Using a reax/c and zbl for hybrid overlay..... mixing?

@mkanski ok this was what I had been trying. I agree this is less than ideal, as I want the binding energies to be accurate (key for emission energy as you already know).

However, I may have found a work around or slight fix. I noticed that during impacts I reduce my timestep by 5-10x the typical reax time step. As such, I thought perhaps it is just doing charge equilibration too often (every 1 time step in my case).

When I switched to every 10 time steps I got a much cleaner behavior, without a major spike and no huge emission energies. In this case I am equilibrating charges every 0.5-1 fs, as would be if I had a timestep of 0.5 fs. Would this make sense as to why a large spike was being seen?

Why not dump the charges during a simulation segment run either way, and see what difference it’s making?

AFAIK, ReaxFF was designed with charge equilibration at every step by default. I haven’t tried to change its frequency, so I can’t really comment on that.