Hi Nadja,
Those MEAM shape factors in the Baskes paper aren’t part of the potential itself; rather, they provide a way to quickly calculate (through equations 10 and 11 in the paper) the total background electron density in those highly symmetric geometries. Thus, there’s no way to “implement” them; the MEAM potential in lammps should be identical to what’s in the Baskes paper (which always uses the fcc reference structure for Au).
I can’t say what’s going wrong in your simulation; I’d expect the (111) surface to have the lowest energy no matter what. One thing to check is the augt1 parameter – read the pair_meam documentation page closely to understand this. Maybe other users have insights.
Regards,
Greg
Greg Wagner
Manager, Thermal/Fluid Science and Engineering Department
Sandia National Laboratories
Tel: (925) 294-2180 Fax: (925) 294-3410
Email: gjwagne@…3…
Hi Nadja,
Those MEAM shape factors in the Baskes paper aren’t part of the potential itself; rather, they provide a way to quickly calculate (through equations 10 and 11 in the paper) the total background electron density in those highly symmetric geometries. Thus, there’s no way to “implement” them; the MEAM potential in lammps should be identical to what’s in the Baskes paper (which always uses the fcc reference structure for Au).
I can’t say what’s going wrong in your simulation; I’d expect the (111) surface to have the lowest energy no matter what. One thing to check is the augt1 parameter – read the pair_meam documentation page closely to understand this. Maybe other users have insights.
Regards,
Greg
Greg Wagner
Manager, Thermal/Fluid Science and Engineering Department
Sandia National Laboratories
Tel: (925) 294-2180 Fax: (925) 294-3410
Email: gjwagne@…3…