[CP2K-user] [CP2K:20527] creating a mixed van der Waals damping scheme

[Jürg Hutter]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Andrey Poletayev <andrey.poletayev 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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