I wanted to download the eam alloy file from NIST webpage to work on pure Ga simulation. I reached the following webpage:
Right now, no matter which one I was asked to click on the link to install KIM. I am wondering which link I should click in order to download the forcefield file I need instead of installing and download KIM files. Also, I need the pair coefficient file in EAM forcefield, I do not want to switch to KIM if possible. Thank you!
@lqz0332
Since nobody bothered to reply some general recommendations:
your request is rather off-topic for LAMMPS because it is not about LAMMPS itself.
forget about the KIM LJ parameters, they were created more as a demo for OpenKIM than for doing serious science with it. In general, an LJ parameter set is unable to capture many important properties of metals (EAM is not ideal either, but much improved).
the elemental potential that is referenced on the NIST page is usable in principle, but it doesn’t come with a suitable file for a reason: the authors use a different functional form for their density dependent tabulation. So you would have to either approximate it into one of the representations that are supported by LAMMPS and create your own potential file or implement a new EAM variant into LAMMPS
the best bet you have without creating a new potential file is to pick one of the MEAM potential parameter sets and then run tests with LAMMPS if the Ga-Ga parameters match your requirements. If you have a sufficiently recent version of LAMMPS, you should have support for 2NN MEAM potentials included. I would expect that the MEAM parameters might result in even better conformance with experiment that the EAM potential has. Only the calculation will be much slower since MEAM is a more complex potential function.