[CP2K-user] [CP2K:22202] Re: Regarding HSE06 calculation

['Vasanthapandiyan M' via cp2k]

Thank you.  Frederick.

On Monday, April 27, 2026 at 1:37:17 PM UTC+5:30 Frederick Stein wrote:

> Dear Vasanthapandiyan,
> You may safely ignore this error message in your case. In case of the 
> shortrange-Coulomb potebtial, CP2K determines an internal cutoff radius 
> from the interaction potential and the small value of omega employed by the 
> HSE-functionals usually gives rise to very large values of this cutoff 
> radius raising this warning. Because the value of omega is fixed, you 
> cannot change it to prevent this error message. Only make sure that the 
> other parameters (EPS_DEFAULT, EPS_SCHWARZ, ...) are well converged. This 
> warning is only relevant if you attempt to converge Hartree-Fock or hybrid 
> DFT energies using the truncated or the shortranged Coulomb potential where 
> you set the potential-related parameters (CUTOFF_RADIUS or OMEGA) yourself.
> HTH.
> Frederick
>
> Vasanthapandiyan M schrieb am Montag, 27. April 2026 um 09:33:21 UTC+2:
>
>> Hello everyone,
>> Currently, I am attempting to perform a true HSE06 single-point 
>> calculation followed by a PBE geometry optimization. Is it normal to 
>> receive the following error?
>>
>> "*** WARNING in hfx_types.F:2091 :: Periodic Hartree Fock calculation   
>> ***
>>  *** requested with the 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.    "
>>
>> I attempted to enable or lower the cutoff values, but it is not working.
>>
>> Here, I have attached my input files. 
>>
>

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