[CP2K-user] [CP2K:20162] Re: Hybrid functional issues

[Frederick Stein]

Dear Garrett,
If I understand your question correctly, this affects all range-separated 
hybrid functionals, i.e. all functionals with an explicit short/long-range 
Coulomb or Gaussian potential contribution. This warning is relevant if you 
as a user have to choose some parameters of the functional on your own. If 
all parameters of the functionals (CUTOFF_RADIUS, OMEGA) are pre-defined by 
the functional like in HSE06, you may ignore this warning. In the case of 
HSE06 with omega=0.11, you will probably not be able to get rid of this 
warning in real-case scenarios because with usual values of EPS_DEFAULT of 
at most 1.0E-10, this cutoff radius is at least at the order of 20 A.
HTH,
Frederick

xuan wang schrieb am Freitag, 3. Mai 2024 um 13:50:03 UTC+2:

> Dear all,
>
> I learned that in CP2K, the use of HSE06 for periodic calculations is not 
> allowed to use POTENTIAL_TYPE TRUNCATED, but POTENTIAL_TYPE SHORTANGE. 
> However, even SHORTANGE will also assume a cutoff_radius which is not 
> defined by users. 
>
> I am wondering about how many functionals behave like such HSE06? 
>
>
> Thank you! 
>
> Best regards,
> Garrett
>

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