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:
http://www.youtube.com/watch?v=crBaognkvF4
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)