[lammps-users] The errors of the total energy per atom

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1

Hi everyone, I run into a problem recently, i.e. how to estimate the errors of the total energy per atom for a given potential? A case is the copper EAM potential, when I calculate the potential energy of a crystalline, I am not sure the accuracy is 0.1eV, 0.01eV or 0.001eV. Of the most important parameter I think is cut-off distance. Would you kind to give me some suggestions related on this issue if possible?

Thanks

2

EAM is parameterized with a specific cutoff. You can't vary it
willy-nilly. So you are getting energies that are exact for
the model. The kind of question that makes sense for EAM
is how accurately it reproduces some expt measures, like
melting point, or defect energies.

Steve

2010/3/9 Jervis Chu <[email protected]...>: