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

Hi Aidan,

Thanks, for your reply.

I don't see anything specific. I suggest you run a true periodic crystal and compare with known results.

The Si atoms are generated on a periodic crystal, a diamond lattice with a lattice constant of 5.43 angstroms. I have compared results of ReaxFF with Tersoff's potential for Si. You can have a look at the video at the link below:


Both systems are simply allowed to relax (no forces are applied). The Si block approaches equilibrium in the simulation that uses Tersoff. However, in the ReaxFF simulation, temperature rises from ~0K to 31,000+ K in 200fs. My script is attached to this email.

What do you think the problem may be?

Thanks again,

Nicholas J. Lee

in.script.txt (1011 Bytes)