[CP2K-user] [CP2K:16986] R2SCAN D3 parameters

[Jürg Hutter]

Hi

you can set the D3(BJ) scaling parameters in the input:

FORCE_EVAL / DFT / XC / VDW_POTENTIAL / PAIR_POTENTIAL/D3BJ_SCALING  => s6,a1,s8,a2

There are no defaults in the code for the SCAN functionals. You have to look in the
literature if somebody has determined optimal parameters.

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Stefano Pantaleone <stefanopantaleone at gmail.com>
Sent: Friday, May 13, 2022 12:25 PM
To: cp2k
Subject: [CP2K:16969] R2SCAN D3 parameters

Hello,

I am using the R2SCAN functional, and I wonder if also the D3BJ parameters were implemented. In the case, what do I have to introduce in the input in the vdw_potential section?

Thank you in advance for the information,
Stefano

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