[lammps-users] About modeling using tersoff potential in complex system

I started fene lubricant modeling on diamond substrate. But some of the potentials I take as a pair_style table command, one is LJ 12-6.To simulate diamond substrate I took tersoff potential but I failed to simulate using FCC crystals. I used pair_style tersoff and then pair_oeff 4*6 c.tersoff C C C. I tried to read this file from c.tersoff file. But it shows illegal pair_coefficient args. Please I request how to use tersoff potential interacting FCC atoms. Please inform me.

Best regards

Sankar

I started fene lubricant modeling on diamond substrate. But some of the
potentials I take as a pair_style table command, one is LJ 12-6.To simulate
diamond substrate I took tersoff potential but I failed to simulate using
FCC crystals. I used pair_style tersoff and then pair_oeff 4*6 c.tersoff C
C C. I tried to read this file from c.tersoff file. But it shows illegal
pair_coefficient args. Please I request how to use tersoff potential
interacting FCC atoms. Please inform me.

it is near impossible to give any advice from the few
pieces of information that you provide. it looks as if
you need to use pair_style hybrid but are not using it,
but that is just a wild guess.

please post an example input script and people can comment on it.

axel.

The doc page for the tersoff command explains
you must use * * as the itype jtype args for pair tersoff.

If you wish to use some other potential along with tersoff
(e.g. for atom types 1,2,3), then you need to use pair_style hybrid.

Steve