[CP2K-user] [CP2K:20425] How to use vdW-DF2 functional correctly in cp2k?

[Krack Matthias]

Hi

You can find examples (xc section templates) in CP2K’s cp2k/data/xc_section<https://github.com/cp2k/cp2k/tree/master/data/xc_section> folder.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Yao <a22137052 at gmail.com>
Date: Saturday, 6 July 2024 at 07:03
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:20423] How to use vdW-DF2 functional correctly in cp2k?
Dear all,

I'm trying to use vdW-DF2 functional in cp2k. I've referred to the paper  J. Chem. Phys. 138, 204103 (2013) and the manual website https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/NON_LOCAL.html, but I'm still not sure about making the right input file.

Can anyone teach me to build the &XC section for the input file correctly?

Thank you.

Best regards,

Yao
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