Dear All,
I want to perform simulated annealing of SiC using Lammps using Tersoff potensial. and also, I want to set my cutoff distance for interatomic interaction to be 10 Angstrom. Can I do this? How to set the value of cutoff distance?
Thanks,
Rizal
The Tersoff potential file has the cutoffs in it. See the
tersoff doc page for details. So change them if you like.
However, I think that is a bad idea. The cutoffs
are set based on the SiC (or whatever material)
lattice constant to include certain interactions at
a certain distance. 3-body interactions at longer
distances make no sense, so far as I konw.
It's not like a LJ or
Coulomb potential that gets more accurate at a
greater distance.
Steve
Thank You Steve for your advance.
Once more question. Actually, I want to calculate the Pair Correlation Function of carbon atoms at the surface after 3 times annealing, perhaps finding graphene. I use the rdf function in LAMMPS to do this. In my result, I can’t find the graphene (the reference paper’s result can find graphene) and also for the simulated annealing at high temperature, it seems that my SiC configuration broken. What’s wrong with my simulation? (I attach my in file with this email).
Thanks,
Rizal
2010/12/16 Steve Plimpton <[email protected]>
in.hsic (1.82 KB)
Sorry - I can't debug people's simulation scripts.
If you think LAMMPS is doing something wrong,
then I look at it.
Steve