Enter a species (e.g. Al, Fe): Ne Enter a hexagonal lattice type (e.g. hcp): hcp Enter a model name: LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_003 Enter hexagonal lattice constants 'a' and 'c' (m): 3.000706482330605e-10, 4.902764088505356e-10 Calculating isothermal bulk modulus Optimization terminated successfully. Current function value: -0.047781 Iterations: 71 Function evaluations: 188 Finished calculation C11 = 3.306575968899834 GPa C12 = 0.8831932525670553 GPa B = 1.6909874913446483 GPa