<!DOCTYPE html>
<html data-lt-installed="true">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body style="padding-bottom: 1px;">
<blockquote type="cite"
cite="mid:tencent_1555D1025BD700D4627A6C54C7BFF547A20A@qq.com">
<pre
style="font-family: 'Monospaced', courier; background: #ffffff"><span
style="color: #dc009c;">
Possibly too few bands at point 746 0.00000 0.50000 0.00000
What is the cause of this,</span></pre>
</blockquote>
The perturbation theory used by the phonon code includes a sum over
the partially occupied states around the Fermi energy. The code is
warning you that there may not be enough bands over the Fermi energy
for this sum to be properly converged. I.e. that the occupation of
the higher band is still significantly higher than zero.<br>
<blockquote type="cite"
cite="mid:tencent_1555D1025BD700D4627A6C54C7BFF547A20A@qq.com">
<pre
style="font-family: 'Monospaced', courier; background: #ffffff"><span
style="color: #dc009c;"> how to solve this problem,</span></pre>
</blockquote>
Increase nbnd in the input of pw.x and repeat this part of the
phonon calculation <br>
<blockquote type="cite"
cite="mid:tencent_1555D1025BD700D4627A6C54C7BFF547A20A@qq.com">
<pre
style="font-family: 'Monospaced', courier; background: #ffffff"><span
style="color: #dc009c;"> will it have an impact on the final result?
</span></pre>
</blockquote>
<p>The only way to know for sure, is to repeat the calculation with
more bands.</p>
<p>hth<br>
</p>
<blockquote type="cite"
cite="mid:tencent_1555D1025BD700D4627A6C54C7BFF547A20A@qq.com">
<pre
style="font-family: 'Monospaced', courier; background: #ffffff"><span
style="color: #dc009c;">Thanks and Regards
Liu R F
The Research Scholar,
LZJTU
China
</span></pre>
<br>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre wrap="" class="moz-quote-pre">_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
</body>
<lt-container></lt-container>
</html>