Parameter set for BKS potential.

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1

Dear LAMMPS users,

How can I set the parameters(Aij,Bij,Cij,Q) of BKS potential for Langasite(La3Ga5SiO14) by LAMMPS? Any kind of help will be appriciated.

Thanks in advance
Santunu

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Hi,

You must use the “pair_coeff I J args” feature, I,J = atom types, and “args = coefficients for one or more pairs of atom types” . Please read the lammps manual.

QUESTIONS : How many atomic interactions you must define for Langasite ? .
I was trying to use a classical potential por LiNbO3, and I had to define interactions between ions-core, a 3 body bond term, and shell model interaction (which its not yet implemented at lammps). There are other MD software that use the Shell model implementation e.g GROMAC or DL_POLY

At the end i decided it would be better to use “Ab-initio methods”, than trying to Hack
lammps to add the adequare functional interactions.

Hope this Help
Oscar G.