[lammps-users] Tersoff potential parameter

I think we've been thru this before on the mail list,
and I think the file is correct. But I'll let Aidan answer.



If you read the, errh, manual, you will find the following sentence that was
written especially for you:

"The parameters used only for two-body interactions (n, beta, lambda2, B,
lambda1, and A) in entries whose 2nd and 3rd element are different (e.g.
SiCSi) are not used for anything and can be set to 0.0 if desired."

I hope this helps clarify the issue.


p.s. In all fairness, you have a point. It would be less confusing if we
just set those values to zero in all our Tersoff files.

I set the unused twobody parameters to zero in four files:

potentials/ GaN.tersoff

SiC_Erhart-Albe.tersoff was already properly zeroed. The trajectories from short runs using the examples/meam SiC script, substituting appropriate pair_style, pair_coeff commands, are perfectly unaffected. These changes will appear in the next release.