element(s): ['Mg', 'Nd'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9016'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Nd'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[8.9016, 0, 0], [0, 8.9016, 0], [0, 0, 8.9016]] ========================================= Step Time Energy fmax BFGS: 0 17:17:05 -48.773744 1.403297 BFGS: 1 17:17:06 -48.857559 1.383906 BFGS: 2 17:17:07 -49.061409 1.333644 BFGS: 3 17:17:08 -49.257512 1.280585 BFGS: 4 17:17:08 -49.445440 1.224620 BFGS: 5 17:17:09 -49.624747 1.165631 BFGS: 6 17:17:10 -49.794972 1.103500 BFGS: 7 17:17:10 -49.955907 1.042143 BFGS: 8 17:17:11 -50.107117 0.973410 BFGS: 9 17:17:12 -50.247753 0.901148 BFGS: 10 17:17:12 -50.377578 0.828509 BFGS: 11 17:17:13 -50.495926 0.748817 BFGS: 12 17:17:13 -50.602025 0.665165 BFGS: 13 17:17:14 -50.695270 0.577397 BFGS: 14 17:17:15 -50.775030 0.485351 BFGS: 15 17:17:15 -50.840653 0.388861 BFGS: 16 17:17:16 -50.891458 0.287752 BFGS: 17 17:17:17 -50.926738 0.181844 BFGS: 18 17:17:17 -50.945761 0.070949 BFGS: 19 17:17:18 -50.949069 0.002066 BFGS: 20 17:17:19 -50.949072 0.000048 BFGS: 21 17:17:20 -50.949072 0.000000 BFGS: 22 17:17:21 -50.949072 0.000000 Minimization converged after 22 steps. Maximum force component: 4.928041986504041e-31 eV/Angstrom Maximum stress component: 6.322770744710441e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Nd', 'Nd', 'Nd', 'Nd', 'Nd', 'Nd', 'Nd', 'Nd'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.37538196e-33 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[8.567362809794417, 2.886062085903386e-34, -2.8883052296409676e-34], [9.297299563605591e-33, 8.567362809794417, -9.45528486395678e-19], [2.3253412372289642e-34, -9.455284863956772e-19, 8.567362809794417]]) forces = [[-2.75002343e-33 9.90008435e-33 6.60005623e-33] [-1.48501265e-32 3.74003186e-32 4.29691161e-33] [ 3.30002812e-33 -1.65001406e-33 1.82102163e-52] [ 1.10000937e-32 -4.12503514e-34 -4.40003749e-33] [ 1.65001406e-32 -3.18658965e-32 -1.65001406e-33] [-6.80630799e-33 -5.46306488e-52 4.95004217e-33] [ 2.75002343e-33 2.20001874e-33 5.50004686e-34] [ 4.95004217e-33 3.30002812e-33 -2.20001874e-33] [ 1.10000937e-33 4.85379135e-32 4.40003749e-33] [-2.20001874e-33 -6.60005623e-33 -7.15006092e-33] [ 2.75002343e-33 -1.48501265e-32 -1.65001406e-33] [ 1.45579365e-32 -1.21001031e-32 -1.10000937e-33] [ 1.10000937e-33 1.65001406e-33 -1.17305687e-33] [ 3.16252694e-33 -6.87505857e-35 -5.50004686e-33] [-8.18131970e-33 -9.10510813e-52 8.25007029e-33] [-4.40003749e-33 3.30002812e-33 -1.65001406e-33] [ 3.52002999e-31 -2.99202549e-31 -2.99202549e-31] [-2.11201799e-31 -2.11201799e-31 8.80007498e-32] [ 2.81602399e-31 2.46402099e-31 -1.76001500e-31] [-3.52002999e-31 2.64002249e-31 8.80007498e-32] [ 4.40003749e-31 1.40801200e-31 2.46402099e-31] [ 7.04005998e-32 1.25401068e-31 -1.23201050e-31] [ 2.81602399e-31 -4.92804199e-31 2.46402099e-31] [-1.67201425e-31 1.05600900e-31 -2.47502109e-32]] stress = [-6.32277074e-15 -6.32277074e-15 -6.32277074e-15 4.95499228e-33 -4.47811121e-34 -2.36135717e-52] energy per atom = -2.1228779869118948 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0