Why potential parameters for carbon in tersoff/zbl is different from original tersoff?

Hi, all

I found that in SiC.tersoff.zbl , for C C C, potential parameters are very diferent from original ones in “J. Tersoff, Phys Rev B, 39, 5566 (1989)”. And the result in simulating carbon nanotubes is no way similar. By using SiC.tersoff.zbl, I can not even get stable nanotubes in simulation while that’s possible using another set parameters. My problem is, can I replace those parameters in SiC.tersoff.zbl with original parameter set? And what should I do with the fermi-like function to make smooth connection about two of potentials.

Here is the original parameters in “J. Tersoff, Phys Rev B, 39, 5566 (1989)”

C C C 1 1 0 38049 4.384 -0.57058 0.72751 1.57E-07 2.2119 346.7 1.95 0.15 3.4879 1393.6



You do realize that tersoff and tersoff/zbl are 2 different potentials
in LAMMPS with different input files? The Tersoff doc page references
a 1988 Tersoff paper, not the 1989 one you list.

If you want to twiddle params in the files then you should read
the original paper and the LAMMPS Tersoff doc page and formulas
and see what the differences are.