[CP2K-user] [CP2K:20529] creating a mixed van der Waals damping scheme

[Andrey Poletayev]

Just to clarify the jargon in my orginal post: the chemRxiv argues that 
water ML potential trained with the revPBE0 functional and van der Waals 
damping set to average between zero and Becke-Johnson is the most accurate. 

Thank you for the answer, it sounds like I could attempt to halve the 
relevant coefficients first. 

Andrey

On Friday, August 2, 2024 at 10:41:08 AM UTC+1 Jürg Hutter wrote:

> Hi
>
> I don't know what "50% of Becke-Johnson damping with revPBE0+D3" really 
> means, but you
> can provide the input parameters to the D3(BJ) method with
>
> FORCE_EVAL / DFT / XC / VDW_POTENTIAL / PAIR_POTENTIAL
>
> D3BJ_SCALING (s6,a1,s8,a2)
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Andrey 
> Poletayev <andrey.p... at gmail.com>
> Sent: Friday, August 2, 2024 11:23 AM
> To: cp2k
> Subject: [CP2K:20526] creating a mixed van der Waals damping scheme
>
> Hello!
> This may be a dumb question coming from a beginner user. I am looking to 
> use CP2K for training ML potentials for water. I found this recent work on 
> chemRxiv combing through functionals (although they used VASP) : 
> https://chemrxiv.org/engage/chemrxiv/article-details/66616c4e21291e5d1d301165
>
> They argue that the best behavior of simulated water is achieved with 
> about 50% of Becke-Johnson damping with revPBE0+D3. There are two options - 
> either compute every frame twice (zero damping and B-J) and average, or 
> make up a halfway damping. Is it possible / straightforward to create such 
> a halfway damping?
>
> Thank you,
> -Andrey
>
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