Discrepancy in Prefactor Calculations using LAMMPS and Our MD Code

Ying,

Thanks. It seems that the method from the link is the quasi-harmonic method I mentioned. It is static calculation at zero temperature. In this case, analytical and spline versions may have some differences. See this paper:

Interpolation effects in tabulated interatomic potentials

https://doi.org/10.1088/0965-0393/23/7/074008

Bruce