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<p><font face="Dubai W23 Medium">Hello, <br>
</font></p>
<p>Thank you very much. It is working now! <br>
</p>
<p>Do you now why the xc contributions are not printed in the output
file for some hybrid functionals like : B3LYP?
</p>
<p><br>
</p>
<p>Best regards, <br>
</p>
<p>Ayoub Aouina<br>
</p>
<div class="moz-cite-prefix">On 8/11/23 10:35, Fabrizio Ferrari
Ruffino wrote:<br>
</div>
<blockquote type="cite" cite="mid:PAWPR07MB9273C1DFBF74C9A6C1A205C9A510A@PAWPR07MB9273.eurprd07.prod.outlook.com">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
<div style="font-family: Aptos, Aptos_EmbeddedFont,
Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size:
12pt; color: rgb(0, 0, 0);" class="elementToProof">
Hello,</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont,
Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size:
12pt; color: rgb(0, 0, 0);" class="elementToProof">
there is a bug in QE version 7.2 for exchange_only functionals
in libxc, that has been fixed in the develop version.<br>
If you do not want to download the develop branch, tou just have
to add the two following lines:</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont,
Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size:
12pt; color: rgb(0, 0, 0);" class="elementToProof">
<ul data-editing-info="{"orderedStyleType":1,"unorderedStyleType":4}">
<li style="list-style-type: "➢ ";"><span>xcoef=1.d0</span></li>
<li style="list-style-type: "➢ ";"><span>if
(ishybrid .and. exx_started .and. exx_fraction>0.d0)
xcoef=1.d0-exx_fraction</span></li>
</ul>
<div><span>at line 355 of XClib/xc_wrapper_gga.f90 and then
recompile.</span></div>
<div><span>Cheers,</span></div>
<div><span>Fabrizio</span></div>
<div><span><br>
</span></div>
<div><span>CNR IOM<br>
</span></div>
</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont,
Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size:
12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on behalf of
Ayoub Aouina <a class="moz-txt-link-rfc2396E" href="mailto:ayoubaouina@outlook.com"><ayoubaouina@outlook.com></a><br>
<b>Sent:</b> Thursday, August 10, 2023 9:28 PM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a><br>
<b>Subject:</b> [QE-users] difference between the internal PBE
and the libxc one</font>
<div> </div>
</div>
<div>
<p><font face="Dubai W23 Medium">Dear all, <br>
</font></p>
<p>I'm currently facing an issue with the use of Libxc for PBE
calculations in Quantum ESPRESSO. I'm noticing a significant
discrepancy in results when comparing the internal PBE
functional (<code>input_dft = "PBE"</code>) to using Libxc
with the PBE functional (<code>input_dft =
"XC-000I-000I-101L-130L-000I-000I"</code>).</p>
<ul>
<li>For internal PBE: Total energy contribution from xc is
-4.83542517 Ry.</li>
<li>For Libxc PBE (<code>input_dft =
"XC-000I-000I-101L-130L-000I-000I"</code>): Total energy
contribution from xc is -0.63113373 Ry.</li>
</ul>
<p>I'm reaching out to seek insights into why such a substantial
difference might occur between these calculations. I wonder if
there are specific external parameters that need to be set
when utilizing the PBE functional from Libxc.</p>
<p>I would also like to ask why the xc contributions are not
printed in the output file for some hybrid functionals like :
B3LYP?
<br>
</p>
<p>Attached is my input file and the pseudo-potential file for a
Silicon calculation. Any guidance or recommendations would be
highly appreciated.</p>
<p>Best regards,</p>
<pre class="x_moz-signature" cols="72">--
Ayoub Aouina, PhD.,
Institut für Festkörpertheorie und -optik
Friedrich-Schiller-Universität Jena
Max-Wien-Platz 1
07743 Jena
Germany
Mail: <a class="x_moz-txt-link-abbreviated moz-txt-link-freetext" href="mailto:ayoub.aouina@uni-jena.de" moz-do-not-send="true">ayoub.aouina@uni-jena.de</a></pre>
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<br>
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