[CP2K-user] [CP2K:19821] Cutoff radius with HSE06 functional

[Laura Fuchs]

Hello everyone,

I am attempting to calculate the band gap of a small periodic system 
(14Åx14Åx20Å) using HSE06 functionals. 

I have followed the parameter settings suggested by Dr. Sanliang Ling in 
the CP2K website lecture. Specifically, in the INTERACTION_POTENTIAL 
section, I utilized the POTENTIAL_TYPE SHORTRANGE and set OMEGA to 0.11.

However, I encountered the following issue:

*WARNING in hfx_types.F:1949 :: Periodic Hartree Fock calculation requested 
with the use of a truncated or short-range potential. The cutoff radius is 
larger than half the minimal cell dimension. This may result in unphysical 
total energies. To avoid potential problems, I need to reduce the cutoff 
radius.*

My question is, how can I adjust the cutoff radius while maintaining OMEGA 
0.11?

Thank you, 

Laura

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