[CP2K-user] [CP2K:22142] Re: CUTOFF_RADIUS Keyword not working incase of HSE06 Functional

[Frederick Stein]

Dear Soumadeep,
This warning can be ignored in case of the HSE-functionals (and generally 
in case of all functionals with pre-defined OMEGA). It reminds you that 
issues MAY be observed. The warning is mostly relevant if you employ a 
truncated Coulomb potential or a shortrange Coulomb potential as a 
replacement of the ordinary Coulomb potential in periodic systems. The 
internal cutoff radius is determined from erfc(omega*Rc)/Rc=EPS_SCHWARZ and 
can be very large for small values of omega. If the numbers appear 
reasonable and the SCF-iteration converges, you can safely ignore this 
warning. See also https://groups.google.com/g/cp2k/c/d8F_WmfvHSE .
Best,
Frederick
Soumyadeep Mukherjee schrieb am Freitag, 27. März 2026 um 09:45:15 UTC+1:

> Hello CP2K users and experts,
>
> I am new to CP2K and am currently working on a calculation for an 
> aperiodic solid A₂B₂ system using a supercell of approximately 9 × 9 × 15 Å.
>
> While defining the HSE06 functional within the &HF section and the 
> &INTERACTION_POTENTIAL subsection, I set:
>
>    - OMEGA = 0.11 (standard value)
>    - POTENTIAL_TYPE = SHORTRANGE
>    - CUTOFF_RADIUS = 4.0 Å (chosen to be within the limit of L/2)
>
> However, during the run, the CUTOFF_RADIUS keyword appears to be 
> overwritten by a default value. In the output file, the cutoff radius is 
> reported as 20 Å, which eventually leads to an error.
>
> Could anyone suggest how to prevent this override or correctly enforce the 
> desired cutoff radius?
>
> I have also attached pictures for how i defined my &XC section of &DFT
>
> Thanks and regards,
> Soumyadeep
>

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