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<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">You may find a BLYP GTH PP q4 for Pb
<a href="https://github.com/mkrack/cp2k-data/blob/master/potentials/Goedecker/cp2k/blyp/Pb-q4">
here</a> or in this <a href="https://github.com/mkrack/cp2k-data/blob/master/potentials/Goedecker/cp2k/GTH_POTENTIALS">
GTH_POTENTIALS file</a>. The PBE and BLYP PPs can be used for runs with the hybrid functionals PBE0 and B3LYP, respectively.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>msha...@gmail.com<br>
<b>Gesendet:</b> Sonntag, 20. Dezember 2020 09:54<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> [CP2K:14415] Potential type in hybrid functional calculations using LIBXC<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><span style="font-size:12.0pt">Hello everyone,</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><span style="font-size:12.0pt">I want to perform hybrid functional calculations using the LIBXC in CP2K using the functionals in
<a href="https://www.tddft.org/programs/libxc/functionals/">here</a>. The system I want to simulate contains Pb atom. I cannot find any potential with BLYP or ALLLECTRON for that in the potential files in data folder. I can run the hybrid calculations when
I set the potential to PBE but I wanted to know is it acceptable to use the PBE as the potential and also use the LIBXC and HF part in our calculations?</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><span style="font-size:12.0pt">Thanks in advance for your help.</span><o:p></o:p></p>
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