So Takamoto
LAMMPS implementation of the interatomic potential for Si oxidation simulation.
For potential detail, please see http://dx.doi.org/10.1063/1.4965863
The pair_style tersoff/k, the fix qeq/tersoff/k are included
in the LAMMPS distribution as the USER-TERSOFF-K package.
To compile:
cp -r 'USER-TERSOFF-K' 'lammps/src'
cd 'lammps/src'
make yes-USER-TERSOFF-K
make 'machine'
The usage of pair_style and pair_coeff is same to the original tersoff potential.
The usage of fix qeq/tersoff/k is almost same to the fix qeq/reax command.
However, the 2nd and 3rd arguments (cutlo and cuthi) are not used.
We have tested this package in LAMMPS 16-Feb-16 version.
It may not work in some environments/versions.
Please understand that we cannot answer questions.