Send me the papers and I'll take a look. It is possible that they can be
handled within the current LAMMPS functional form, which is already quite a
bit more general than Tersoff's 1988 and 1989 potentials. However, even if
this is true, you may find it convenient to write a derived class as Steve
suggested. The key thing in the end is to make sure that everything is
correct, by providing an example that reproduces known energies and forces.
Aidan
Hi Aidan,
Here are the papers attached. For your ready reference, a separate file is attached for observing the key differences.
Regards,
Saurav Goel
tersoff 1988.pdf (2.5 MB)
Tersoff 1989.pdf (517 KB)
tersoff 1990.pdf (741 KB)
tersoff 1994.pdf (765 KB)
tersoff variants.pdf (75.5 KB)
Thanks. So it looks like all the papers use the same functional form, the
one we call Tersoff_2, but just with some different parameter values. If you
could convert them from Tersoff_2 style to Tersoff_1, as described on the
LAMMPs pair_tersoff doc page, that would be very useful. Note also that the
value for d on the C C C line was misprinted in the original Tersoff_2
paper and corrected in an erratum:
# J. Tersoff, PRB, 39, 5566 (1989) + errata (PRB 41, 3248)
I mentioned this fact in the SiCGe.tersoff file, but I have now added it to
SiC.tersoff and doc file too.
Aidan