<html><head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body>
<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="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="moz-txt-link-abbreviated" href="mailto:ayoub.aouina@uni-jena.de">ayoub.aouina@uni-jena.de</a></pre>
<p></p>
<p><font face="Dubai W23 Medium"></font></p>
</body>
</html>