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<p>I would guess that you calculate the static dielectric constant
at the temperature-dependent volume (experimental, or
quasi-harmonic) and you are 90% of the way there. Do you have a
specific reason to believe that it would be proportional to the
RMS ?</p>
<p>Btw, the code d3_r2q.x included with the "anharmonic" package can
compute the RMS from an inexpensive phonon calculation, maybe have
a look at it before doing a large supercell MD.</p>
<p><a class="moz-txt-link-freetext" href="https://anharmonic.github.io/thermal2/#d3_r2qx-code">https://anharmonic.github.io/thermal2/#d3_r2qx-code</a><br>
</p>
<div class="moz-cite-prefix">cheers<br>
</div>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">On 10/01/2024 19:35, Md. Jahid Hasan
Sagor wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAC5Hid_jL0qvEWs3RnBD7r8chXmQb0ZHRdBZTAk0u4x8ihFkNw@mail.gmail.com">
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<div>Actually, I have to calculate Dielectric constant for GaAs
for different temperatures (not 0 k). To do that, I need to
extract atomic positions for different RMS using CPMD. If
anyone know someone/ or give some guidelines, it would be
great help for me.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Thank you.<br>
<br>
<div class="gmail_quote" dir="auto">
<div dir="ltr" class="gmail_attr">On Tue, Jan 9, 2024, 2:09
PM Md. Jahid Hasan Sagor <<a
href="mailto:md.sagor@maine.edu" moz-do-not-send="true"
class="moz-txt-link-freetext">md.sagor@maine.edu</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">Dear QE community,
<div><br>
</div>
<div>I want to calculate the mean square displacement of
GaAs using CPMD. From the mean square displacement, I
want to extract the configuration of atoms (e.g atomic
position of Ga and As). Could anyone please give me
some guidelines on how I can perform it? Should I use
only the cp.x package or by other means? Your time and
suggestions would be a great help for me.</div>
<div><br>
</div>
<div>Best Regards</div>
<div>Md Jahid Hasan</div>
<div>PhD Student, Mechanical Engineering</div>
<div>University of Maine</div>
</div>
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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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