I’m trying to simulate the SiC structure. I created the initial positions using the known lattice constants of the SiC lattice, but when I run it using meam I get NaN on the pressure and the program exits with an error. I ran the example in lammps with data.meam and it seemed to work correctly. I’m attaching the data file the I used.
Any suggestions are appreciated.
data.SiC (13.6 KB)