[lammps-users] wrong GNR strain-stress computation with AIREBO

Thanks, professor. But I also used smaller pulling rate and the resluts are the same. I knew from paper that in such case one should increase the cutoff to 2.0. When I look into the CH.airebo file, I found the rcmin_CC=1.7, rcmax_CC=2.0 and rcmaxp_CC=2.0. I'm not sure whether I should change these parameters or not, therefore I just left them unchanged. Some papers also suggest the atoms at the end of the graphene sheet should be constrained and in my case they are free as the others. Shall I fix them?
Thanks for your reply.

Sincerely yours
shelleny
Maybe you are pulling too fast. Failure is
a function of strain rate and other equilibration
params.

Steve

2011/1/10 <[email protected]>:

I don't know. Those params are defined in the potential, so you can
read the papers about AIREBO and decide if changing them makes
sense.

Steve