<!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>p.s. Have a look at
<a class="moz-txt-link-freetext" href="https://journals.aps.org/prb/pdf/10.1103/PhysRevB.94.075125">https://journals.aps.org/prb/pdf/10.1103/PhysRevB.94.075125</a> where
the temperature dependent spectrum is in fact computed from the
RMS</p>
<p>hth<br>
</p>
<div class="moz-cite-prefix">On 1/11/24 04:46, Md. Jahid Hasan Sagor
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAC5Hid9wuqDiT2WppAVmJcdDC42aYiPSQSKSqbGkD8m1W9Nyfw@mail.gmail.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div>Hi Dr. Paulatto,</div>
<div><br>
</div>
<div>Thank you so much for your comments.</div>
<div><br>
</div>
<div>Actually, The paper (
<span class="gmail-doi-field"><a
href="https://doi.org/10.1103/PhysRevB.77.125218"
moz-do-not-send="true" class="moz-txt-link-freetext">https://doi.org/10.1103/PhysRevB.77.125218</a></span>
) extracted the temperature of each configuration from the
mean square displacement per atom of the configuration (GaAs).
In the harmonic approximation, they determined the
relationship between
mean square displacement and temperature T from the phonon
density of states of bulk GaAs calculated by Giannozzi et al.
The equation as follows:
</div>
<div><br>
</div>
<div><img src="cid:part1.PbcFtcKJ.60wZqSEZ@cnrs.fr"
alt="image.png" class="gmail-CToWUd" width="371"
height="117"></div>
<div>Here is the figure they generated <br>
</div>
<div><img src="cid:part2.amp6DvF7.Qlo6os5a@cnrs.fr"
alt="image.png" class="gmail-CToWUd gmail-a6T" tabindex="0"
width="540" height="428"></div>
<div><br>
</div>
<div><br>
</div>
<div>So, now If I can find out the RMS of GaAs using CPMD, I
will try to observe the corresponding configuration of GaAs
atoms. Finally, the atomic positions will be the input of
Quantum Espresso pw.x etc ( I mean normally how do we
calculate dielectric constant in QE).</div>
<div><br>
</div>
<div>Can I use it (
<a href="https://anharmonic.github.io/thermal2/#d3_r2qx-code"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">https://anharmonic.github.io/thermal2/#d3_r2qx-code</a>)
for the same purpose?
</div>
<div><br>
</div>
<div>Best</div>
<font color="#888888">
<div>Hasan</div>
</font>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Jan 10, 2024 at
3:13 PM Lorenzo Paulatto <<a
href="mailto:lorenzo.paulatto@cnrs.fr"
moz-do-not-send="true" class="moz-txt-link-freetext">lorenzo.paulatto@cnrs.fr</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote"
style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div style="padding-bottom:1px">
<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
href="https://anharmonic.github.io/thermal2/#d3_r2qx-code"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">https://anharmonic.github.io/thermal2/#d3_r2qx-code</a><br>
</p>
<div>cheers<br>
</div>
<div><br>
</div>
<div>On 10/01/2024 19:35, Md. Jahid Hasan Sagor wrote:<br>
</div>
<blockquote type="cite">
<div dir="auto">
<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" target="_blank"
moz-do-not-send="true"
class="moz-txt-link-freetext">md.sagor@maine.edu</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote"
style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);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>
</blockquote>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
<pre>_______________________________________________
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 href="http://www.max-centre.eu"
target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)
users mailing list <a href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div>-- <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/"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
</div>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu" rel="noreferrer"
target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)<br>
users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a><br>
<a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
</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>