[lammps-users] Question about "Pari_coff" command

Dear all, I would like to artificially use 4 types of Silicon atoms, they are actually the same , and I used different types just to distinguish them in different groups.

Can I use following potential setting commands:

pair_coeff * * Si.tersoff Si Si Si Si

or I just replace C in SiC.tersoff by Si and copy “Si Si Si” lines 7 times. Thus, SiC.tersoff file will include 8 lines of “Si Si Si” parameters.

Then I use following commands.

pair_coeff * * SiC.tersoff Si Si Si C

Thanks and happy new year.

If you have N types of atoms that are all Si, then you
just need to list the Si params in your Tersoff potential
once and use the pair coeff command as you list it.


Hi Steve, thanks for your reply.

Do you mean that, I just need to use “pair_coeff * * Si.tersoff Si Si Si Si”
and the Si.tersoff file which is already accompied with Lammps code.
I don’t need to change that existed Si.tersoff file.

yes, if your system is all Si, but has
4 atom types (for whatever reason), that
should work.