[CP2K-user] [CP2K:17523] Cutoff radius question in hse06 calculation

jade panda jadepanda0124 at gmail.com
Sun Aug 21 12:12:47 UTC 2022

Dear CP2K users and developers,

I am trying to perform an scf-calculation with the HSE06-functional.
but I get the following warning:

WARNING in hfx_types::: Periodic Hartree Fock calculation requested with 
use of a truncated or shortrange potential. The cutoff radius is larger 
than half the minimal cell dimension. This may lead to unphysical total 
energies. Reduce the cutoff radius in order to avoid possible problems.    

In this paper: J. Chem. Theory Comput. 2009, 5, 3010–3021, I find the 
reason is that exchange energy calculation will include "a large 
contribution for an electron and its 'periodic image' if Rc is large 
enough". For only Γ k-point simulation, the Rc is need to be smaller than 
L/2 written in the hfx_types.F. If I increase the OMEGA parameter, the 
cutoff radius decreases and warning disappears. But how large for OMEGA 
(how small for cutoff radius) is reasonable?

In addition, performing hse06 calculation in VASP before, I usually use 
default parameter (omega = 0.2 1/Å) and do not consider the supercell size 
and k-points numbers. Is it wrong, or right?  I don't find more details 
about this in VASP website or lecture? Can you tell me some advices or 
information? Thanks very much.

Best regards!

Aolei Wang

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