Quantum ESPRESSO doesn't support pseudopotentials for hybrid functional. Instead they suggest using pseudopotentials for the non-hybrid functional that is closer to the hybrid one, i.e., PBE for PBE0 and HSE, BLYP for B3LYP.

I have googled and asked ChatGPT, but it failed to find pseudopotentials with BLYP functional. I found it for Li, C, N, O, and Cl, but I don't need them. I need BLYP pseudopotentials for transition metals, such as Cu, Fe, Ni, Co, etc., and Mg and Ge too.

Just like we have plenty of resources for many type of pseudopotentials, do we have a compilation of pseudopotential with BLYP functionals?

  • $\begingroup$ One can use the input_dft option in the &SYSTEM card. Look in the ~/qe-7.2/Modules/funct.f90 for a list of available hybrid functionals. I typically use standard PBE PPT as a starting point for these types of calculations. You can find worked examples in the ~/qe-7.2/PW/examples/EXX_example $\endgroup$
    – Mot
    Commented Dec 12, 2023 at 13:00

1 Answer 1


Try searching for BLYP pseudopotentials here - http://pseudopotentials.quantum-espresso.org/legacy_tables/hartwigesen-goedecker-hutter-pp . One can generate BLYP and B3LYP pseudopotentials also.


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