[lammps-users] Mixing rules in lammps

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1

Dear Lammps Users,
If I use the pair_coeff command to specify the pairwise coefficients of atoms i and j (i≠j) based on geometric mixing rules. At the same time, pair_modify mix arithmetic is used. Then which one works on atoms i,j ?

Thank you for your time,

Jilong Xu
2

As stated in the manual, mixing rules are applied only for pair styles that support it and only for pairs of atom types for which no explicit setting was made. For hybrid pair styles there are additional restrictions.

3

Thank you very much! I didn’t notice it before.

4

Thank you very much! I didn’t notice it before.

nothing gets added to LAMMPS without the corresponding documentation. that is why there are 2500+ pages of it (when you create a PDF). :wink:
also, it is easy to confirm what the actually used values are when you output them with the write_coeffs command.