[CP2K-user] [CP2K:16256] How to test the band gap of hybrid functional calculation

[ma455...@gmail.com]

Hi all,

I'm a newbie of cp2k. I came from VASP. When using hybrid functional, such 
as B3LYP, to perform a calculation, sometime the default B3LYP will 
overestimate the band gap. In this case, we need to manually reduce the 
hartree fock mixed in the functional to reproduce the most accurate band 
gap value. This is much more important when using CP2K, because for 
different basis sets, different percentage of hartree fock is needed. 
However, in VASP, we can perform a multiple k-points calculation for 
primitive cell with different percentage of hartree fock mixed. Then my 
question is how could we perform this test in CP2K. I think cp2k doesn't 
support multiple k-points calculation for hybrid functional. Then should we 
have to perform this type of calculation on large supercell with single 
k-point?

Best,
Hongyang

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