Tersoff potential

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1

Hi steve,

I have tied to model three element C, O, Si in a tersoff potential. I could not make this work as follows:

mass 1 28.09 /Si
mass 2 16.00 /O
mass 3 12.00 /C

pair_style tersoff
pair_coeff * * SiOC.tersoff Si O C
ERROR: Illegal Tersoff parameter

Could you help me to fix this issue? All examples in the manual is for binary, what happens for the Ternary one like what I’m modeling now.

Thanks so much.

Ajing

2

Hi steve,

I have tied to model three element C, O, Si in a tersoff potential. I could not make this work as follows:

mass 1 28.09 /Si
mass 2 16.00 /O
mass 3 12.00 /C

pair_style tersoff
pair_coeff * * SiOC.tersoff Si O C
ERROR: Illegal Tersoff parameter

Could you help me to fix this issue? All examples in the manual is for binary, what happens for the Ternary one like what I’m modeling now.

this has nothing to do with it.
the parameters in your SiOC.tersoff file didn’t
pass the sanity check that the potential file
reader code applies after reading them in.

since there is no SiOC.tersoff file in the LAMMPS
distribution, i would assume that you wrote/modified
it yourself. i suggest you double check it.

axel.