[lammps-users] MEAM: is ialloy implemented in lammps?


i’ve generated a meam potential and have tested it with dynamo. I’d like to use
the same potential with lammps.

As a previous step, i’ve checked whether i obtain the same formation energies
using this meam potential in both dynamo and lammps. (In what follows, the dynamo
formation energies are taken as the correct ones.) When comparing dynamo
and lammps formation energies, i found that a discrepancy exists for an alloy structure.

The discrepancy is due to a variable called ialloy, which averages the t’s in the meam

In the dynamo calculations referred to above, i set ialloy=1. On the other hand, if i
set ialloy=0, then dynamo and lammps give the same formation energies.

Then, it looks like the problem could be solved if i could set ialloy=1 in lammps.
Unfortunately, it seems that in lammps there’s not an ialloy variable for the meam
potential. Is this true?


The original DYNAMO doesn't implement MEAM, only EAM,
so I don't know what version you are using, or anything
about its MEAM implementation. You can ask Greg Wagner
who did much of the MEAM implementation in LAMMPS.

His email is gjwagne at sandia.gov