<!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>Dear Elham,</p>
<p>the static dielectric constant is computed by the phonon (ph.x)
code in non-metallic crystals, just by setting epsil=.true. <br>
</p>
<p>See for example, step 7 of example 1 therein
(PHonon/examples/example01)</p>
<p><br>
</p>
<p>If you want the electronic or phononic contribution to the
complex frequency-dependent dielectric matrix, it is another
story. You can do the former with epsilon.x (PP/Doc/eps_man.pdf)
and the latter with the "anharmonic" code package that I develop
(<a class="moz-txt-link-freetext" href="https://anharmonic.github.io/">https://anharmonic.github.io/</a>) both calculations are way more
complex and require a bit of studying. Other methods are also
available.<br>
</p>
<p><br>
</p>
<p>hth<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 08/01/2024 21:19, Elham Rezaee
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:YT2PR01MB41890CAFF96485DA018FB338E06B2@YT2PR01MB4189.CANPRD01.PROD.OUTLOOK.COM">
<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>
<p
style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; color: rgb(55, 65, 81);">
Dear Quantum ESPRESSO Users,</p>
<p
style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; color: rgb(55, 65, 81);">
I am currently working on a project that requires the
calculation of the dielectric constant of a material, and I
would like to use Quantum ESPRESSO for this purpose.</p>
<p
style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; color: rgb(55, 65, 81);">
I am reaching out to the community to ask for guidance on how to
perform these calculations within the Quantum ESPRESSO
framework. If any of you have experience with this or can point
me towards relevant resources or documentation, I would greatly
appreciate it.</p>
<p
style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; color: rgb(55, 65, 81);">
Specifically, I am looking for:</p>
<ol
style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; list-style: none; margin: 1.25em 0px; counter-reset: list-number 0; flex-direction: column; font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; color: rgb(55, 65, 81);"
data-listchain="__List_Chain_17">
<li
style="border:0px solid rgb(217, 217, 227);box-sizing:border-box;margin-bottom:0px;margin-top:0px;padding-left:0.375em;counter-increment:list-number 1;display:block;min-height:28px">
Any tutorials or user guides that cover the calculation of
dielectric constants.
<div
style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin-bottom: 0px; margin-top: 0px; padding-left: 0.375em; counter-increment: list-number 1; min-height: 28px;">
Tips on how to set up my input files for these calculations.</div>
<div
style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin-bottom: 0px; margin-top: 0px; padding-left: 0.375em; counter-increment: list-number 1; min-height: 28px;">
Any example input/output files that could aid my
understanding.</div>
</li>
</ol>
<p
style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; color: rgb(55, 65, 81);">
I am grateful for any assistance you can provide and am eager to
contribute back to the community with my findings.</p>
<p
style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; color: rgb(55, 65, 81);">
Thank you for your time and help.</p>
<p
style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; color: rgb(55, 65, 81);"
class="elementToProof">
Best regards,</p>
<p
style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; color: rgb(55, 65, 81);"
class="elementToProof">
Elham Rezaee, PhD student<br>
University of New Brunswick, Canada </p>
<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>