How to use KIM with GULP?

Hi,
I am new to KIM.Needed your direction.

Allow me to breakdown my query which is the following:

(1)I want to use pair_style kolmogorov/crespi potential. This potential is part of LAMMPS but not present in GULP .I need to use GULP for extracting the eigenvector for this potential and later on LAMMPS to get some other property.
(2)So , would it be possible to use KIM with GULP where the kolmogorov/crespi potential is not present in the GULP ?
(3)If yes, then could you give me a direction of approach of how to handle such problem(KIM + GULP) for the same potential ?

Thank you in advance.
With regards
Abhikeern

Hi @abhikeern , thanks for your message. Currently, I do not believe that the kolmogorov/crespi potential is available from openkim.org. However, it might be reasonably straight forward to add–maybe.

Could you provide a complete LAMMPS script showing how you would like to perform a simple computation with this potential? This will give us a better understanding of this use case, and let us figure out if we can easily add it to openkim.org

Cheers,
Ryan

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Thank you Prof. Elliott for your expeditious suggestion.
But I was just dived into my problem where GULP use was the first step for me and so I have not used the LAMMPS with kolmogorov/crespi yet.
But surely in future once I start using it, I will try to communicate with you , hopefully with some script too.

Thank you very much.
With regards.
Abhikeern

Hi @abhikeern, No problem. One significant issue that I see is that the kolmogorov/crespi potential seems to be an “Interlayer potential” that requires separate identification of the layers that each atom belongs to in a multi-layer structure (plus the selection of an intralayer potential). This is not a standard approach that is supported by KIM or, as far as I know, GULP.

From https://docs.lammps.org/pair_kolmogorov_crespi_full.html:
This potential (ILP) is intended for interlayer interactions between two different layers of graphene. To perform a realistic simulation, this potential must be used in combination with intralayer potential, such as AIREBO or Tersoff potential. To keep the intralayer properties unaffected, the interlayer interaction within the same layers should be avoided. Hence, each atom has to have a layer identifier such that atoms residing on the same layer interact via the appropriate intralayer potential and atoms residing on different layers interact via the ILP. Here, the molecule id is chosen as the layer identifier, thus a data file with the “full” atom style is required to use this potential.

This will make it difficult to create a KIM version of this type of potential. However, we are always interested in working with interested collaborators to make such things available within OpenKIM.

Cheers,
Ryan

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