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

[Fabian Ducry]

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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