[CP2K-user] [CP2K:16850] Question on DFT-D3 vdw corrections

[Alex Brown]

Dear Prof. Hutter,

Thanks a lot for your response.

Regards,
Alex

On Wednesday, 13 April 2022 at 05:55:05 UTC-4 jgh wrote:

> Hi
>
> interactions are included if two atoms are within 2*R_CUTOFF. The default 
> value for
> R_CUTOFF is 10 Angstrom. You can use larger values (there is no 
> restriction of a
> minimum image convention), but you should probably not reduce it.
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Alex 
> Brown <alexbro... at gmail.com>
> Sent: Wednesday, April 13, 2022 3:38 AM
> To: cp2k
> Subject: [CP2K:16846] Question on DFT-D3 vdw corrections
>
> Dear Cp2k experts,
>
> I have a question around DFT-D3 VDW correction in cp2k. How do we set the 
> parameter R_CUTOFF<
> https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#R_CUTOFF
> >?
>
> I started with 7.5 angstroms (half of my cell size), but I observed 
> energies change by 5 Kj/mol when I increase the cutoff to 10 angstroms. Can 
> someone explain me please how to choose this parameter properly to get 
> reliable results?
>
> Please find attached my input and topology file.
>
> Thanks,
> Alex
>
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