Kspace style for solving non-periodic boundary conditions

LAMMPS LAMMPS General Discussion
1

Dear lammps users.
Hi .
I would like to ask, I am studying BaSrTiO3, the potential function used is Buckingham potential, when studying BaSrTiO3 phase transition the periodic boundary condition is used, the Kspace_style for solving Coulomb interaction is ewald, but when doing BaSrTiO3 deformation the non-periodic boundary condition is used, running The Kspace_style ewald is not applicable to the non-periodic boundary condition, so what is the Kspace_style for solving Coulomb interaction when doing BaSrTiO3 deformation?

Long
2021.09.16

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Most people do deformations with fix deform under periodic boundary conditions.

The only options for having long-range coulomb without periodic boundaries is to use the msm or the scafacos kspace styles with the suitable options and adjustments to the input. Details on those are in the manual.

If neither is feasible for you, the next best option is to use an approximation like a coul/wolf or coul/dsf pair style.

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Mr. Professor, thank you for your reply and help!