element(s): ['H', 'Mg'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7288'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Mg'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.7288, 0, 0], [0, 4.7288, 0], [0, 0, 4.7288]] ========================================= Step Time Energy fmax BFGS: 0 17:07:06 -13.168496 1.788838 BFGS: 1 17:07:06 -13.306235 1.804443 BFGS: 2 17:07:07 -13.581034 1.847561 BFGS: 3 17:07:08 -13.860458 1.878047 BFGS: 4 17:07:08 -14.144430 1.908183 BFGS: 5 17:07:09 -14.432891 1.937872 BFGS: 6 17:07:10 -14.725764 1.967004 BFGS: 7 17:07:10 -15.022958 1.995460 BFGS: 8 17:07:11 -15.324361 2.023109 BFGS: 9 17:07:12 -15.629843 2.049808 BFGS: 10 17:07:12 -15.939248 2.075399 BFGS: 11 17:07:13 -16.252399 2.099710 BFGS: 12 17:07:13 -16.569088 2.122552 BFGS: 13 17:07:14 -16.889140 2.144375 BFGS: 14 17:07:14 -17.212267 2.163660 BFGS: 15 17:07:15 -17.538130 2.180797 BFGS: 16 17:07:16 -17.866386 2.195517 BFGS: 17 17:07:16 -18.198868 2.226697 BFGS: 18 17:07:17 -18.533631 2.236283 BFGS: 19 17:07:18 -18.869585 2.242507 BFGS: 20 17:07:19 -19.206196 2.244988 BFGS: 21 17:07:19 -19.542873 2.243308 BFGS: 22 17:07:19 -19.878958 2.237013 BFGS: 23 17:07:20 -20.213722 2.225608 BFGS: 24 17:07:21 -20.546460 2.209251 BFGS: 25 17:07:21 -20.876184 2.185979 BFGS: 26 17:07:22 -21.201910 2.155825 BFGS: 27 17:07:23 -21.522553 2.118090 BFGS: 28 17:07:23 -21.836920 2.072012 BFGS: 29 17:07:24 -22.143698 2.016758 BFGS: 30 17:07:25 -22.441443 1.951423 BFGS: 31 17:07:26 -22.731277 1.896762 BFGS: 32 17:07:26 -23.009364 1.808954 BFGS: 33 17:07:27 -23.273377 1.708581 BFGS: 34 17:07:28 -23.521182 1.592942 BFGS: 35 17:07:29 -23.750462 1.461345 BFGS: 36 17:07:29 -23.958712 1.312273 BFGS: 37 17:07:30 -24.143188 1.144072 BFGS: 38 17:07:31 -24.300887 0.954936 BFGS: 39 17:07:32 -24.428524 0.742899 BFGS: 40 17:07:32 -24.522504 0.505814 BFGS: 41 17:07:33 -24.579087 0.243594 BFGS: 42 17:07:34 -24.594366 0.028786 BFGS: 43 17:07:35 -24.594568 0.001286 BFGS: 44 17:07:36 -24.594568 0.000006 BFGS: 45 17:07:36 -24.594568 0.000000 Minimization converged after 45 steps. Maximum force component: 1.3322807032124418e-30 eV/Angstrom Maximum stress component: 2.354244709116457e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.69159816e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.914143857021803, 1.1533758359183758e-33, 4.729686992969976e-33], [4.569940610972978e-32, 3.914143857021803, -3.1594996786756965e-17], [4.2644577649166876e-32, -3.159499678675698e-17, 3.914143857021803]]) forces = [[-3.21636986e-31 4.98537328e-31 1.22774868e-30] [ 6.78453017e-31 -1.33228070e-30 -5.76182507e-31] [-6.68904419e-31 6.11110274e-31 8.04092465e-32] [ 3.53800685e-31 -8.72440325e-31 -2.41227740e-31] [-8.04092465e-32 9.48829109e-31 -1.12572945e-31] [ 2.83442594e-31 -5.08588484e-31 1.60818493e-32] [ 7.39765068e-31 -7.15642294e-31 6.18146083e-31] [-1.90971960e-31 7.23683219e-31 -3.32441979e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.35424471e-10 -2.35424471e-10 -2.35424471e-10 3.78966331e-26 1.07271815e-33 -9.23371850e-50] energy per atom = -2.049547347432815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0