Enter a species (e.g. Al, Fe): Ne Enter a hexagonal lattice type (e.g. hcp): hcp Enter a model name: LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_003 Enter hexagonal lattice constants 'a' and 'c' (m): 2.991162783598798e-10, 4.884645819535555e-10 Calculating isothermal bulk modulus Optimization terminated successfully. Current function value: -0.051598 Iterations: 71 Function evaluations: 179 Finished calculation C11 = 3.475151922135829 GPa C12 = 0.930063930854709 GPa B = 1.7784265946150821 GPa