<html data-lt-installed="true">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Hello Aleksandra,</p>
<p>if you do NOT use k-points parallelization (i.e. -k 1) simulating
with more k-points for a standard local functional will take
longer, but won't require more resources.</p>
<p>Furthermore, open_grid.x is really only convenient on top of a
hybrid functional calculation (pbe0, hse) calculation, which are
much more expensive and where the cost of adding more k-points
increases quadratically.</p>
<p>Finally, I think epsilon.x is in general a bit more expensive
than pw.x, and less well parallelized. If you cannot run the
latter with the full k-points grid, you probably won't be able to
run the former either.<br>
</p>
<p>hth</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 29/10/2022 09:33, Aleksandra
Oranskaia wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CALTr344PNnU-EhMmOpfwGC5RghbdBqQXXKWK2Qfb1jy97k9zvw@mail.gmail.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div>Dear users and developers,</div>
<div><br>
</div>
<div>Did anybody succeed with the oped_grid.x code for
LDA/GGA/vdw functionals?<br>
</div>
<div><br>
</div>
<div>I want to use epsilon.x for a big system (for which I do
not have enough computational resources to switch-off the
symmetry for k-grid in scf calculation), I am trying
open_grid.x and the code does not seem to work. <br>
</div>
<div><br>
</div>
<div>Thank you.<br>
</div>
<div>-- <br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<div>Best wishes,</div>
<div>Al.<span
style="border-collapse:separate;line-height:normal;text-align:-webkit-auto;text-indent:0px;border-spacing:0px"><span
style="text-align:-webkit-auto">,</span></span> phd
candidate in chemical sciences<br>
'I.. a universe of atoms, an atom in the universe'
(Richard P. Feynman)<br>
<a href="https://cpms.kaust.edu.sa/" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">https://cpms.kaust.edu.sa/</a></div>
</div>
</div>
</div>
</div>
<br>
<div>
<hr></div>
<font size="1" face="Arial">This message and its contents,
including attachments are intended solely for the original
recipient. If you are not the intended recipient or have
received this message in error, please notify me immediately and
delete this message from your computer system. Any unauthorized
use or distribution is prohibited. Please consider the
environment before printing this email.</font>
<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>