Ar bcc LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_003 4.200627766549588 Optimization terminated successfully. Current function value: -0.165437 Iterations: 71 Function evaluations: 182 C11 = 2.538683 +/- 0.007336 GPa C12 = 3.099605 +/- 0.005187 GPa C44 = 3.103023 +/- 0.001834 GPa B = 2.912631 +/- 0.004235 GPa