[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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