Dear Professor Krack, Thank you so much for your fast and useful reply.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, December 20, 2020 at 6:15:35 PM UTC+3:30 Matthias Krack wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">





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<p class="MsoNormal"><span lang="EN-GB">Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/mkrack/cp2k-data/blob/master/potentials/Goedecker/cp2k/blyp/Pb-q4&source=gmail&ust=1608626618777000&usg=AFQjCNFIz7bq2YYzNRf1d2GMgbKDsTHXZg">
here</a> or in this <a href="https://github.com/mkrack/cp2k-data/blob/master/potentials/Goedecker/cp2k/GTH_POTENTIALS" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/mkrack/cp2k-data/blob/master/potentials/Goedecker/cp2k/GTH_POTENTIALS&source=gmail&ust=1608626618777000&usg=AFQjCNE12ckMehA1y5RRD8Q62MrWbXBAPQ">
GTH_POTENTIALS file</a>. The PBE and BLYP PPs can be used for runs with the hybrid functionals PBE0 and B3LYP, respectively.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">Matthias<u></u><u></u></span></p></div></div><div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<b>Im Auftrag von </b><a href data-email-masked rel="nofollow">msha...@gmail.com</a><br>
<b>Gesendet:</b> Sonntag, 20. Dezember 2020 09:54<br>
<b>An:</b> cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>><br>
<b>Betreff:</b> [CP2K:14415] Potential type in hybrid functional calculations using LIBXC<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><span style="font-size:12.0pt">Hello everyone,</span><u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></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/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.tddft.org/programs/libxc/functionals/&source=gmail&ust=1608626618778000&usg=AFQjCNGrfbhkmUjh_7-2wB7xpcq_5Tdpog">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><u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></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><u></u><u></u></p>
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</div></div><div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:35.4pt">-- <br>
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