Determining params of ZBL_cut and ZBL_expscale for tersoff/zbl

Continuing the discussion from How to modify BNC.tersoff to be properly used with pair_style tersoff/zbl?:
I have the same problem here. I am wondering how to determine the ZBL_cut and ZBL_expscale for tersoff/zbl potential file and how to verify the tersoff/zbl potential with the params (ZBL_cut and ZBL_expscale) added. Is there a general rule for this? Specially, some paper simply used 0.95 for ZBL_cut and the bigger atomic number for ZBL_expscale in two-element compound (such as 14 for SiC, or 33 for GaAs). Is this rule all right? I saw the GaN.tersoff.zbl file does not have the same rule, though. Thank you.

Not sure whether you are in the right place to ask about this. This is more a question for people that parameterize such potentials rather than for a forum about running and modifying the LAMMPS software. There are some hints and contact information as well as a citation in the comments section of the SiC.tersoff.zbl in the LAMMPS distribution. Reading that publication and contacting the respective people may be worth a try. Since this from over 10 years ago, though, you may have to get creative tracking down people. In the world of science, it is often the most mobile people (grad students and postdocs) that do a lot of the work. :frowning:

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