[CP2K-user] [CP2K:13534] excluding selected interactions from DFT-D3

[hut... at chem.uzh.ch]

Hi

I don't see a way to achieve this with currently available options.
The way to go would be to introduce an option
D3_EXCLUDE_KIND_PAIR (repeatable)
and add corresponding tests with CYCLE commands in the loops.
The 3-center terms would need special care.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Fabian Ducry" 
Sent by: cp... at googlegroups.com
Date: 06/18/2020 04:44PM
Subject: [CP2K:13534] excluding selected interactions from DFT-D3

Dear all,

I would like to study 2D materials on top of a metal (Au) substrate. To correctly describe the interlayer distance between the layers of the 2D materials I use the D3(BJ) correction. This, however, causes the metal to contract leading to a poor description of the metal surface. Is there a way to disable the D3 correction between the Au atoms while keeping the interaction of the metal with the 2D materials?

I am aware of the 
XC%VDW_POTENTIAL%PAIR_POTENTIAL%D3_EXCLUDE_KIND
keyword to exclude Au from the correction but I just want to exclude the Au-Au terms, not the e.g Au-S interactions.

Best,
Fabian
  
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