[CP2K-user] [CP2K:21476] Re: D3 exclusion of certain pair

[Johann Pototschnig]

The atoms are grouped according to their ordinal numbers. 
So in your case it could be: Ni->1, Li->2, Cl->3, K->4, depending on the 
order in the coordinate file. 

On Monday, May 19, 2025 at 2:12:45 PM UTC+2 Dmitry Zakiryanov wrote:

> Dear CP2K users, 
>
> My system contains several atom kinds: Ni, Li, Cl, K.
> I need to exclude dispersion correction for Ni-Ni.
> D3_EXCLUDE_KIND_PAIR keyword require two integer values. 
> What does these integers mean? Is these are ordinal numbers of atoms in a 
> cell? 
> So if Ni atoms are 1...100, I need to do something like this?:
>
> *D3_EXCLUDE_KIND_PAIR 1 1*
> *D3_EXCLUDE_KIND_PAIR 1 2*
> *...*
> *D3_EXCLUDE_KIND_PAIR 100 100*
>
> Unfortunately, I do not found detailed explanation on D3_EXCLUDE_KIND_PAIR 
> keyword. 
> These integers are called "kind1" and "kind2" in the manual so it seems 
> like my suggestion is wrong. However, I cant understand how can a certain 
> atom kind be reffered to as an integer.
>
>
> Sincerely yours,
> Dmitry Zakiryanov
>
>

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