<!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;">
<p>Hello,<br>
</p>
<p>On top of what Paola says, I would recommend checking the output
of pw.x first. If the total energy calculation is not identical,
the phonons results will be widely different. And if there is a
difference in the total energy calculation, it could be traced
back more easily to a change in the code.<br>
</p>
<p>kind regards.</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 14/02/2024 11:14, RABONE Jeremy
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:bfdb67d5eb62430b93837295903056ac@get.omp.eu">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
<div id="divtagdefaultwrapper"
style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;"
dir="ltr">
<p>Hello,</p>
<p><br>
</p>
<p> I have re-run a Phonon calculation for a charged cluster
that was done using version 5.1 with version 7.2 and the
results are completely different; there is a large positive
shift in the frequencies. Can somebody tell me what was done
differently in 5.1 for charged cells ?</p>
<p><br>
</p>
<p>Kind regards,</p>
<p><br>
</p>
<p>Jeremy Rabone<br>
</p>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
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>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<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>