Script to automatically compute Tersoff "cross-terms"

Hello everyone,

I wrote a script to help you if you’re doing a LAMMPS simulation with the Tersoff potential.

So, you have the parameters for the individual elements in your simulation but need to specify the “cross terms”, e.g., Si-C-Si, C-C-Si, etc. using the “mixing rules” that Dr. Tersoff published in the late 80’s.

My script does this automatically for you. Just specify the individual parameters and you will get all those cross terms.
I provide 2 example files so you can see the required input format. The script also requires the “argparse” and “numpy” python modules.

The output of the program is all the Tersoff mixing parameters you need for your simulation all in the Tersoff_2 LAMMPS format
(so you can just use the output as is in your LAMMPS simulation).

I have checked it against a couple of papers. Please let me know of any bugs.
I hope this is useful to somebody. It was to me at least.

Jesper Kristensen (4.63 KB)

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