[lammps-users] AIREBO problem for diamond like material simulation during carbon atom deposition

Hi Huck,

I have observed some problems similar you relates with AI-REBO potential. In my case in a diamond sample when i am doing a sample annealing (high temperature) suddenly temperature blows up. Not only happens in this case but also when I introduce hydrogen to try a diffusion simulation throught the bulk. I have seen it in several cases more as with carbon interstitials in the bulk.

I think it could be some special atoms configuration that may result in spline fail and i am analisys for a bit this posibility. Perhaps the problem is the potential is not paramtetrized for some special non-equilibrium configuration. anyway i am checking the splines and atom configuration when sample explotes. If you have any idea please report it.


Diego Delgado