element(s): ['Mg', 'Sn'] AFLOW prototype label: A2B_hP6_194_ac_d Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0975', '1.2289946'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Sn'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.75 ]] spacegroup = 194 cell = [[5.0975, 0, 0], [-2.54875, 4.4145644957912, 0], [0, 0, 6.2648]] ========================================= Step Time Energy fmax BFGS: 0 15:37:43 -9.960802 2.708439 BFGS: 1 15:37:43 -10.244333 2.781290 BFGS: 2 15:37:43 -10.615889 2.868807 BFGS: 3 15:37:44 -10.992468 2.952956 BFGS: 4 15:37:44 -11.372735 3.032330 BFGS: 5 15:37:44 -11.756054 3.105344 BFGS: 6 15:37:44 -12.139785 3.169931 BFGS: 7 15:37:44 -12.521979 3.223771 BFGS: 8 15:37:44 -12.900460 3.264904 BFGS: 9 15:37:44 -13.274208 3.296734 BFGS: 10 15:37:44 -13.641205 3.302855 BFGS: 11 15:37:44 -13.998940 3.283134 BFGS: 12 15:37:44 -14.343928 3.243703 BFGS: 13 15:37:44 -14.673373 3.165056 BFGS: 14 15:37:44 -14.983428 3.048809 BFGS: 15 15:37:45 -15.270023 2.879791 BFGS: 16 15:37:45 -15.529478 2.648036 BFGS: 17 15:37:45 -15.757127 2.344384 BFGS: 18 15:37:45 -15.947031 1.957781 BFGS: 19 15:37:45 -16.093324 1.473166 BFGS: 20 15:37:45 -16.189346 0.873128 BFGS: 21 15:37:45 -16.227692 0.136020 BFGS: 22 15:37:45 -16.228132 0.034822 BFGS: 23 15:37:45 -16.228173 0.028364 BFGS: 24 15:37:45 -16.228245 0.000100 BFGS: 25 15:37:45 -16.228245 0.000003 BFGS: 26 15:37:45 -16.228245 0.000000 Minimization converged after 26 steps. Maximum force component: 7.620556660463162e-31 eV/Angstrom Maximum stress component: 2.52875825952656e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Sn', 'Sn'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 1.74715689e-52 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 7.50000000e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01]] cellpar = Cell([[4.416092902724278, -6.0918000538853884e-18, 2.8335253070941697e-37], [-2.208046451362139, 3.8244486392313886, -1.1525416115544762e-37], [2.6264467070041422e-36, 3.906853187261154e-36, 5.171727447394969]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.12987149e-31 -3.92833075e-32 -8.49952832e-32] [-3.08451103e-31 3.14266460e-32 8.49952832e-32] [ 7.62055666e-31 -3.14266460e-31 4.67250704e-68] [-3.44739468e-31 9.42799380e-32 -2.14683789e-68]] stress = [ 2.52875826e-10 2.52875826e-10 -3.31933799e-11 -1.66182286e-33 -1.24718813e-46 4.36882505e-26] energy per atom = -2.704707570928177 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0