Please help me to convert potential from gulp to lammps

Hello, LAMMPS users,

I’d like to use the potential of Bi2Te3 developed by GULP in the following literature to LAMMPS.

Qiu, B. and X. Ruan(2009). “Molecular dynamics simulations of lattice thermal conductivity of bismuth telluride using two-body interatomic potentials.” Physical Review B 80(16): 165203.

It’s a kind of two-body potential which is composed by a short-range interactioin and a Coulombic term, as:
phi(rij) = phi_s(rij) + qi qj/rij.
so I think pair_style hybrid/overlay should be capable to discribe such potential model.

First, the morse models in GULP and LAMMPS are the same, so it’s quite easy to define them in LAMMPS.

The following are the parameters for MORSE potential:

Hello, LAMMPS users,


Then I tried to calculate elastic constants of Bi2Te3 by modifying the
template input scripts in lammps examples, but I couldn't obtain similar
results as the literature.
So I wonder if I have mistaken some settings in my definition of interatomic

so what is your "units" setting? it is not show and there is no
"in-your-face-obvious" issue visible.

Hope your experience can help me to solve the problem. Any suggestions are
most welcome.

there is not much that can be done, since your problem is not really a
"lammps problem" but more of a "your science problem".
perhaps you should first try some simpler to compute properties to
compare to than elastic constants to validate the potential input.

also, you didn't say if the result was way off or just a little bit.


p.s.: if you want somebody to spend some more serious time on this,
perhaps you need to offer something more compelling than the gratitude
of a fellow lammps user?