I am currently trying to study the Bismuth system using MEAM potential. This can be found in the paper at the doi link:
When looking into the meam file format, it has sc for the lattice type which is simple cubic and is apparently not supported in LAMMPS. I tried changing to rock salt using ‘b1’ as it also only has 6 neighbors, but lammps says it is an unrecognizable lattice type as well. I tried other lattice types but could not reproduce good results for the base bismuth structure doing this.
Also, I would like to analyze a large bismuth cell, so i took a simple cubic cell and deformed using lammps fix/deform option. When I tried to do a large cell with more than 2 atoms, it required a large change in neigh_modify one, but when I did, the error changed to Neighbor page size must be >= 10x the one atom setting. I am not sure how to adjust this, but I feel as though something is wrong here. It could be that the deformation is too large as the angles between axes are 57.4 degrees which I know may cause an issue for LAMMPS and the number of ghost atoms increased dramatically?
The current lammps version that I am using is LAMMPS (3 Mar 2020).
Thank you for reading.