[lammps-users] Elastic Constants_lj_smooth_potential

Dear All

I am using lj smooth potential with 1.35 and 1.8 as the cut-off’s. To find the elastic constants, i am deforming a periodic triclinic box using displace_box command after relaxing it using box/relax to a initial stress free state and minimizing the cell. I am getting

C11 = 69.79645053
C12 = 41.83152608
C44 = C12
E = 38.44
Nu = 0.37474

If anybody has used this potential, please kindly let me know if i am getting the right numbers. I think that for lj/cut 1.5, the poisson’s ratio is around 0.3.