[CP2K-user] Potential type in hybrid functional calculations using LIBXC
msha...@gmail.com
mshakiba.... at gmail.com
Sun Dec 20 08:53:37 UTC 2020
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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