[CP2K-user] [CP2K:21482] Re: D3 exclusion of certain pair

[Dmitry Zakiryanov]

Thank you very much for your help!

On Monday, May 19, 2025 at 6:08:26 PM UTC+5 Johann Pototschnig wrote:

> 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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