10.21401/3E26B4FB
Ryan S. Elliott and Mingjian Wen
EAM Model Driver for tabulated potentials with cubic natural spline interpolation v000
OpenKIM
2019
Software
OpenKIM
Model
MO_701072392136_000
OpenKIM
2019
MO_701072392136_000
InProgress__MO_701072392136_000
https://openkim.org/cite/MO_701072392136_000
Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis-Sinclair setfl' table files for EAM and Finnis Sinclair potentials (the type of table file is detected automatically). Written in C++, the driver is designed to mimic the behavior of LAMMPS's eam, eam/alloy, and eam/fs pair_styles, except that (1) it uses cubic natural splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation provided here will simply return an error message and exit.