Potential type in hybrid functional calculations using LIBXC

[mshakiba.k...@gmail.com]

Hello everyone,

I want to perform hybrid functional calculations using the LIBXC in CP2K using the functionals in here. 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.

[Krack Matthias (PSI)]

Hi

 

You may find a BLYP GTH PP q4 for Pb here or in this GTH_POTENTIALS file. The PBE and BLYP PPs can be used for runs with the hybrid functionals PBE0 and B3LYP, respectively.

 

Matthias

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[mshakiba.k...@gmail.com]

Dear Professor Krack, Thank you so much for your fast and useful reply.