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

[Soumyadeep Mukherjee]

Dear Prof. Stein
Thank you for the valuable insight.  The SCF has converged and my values 
look reasonable also.

Best,
Soumyadeep

On Friday, March 27, 2026 at 2:45:48 PM UTC+5:30 Frederick Stein wrote:

> 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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