[lammps-users] SiC Tersoff atom type syntax


I understand that Tersoff published several different silicon potentials, and that they are refered to using atom types Si(B), Si(C) and Si(D) in LAMMPS. I want to run a simulation that has 5 carbon atom types and one Si(D) atom type.
I am using the potential file SiC.tersoff.

I am using the line below in my script.

pair_coeff * * SiCGe.tersoff C C C C C Si(D)

This line gives me an error that says the "Potential file is missing an entry" when I run. Am I using the correct syntax?

Thanks in advance for your help.

Nicholas J. Lee

That error is b/c the SiC.tersoff file doesn't have an
entry for Si(D). It just has Si. You say LAMMPS knows
about B,C,D. Why do you think that is the case?

I suggest you read the paper, look
in the file, and figure out which params are in the file.
To do multiple kinds of Si, you would have to edit the file and add/change
entries. The doc page discusses its format in great detail.
Maybe Aidan can comment further.