fix GCMC with EAM potential

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1

Hi All,

Recently I am trying to apply fix GCMC with EAM potential. As you mentioned, “EAM potentials for metals only include the pair potential portion of the EAM interaction, not the embedding term.”

Why the embedding term does not include currently? For the sake of implement of parallel computing? Or any other reason? Meanwhile, if the embedding term was not included, does the simulation result make sense as you expected?

Best,

Changjian

2

B/c it’s a many body term. No many-body potentials
in LAMMPS can compute the pairwise interaction
between I,J as needed by fix GCMC, when it adds
a single atom I and wants to know the energy delta
with nearby J atoms.

E.g. you can’t use fix GCMC with Tersoff or REBO
or MEAM or ReaxFF either.

Steve