</a> : Registration opening soon, see you there! </pre>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote>
</div>
<br>
<fieldset></fieldset>
<pre>_______________________________________________
Wien mailing list
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<pre cols="72">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a href="https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier" target="_blank">https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier</a>
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
<a href="http://icamm2019.sciencesconf.org" target="_blank">icamm2019.sciencesconf.org</a> : Registration opening soon, see you there! </pre>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>