Modified Stillinger-Weber Potential for Si-O by Watanabe et al (1999)

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Dear LAMMPS Users,

I am trying to prepare an interatomic potential file based on the paper by Watanabe (1999) which is a modified SW potential. Here are the parameters in that specific paper.

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Attached you can find the file I have prepared to write the potential. I have the following questions about writing this potential for my simulations.

  1. In the reference table, I have gamma_Si_Si = 1.93973 and gamma_Si_O = 0.25 both for Si_Si_O and the same situation with the parameter “a”. Do I need to use any approximation/calculation to find this parameter? I read the documentation on the LAMMPS website but could not solve this problem as I keep getting illegal parameter errors.

  2. Any recommendation for the sigma and epsilon values?

  3. Do I have to put zero for those parameters not mentioned in the reference table?

Best,
Sina

SiO.sw (2.37 KB)