[lammps-users] Potential Energy Problem with EAM and MEAM

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1

Dear LAMMPS users,

       We formed various Cu and Ag thin films and nanowires. We then performed a static relaxation with using both EAM and MEAM potentials. We used also typical minimized command for our model systems. But the change of total potential energy between relaxed and unrelaxed systems were unexpected. Also, the change was not comparable for EAM and MEAM potentials for the same metal. No considerable differences happened by modifying tolerance and iteration numbers according to our systems.

So, I am wondering if someone already find the same kind of problem with thin film and nanowires using EAM and MEAM potentials or maybe we have overlooked something that is very fundamental.

With many thanks,

Mine KONUK

2

Did the minimizer in the 2 cases (EAM, MEAM) converge
to a result where the energy was a minimum and forces were
small? If so, then I would guess this is just something
fundamental to the geometry of the wires and the potentials.
I don't know that EAM and MEAM should give the same
answer, even for fcc metals.

Steve