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. <div><br /></div><div>Thank you for the answer, it sounds like I could attempt to halve the relevant coefficients first. </div><div><br /></div><div>Andrey<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, August 2, 2024 at 10:41:08 AM UTC+1 Jürg Hutter wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>I don't know what "50% of Becke-Johnson damping with revPBE0+D3" really means, but you
<br>can provide the input parameters to the D3(BJ) method with
<br>
<br>FORCE_EVAL / DFT / XC / VDW_POTENTIAL / PAIR_POTENTIAL
<br>
<br>D3BJ_SCALING (s6,a1,s8,a2)
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Andrey Poletayev <<a href data-email-masked rel="nofollow">andrey.p...@gmail.com</a>>
<br>Sent: Friday, August 2, 2024 11:23 AM
<br>To: cp2k
<br>Subject: [CP2K:20526] creating a mixed van der Waals damping scheme
<br>
<br>Hello!
<br>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) : <a href="https://chemrxiv.org/engage/chemrxiv/article-details/66616c4e21291e5d1d301165" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://chemrxiv.org/engage/chemrxiv/article-details/66616c4e21291e5d1d301165&source=gmail&ust=1722678195616000&usg=AOvVaw333tkoXxVAECMQiR2FbZTy">https://chemrxiv.org/engage/chemrxiv/article-details/66616c4e21291e5d1d301165</a>
<br>
<br>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?
<br>
<br>Thank you,
<br>-Andrey
<br>
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<br></blockquote></div>

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