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<p><font face="Times New Roman">I have probably overlooked in your
conversion when you mentioned whether you were using a shifted
or non-shifted k-mesh; If you happened to have used a shifted
k-mesh in your</font><font face="Times New Roman"> perovskites
calculation, then you might try the calculation again with a
non-shifted k-mesh during "x kgen":<br>
</font></p>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19427.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19427.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html</a>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<br>
<div class="moz-cite-prefix">On 9/10/2022 4:20 AM, Dr. K. C. Bhamu
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAJYci+Re-GYXjXNMk8ArkJvL1PZPBGYBbVg5kgxrWuOvWAafEA@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="auto">Thanks Prof. Marks for your suggestions.
<div dir="auto"><br>
<div dir="auto">My system is non-sp and non-SO type.</div>
<div dir="auto"><br>
</div>
<div dir="auto">I didn't do any mistake with k-path as Its a
cubic system and its brillouin zone is very simple.</div>
<div dir="auto"><br>
</div>
<div dir="auto">I do agree with the k-mesh as with very fine
mesh narrow band gap systems may show metallic character.</div>
<div dir="auto">In one of my case it is happening. </div>
<div dir="auto"><br>
</div>
<div dir="auto"><br>
</div>
<div dir="auto">But in a separate case where I didn't change
the k-mesh after SCF for band structure calculation, the
band structure should show the same band gap as I am getting
with the grep command. No?</div>
<div dir="auto"><br>
</div>
<div dir="auto">Thanks </div>
<div dir="auto">Bhamu </div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sat, Sep 10, 2022, 3:11 PM
Laurence Marks <<a href="mailto:laurence.marks@gmail.com"
target="_blank" rel="noreferrer" moz-do-not-send="true"
class="moz-txt-link-freetext">laurence.marks@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="auto">
<div>I can think this can occur in numerous ways, all a
minor mistake:</div>
<div dir="auto"><br>
<div dir="auto">1. You forgot to include -orb when you did
the bands.</div>
<div dir="auto">2. You had too small a k-mesh for the scf,
the fine one for the bands shows a metal.</div>
<div dir="auto">3. Your grep showed just the "up" spin,
not both.</div>
<div dir="auto">4. You did not fully converge.</div>
<div dir="auto">5. You forgot -so in the band.</div>
<div dir="auto">6. You have a mistake in your k-mesh for
the bands.</div>
<div dir="auto">7. Something else similar.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Just my guesses, I suggest you check
carefully. Number 7 is most likely.<br>
<br>
<div data-smartmail="gmail_signature" dir="auto">--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering,
Northwestern University<br>
<a href="http://www.numis.northwestern.edu"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true">www.numis.northwestern.edu</a><br>
"Research is to see what everybody else has seen, and
to think what nobody else has thought" Albert
Szent-Györgyi</div>
</div>
<br>
<div class="gmail_quote" dir="auto">
<div dir="ltr" class="gmail_attr">On Fri, Sep 9, 2022,
10:45 PM Dr. K. C. Bhamu <<a
href="mailto:kcbhamu85@gmail.com" rel="noreferrer
noreferrer" target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">kcbhamu85@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div class="gmail_default" style="font-size:large">Dear
Users</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Greetings,</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I
am trying to compute the band structure of some
ABX3 perovskites systems with Wien2k_19.2 compiled
with intel compilers.</div>
<div class="gmail_default" style="font-size:large">When
I grep the band gap from case.scf, I am getting
some values (~0.7eV) while when I plot the band
structure, the VBM is significantly crossing the
Fermi level and the gap between CBM and VBM is
much lesser than the one I grepped from case.scf
file.</div>
<div class="gmail_default" style="font-size:large">In
some case, VBM and VBM are overlapping while
case.scf file is showing a clear band gap.</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I
have updated Fermi energy in case.insp files.</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I
never faced such an issue in the past.</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I
am wondering if you would like to help me out.</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Regards</div>
<div class="gmail_default" style="font-size:large">Bhamu</div>
</div>
</blockquote>
</div>
</div>
</div>
</blockquote>
</div>
<pre class="moz-quote-pre" wrap=""></pre>
</blockquote>
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