[CP2K-user] [CP2K:14415] Potential type in hybrid functional calculations using LIBXC

[Krack Matthias (PSI)]

Hi

You may find a BLYP GTH PP q4 for Pb here<https://github.com/mkrack/cp2k-data/blob/master/potentials/Goedecker/cp2k/blyp/Pb-q4> or in this GTH_POTENTIALS file<https://github.com/mkrack/cp2k-data/blob/master/potentials/Goedecker/cp2k/GTH_POTENTIALS>. The PBE and BLYP PPs can be used for runs with the hybrid functionals PBE0 and B3LYP, respectively.

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von msha... at gmail.com
Gesendet: Sonntag, 20. Dezember 2020 09:54
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:14415] Potential type in hybrid functional calculations using LIBXC

Hello everyone,

I want to perform hybrid functional calculations using the LIBXC in CP2K using the functionals in here<https://www.tddft.org/programs/libxc/functionals/>. 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?

Thanks in advance for your help.
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