New parameters of Brenner/REBO for CNT/graphene

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1

Hi All,

I am tring to use the new Brenner/REBO parameters from Lindsay (Lindsay, PHYSICAL REVIEW B 81, 205441 2010) paper to calculate the thermal conductivity of CNT, but the energy of the system is not conserved with the new parameters while everything works well with the original parameters. I already tested several time steps of 1fs, 0.5fs and 0.25fs and I think the time step should not be the problem.

Does anyone have the same problem as me?

Thanks!

Lin

Mechanical Engineering Dept
Carnegie Mellon University
Pittsburgh, Pa, 15213
2

So you replaced the entire potentials/CH.airebo file with a new
file encoding all these parameters? How are you sure that
you did that correctly? If you didn't all kinds of things could be wrong.

Steve