one question about tersoff potential

Hi, all,
For my simulation system, I could find out the parameters with the extended tersoff potential (Yasukawa, 1996). However, there is not extended tersoff potential in LAMMPS. Could I directly use the corresponding parameters for the tersoff potential with LAMMPS?


If its a different analytic form, they you would have
to code it up, probably as a derived class from Tersoff,
replacing a few methods. If its the same analytic
form but with different coeffs, then just edit a
tersoff potential file in the potentials dir.

Aidan may want to comment further.


Hi Justin,

We do not have Yasukawa potential in LAMMPS, but pair_style comb is
somewhat similar to Yasukawa.
Yasukawa potential has a charge-dependent Tersoff, quadratic self energy,
cutoff coulomb and QEq, and COMB differs in a fourth-order self energy and
a Wolf sum coulomb. If you are to implement Yasukawa, it would be handy
to start by modifying comb.