[lammps-users] ReaxFF Simulation Si: Energy Conservation Problem

Hi Aidan,

You should first build a truly periodic crystal (with fewer atoms), as there are less things >that can go wrong. ...Clearly the free surface is having an effect.Try eliminating it and see >what happens.

Yes, I re-did the simulations using fewer atoms (256 atoms) 4x2x4 units cells applying PBC. The system is fine at 0K, but explodes if the atoms are perturbed.

I want to study interactions at Si surfaces, so I need to look at a slab of sufficient size without at least one open surface (without PBC). Please have a look. I appreciate your time and any advice you might have.

Nicholas J. Lee