element(s): ['Mg', 'Sn'] 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: ['8.3694'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Sn'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[8.3694, 0, 0], [0, 8.3694, 0], [0, 0, 8.3694]] ========================================= Step Time Energy fmax BFGS: 0 16:17:00 -38.086178 2.713134 BFGS: 1 16:17:00 -38.403476 2.739841 BFGS: 2 16:17:00 -38.816458 2.766592 BFGS: 3 16:17:01 -39.233458 2.793417 BFGS: 4 16:17:01 -39.654486 2.820309 BFGS: 5 16:17:01 -40.079553 2.847255 BFGS: 6 16:17:01 -40.508665 2.874247 BFGS: 7 16:17:01 -40.941829 2.901271 BFGS: 8 16:17:01 -41.379047 2.928316 BFGS: 9 16:17:01 -41.820324 2.955369 BFGS: 10 16:17:01 -42.265725 2.983675 BFGS: 11 16:17:01 -42.715305 3.010721 BFGS: 12 16:17:02 -43.168940 3.037733 BFGS: 13 16:17:02 -43.626623 3.064694 BFGS: 14 16:17:02 -44.088345 3.091588 BFGS: 15 16:17:02 -44.554095 3.118397 BFGS: 16 16:17:02 -45.023859 3.145103 BFGS: 17 16:17:02 -45.499207 3.187202 BFGS: 18 16:17:02 -45.979290 3.213878 BFGS: 19 16:17:02 -46.463362 3.240394 BFGS: 20 16:17:02 -46.951399 3.266727 BFGS: 21 16:17:02 -47.443370 3.292854 BFGS: 22 16:17:02 -47.939244 3.318749 BFGS: 23 16:17:02 -48.438982 3.344387 BFGS: 24 16:17:02 -48.942545 3.369740 BFGS: 25 16:17:02 -49.449888 3.394780 BFGS: 26 16:17:02 -49.960962 3.419476 BFGS: 27 16:17:02 -50.475713 3.443798 BFGS: 28 16:17:02 -50.994081 3.467711 BFGS: 29 16:17:02 -51.516269 3.493163 BFGS: 30 16:17:02 -52.041976 3.516186 BFGS: 31 16:17:02 -52.571099 3.538692 BFGS: 32 16:17:02 -53.103556 3.560641 BFGS: 33 16:17:02 -53.639261 3.581992 BFGS: 34 16:17:03 -54.178121 3.602702 BFGS: 35 16:17:03 -54.720037 3.622723 BFGS: 36 16:17:03 -55.264901 3.642008 BFGS: 37 16:17:03 -55.812600 3.660508 BFGS: 38 16:17:03 -56.363534 3.688042 BFGS: 39 16:17:03 -56.918021 3.704966 BFGS: 40 16:17:03 -57.474977 3.720941 BFGS: 41 16:17:03 -58.034253 3.735908 BFGS: 42 16:17:03 -58.595695 3.749802 BFGS: 43 16:17:03 -59.159389 3.773444 BFGS: 44 16:17:03 -59.726300 3.785169 BFGS: 45 16:17:03 -60.294876 3.795619 BFGS: 46 16:17:03 -60.864918 3.804716 BFGS: 47 16:17:03 -61.436219 3.812383 BFGS: 48 16:17:03 -62.008558 3.818537 BFGS: 49 16:17:03 -62.581700 3.823092 BFGS: 50 16:17:03 -63.155401 3.825957 BFGS: 51 16:17:03 -63.729398 3.827037 BFGS: 52 16:17:03 -64.303418 3.826234 BFGS: 53 16:17:03 -64.877169 3.823445 BFGS: 54 16:17:03 -65.450346 3.818562 BFGS: 55 16:17:03 -66.022627 3.811471 BFGS: 56 16:17:03 -66.593672 3.802055 BFGS: 57 16:17:03 -67.163121 3.790191 BFGS: 58 16:17:04 -67.730600 3.775749 BFGS: 59 16:17:04 -68.295710 3.758594 BFGS: 60 16:17:04 -68.858179 3.740002 BFGS: 61 16:17:04 -69.417494 3.717017 BFGS: 62 16:17:04 -69.973126 3.690878 BFGS: 63 16:17:04 -70.524591 3.661423 BFGS: 64 16:17:04 -71.071379 3.628486 BFGS: 65 16:17:04 -71.612954 3.591889 BFGS: 66 16:17:04 -72.148753 3.551449 BFGS: 67 16:17:04 -72.678187 3.506974 BFGS: 68 16:17:04 -73.201232 3.465348 BFGS: 69 16:17:04 -73.717114 3.412313 BFGS: 70 16:17:04 -74.224693 3.354616 BFGS: 71 16:17:04 -74.723254 3.292026 BFGS: 72 16:17:04 -75.212044 3.224306 BFGS: 73 16:17:04 -75.690310 3.151930 BFGS: 74 16:17:04 -76.157267 3.073198 BFGS: 75 16:17:04 -76.611974 2.988549 BFGS: 76 16:17:04 -77.053522 2.897697 BFGS: 77 16:17:04 -77.480958 2.800345 BFGS: 78 16:17:04 -77.893285 2.696180 BFGS: 79 16:17:04 -78.290168 2.593823 BFGS: 80 16:17:04 -78.670440 2.475194 BFGS: 81 16:17:05 -79.032334 2.348731 BFGS: 82 16:17:05 -79.374649 2.214061 BFGS: 83 16:17:05 -79.696123 2.070795 BFGS: 84 16:17:05 -79.995437 1.918523 BFGS: 85 16:17:05 -80.271241 1.758316 BFGS: 86 16:17:05 -80.522248 1.586766 BFGS: 87 16:17:05 -80.746754 1.404876 BFGS: 88 16:17:05 -80.943170 1.212159 BFGS: 89 16:17:05 -81.109835 1.008105 BFGS: 90 16:17:05 -81.245008 0.792184 BFGS: 91 16:17:05 -81.346869 0.563838 BFGS: 92 16:17:05 -81.413647 0.333693 BFGS: 93 16:17:05 -81.444768 0.078929 BFGS: 94 16:17:05 -81.446540 0.002860 BFGS: 95 16:17:05 -81.446543 0.000023 BFGS: 96 16:17:05 -81.446543 0.000000 Minimization converged after 96 steps. Maximum force component: 2.106655491307085e-30 eV/Angstrom Maximum stress component: 4.278076954345387e-10 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', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] 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 2.65305285e-17 0.00000000e+00] [0.00000000e+00 2.65305285e-17 5.00000000e-01] [9.50130907e-33 5.00000000e-01 5.93776627e-33] [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([[6.746534142390372, 3.474765226695417e-33, 3.88260709127276e-33], [4.329520694368859e-33, 6.746534142390372, -3.729511914398106e-17], [-3.338732711237653e-33, -3.729511914398106e-17, 6.746534142390372]]) forces = [[ 3.32629814e-31 2.21753210e-31 3.60348966e-31] [-5.54383024e-31 -1.15684145e-30 1.05332775e-30] [-1.10876605e-30 6.65259629e-31 3.32629814e-31] [ 2.77191512e-31 1.55227247e-30 2.21753210e-31] [ 4.57365995e-31 2.10665549e-30 -4.43506419e-31] [ 1.33051926e-30 2.35612785e-31 -1.30247720e-48] [ 1.10876605e-31 8.31574536e-31 -5.54383024e-32] [ 2.49472361e-31 -8.31574536e-32 1.66314907e-31] [ 1.21964265e-30 1.10876605e-31 -3.60348966e-31] [ 8.45434112e-31 2.77191512e-31 -2.21753210e-31] [-4.43506419e-31 6.09821326e-31 -1.10876605e-31] [-7.76136234e-31 2.21753210e-31 2.14823422e-31] [-1.94034058e-31 -3.32629814e-31 3.88068117e-31] [ 1.46911501e-30 1.38595756e-30 -6.79119204e-31] [ 7.20697931e-31 -1.61117566e-30 -1.77402568e-30] [ 3.32629814e-31 3.88068117e-31 2.21753210e-31] [-3.32629814e-31 1.66314907e-31 1.24736180e-31] [ 2.04567607e-64 3.18770239e-31 -1.76217503e-48] [-1.87104271e-31 -2.21753210e-31 2.07893634e-32] [-4.15787268e-32 1.66314907e-31 -5.54383024e-32] [-4.71225570e-31 -2.77191512e-31 1.66314907e-31] [ 1.66314907e-31 -1.66314907e-31 -5.54383024e-32] [-1.38595756e-31 -2.49472361e-31 5.54383024e-32] [-1.94034058e-31 -5.54383024e-32 -1.66314907e-31]] stress = [4.27807695e-10 4.27807695e-10 4.27807695e-10 2.25703157e-28 3.01519416e-60 4.60985658e-59] energy per atom = -3.3936059473575724 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0