[lammps-users] Determination of the stable lattice constant of single crystal

Dear users,

could you please teach me how to determine the stable lattice constant, cohesive energy, elastic constants of the perfect single crystal, using the EAM potential in LAMMPS? Or related literatures.

Best regards,
Choljun

The lattice command will let you build lattices with different
lattice constants. Running NPT (fix npt) will let you equilibrate
to a new lattice constant. Compute pe/atom and stress/atom
will let you compute per-atom energy and stress from which
you can infer a cohesive energy and elastic moduli.

Steve