Hi,
First of all, please address to the LAMMPS mailing list (cc’d) instead of to individuals, thanks.
More comments.
- The script is using metal units with LJ parameters in LJ units, which is incorrect.
- How can you be sure that the Si slab will be stable and will not lose atoms with
“pair_style lj/cut 3
pair_coeff * * 1.0 1.0” ? Same for Ar-Ar and Ar-Si interactions. - I suggest that you decide a pair_style and its parameters first in order to obtain any meaningful results, albeit a test.
- It is obvious that you are not able to obtain “the convex parabola trend on the book” with an inappropriate potential parameter set. Also 100 steps in MD is next to nothing.
- The whole system is not stable, so discussing the effect of Ar sputtering is almost meaningless.
Ray