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<p>Hello, <br>
</p>
<p><br>
</p>
<p> That's the thing - the calculations run as they should, everything is apparently as it should be but the frequencies are shifted significantly. I have done a few other tests of other charged clusters and
<span>H2O vs H3O+</span> and comparison with finite differences calculations and it genuinely seems that some correction for charged cells that was originally applied in PHonon is no longer applied.</p>
<p><br>
</p>
<p>It is no great problem since these calculations are fine using finite differences, but I was just curious as to what has happened and whether it was intentional (i.e. should calculations that were done using the old version be considered more approximate).</p>
<p><br>
</p>
<p>Kind regards,</p>
<p><br>
</p>
<p>Jeremy<br>
</p>
<br>
<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>De :</b> users <users-bounces@lists.quantum-espresso.org> de la part de Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr><br>
<b>Envoyé :</b> mercredi 14 février 2024 17:23<br>
<b>À :</b> users@lists.quantum-espresso.org<br>
<b>Objet :</b> Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2</font>
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<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>
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<blockquote type="cite">
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<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>
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<br>
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<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>
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