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 15:53:38 -38.086178 2.713134 BFGS: 1 15:53:38 -38.403476 2.739841 BFGS: 2 15:53:39 -38.816458 2.766592 BFGS: 3 15:53:39 -39.233458 2.793417 BFGS: 4 15:53:39 -39.654486 2.820309 BFGS: 5 15:53:40 -40.079553 2.847255 BFGS: 6 15:53:40 -40.508665 2.874247 BFGS: 7 15:53:40 -40.941829 2.901271 BFGS: 8 15:53:40 -41.379047 2.928316 BFGS: 9 15:53:40 -41.820324 2.955369 BFGS: 10 15:53:40 -42.265725 2.983675 BFGS: 11 15:53:40 -42.715305 3.010721 BFGS: 12 15:53:41 -43.168940 3.037733 BFGS: 13 15:53:41 -43.626623 3.064694 BFGS: 14 15:53:41 -44.088345 3.091588 BFGS: 15 15:53:41 -44.554095 3.118397 BFGS: 16 15:53:41 -45.023859 3.145103 BFGS: 17 15:53:41 -45.499207 3.187202 BFGS: 18 15:53:41 -45.979290 3.213878 BFGS: 19 15:53:41 -46.463362 3.240394 BFGS: 20 15:53:42 -46.951399 3.266727 BFGS: 21 15:53:42 -47.443370 3.292854 BFGS: 22 15:53:42 -47.939244 3.318749 BFGS: 23 15:53:42 -48.438982 3.344387 BFGS: 24 15:53:43 -48.942545 3.369740 BFGS: 25 15:53:43 -49.449888 3.394780 BFGS: 26 15:53:43 -49.960962 3.419476 BFGS: 27 15:53:43 -50.475713 3.443798 BFGS: 28 15:53:44 -50.994081 3.467711 BFGS: 29 15:53:44 -51.516269 3.493163 BFGS: 30 15:53:44 -52.041976 3.516186 BFGS: 31 15:53:44 -52.571099 3.538692 BFGS: 32 15:53:44 -53.103556 3.560641 BFGS: 33 15:53:45 -53.639261 3.581992 BFGS: 34 15:53:45 -54.178121 3.602702 BFGS: 35 15:53:45 -54.720037 3.622723 BFGS: 36 15:53:45 -55.264901 3.642008 BFGS: 37 15:53:45 -55.812600 3.660508 BFGS: 38 15:53:45 -56.363534 3.688042 BFGS: 39 15:53:46 -56.918021 3.704966 BFGS: 40 15:53:46 -57.474977 3.720941 BFGS: 41 15:53:46 -58.034253 3.735908 BFGS: 42 15:53:46 -58.595695 3.749802 BFGS: 43 15:53:46 -59.159389 3.773444 BFGS: 44 15:53:47 -59.726300 3.785169 BFGS: 45 15:53:47 -60.294876 3.795619 BFGS: 46 15:53:47 -60.864918 3.804716 BFGS: 47 15:53:47 -61.436219 3.812383 BFGS: 48 15:53:47 -62.008558 3.818537 BFGS: 49 15:53:47 -62.581700 3.823092 BFGS: 50 15:53:47 -63.155401 3.825957 BFGS: 51 15:53:47 -63.729398 3.827037 BFGS: 52 15:53:48 -64.303418 3.826234 BFGS: 53 15:53:48 -64.877169 3.823445 BFGS: 54 15:53:48 -65.450346 3.818562 BFGS: 55 15:53:48 -66.022627 3.811471 BFGS: 56 15:53:49 -66.593672 3.802055 BFGS: 57 15:53:49 -67.163121 3.790191 BFGS: 58 15:53:49 -67.730600 3.775749 BFGS: 59 15:53:49 -68.295710 3.758594 BFGS: 60 15:53:49 -68.858179 3.740002 BFGS: 61 15:53:50 -69.417494 3.717017 BFGS: 62 15:53:50 -69.973126 3.690878 BFGS: 63 15:53:50 -70.524591 3.661423 BFGS: 64 15:53:50 -71.071379 3.628486 BFGS: 65 15:53:51 -71.612954 3.591889 BFGS: 66 15:53:51 -72.148753 3.551449 BFGS: 67 15:53:51 -72.678187 3.506974 BFGS: 68 15:53:51 -73.201232 3.465348 BFGS: 69 15:53:51 -73.717114 3.412313 BFGS: 70 15:53:51 -74.224693 3.354616 BFGS: 71 15:53:52 -74.723254 3.292026 BFGS: 72 15:53:52 -75.212044 3.224306 BFGS: 73 15:53:52 -75.690310 3.151930 BFGS: 74 15:53:52 -76.157267 3.073198 BFGS: 75 15:53:52 -76.611974 2.988549 BFGS: 76 15:53:53 -77.053522 2.897697 BFGS: 77 15:53:53 -77.480958 2.800345 BFGS: 78 15:53:53 -77.893285 2.696180 BFGS: 79 15:53:54 -78.290168 2.593823 BFGS: 80 15:53:54 -78.670440 2.475194 BFGS: 81 15:53:54 -79.032334 2.348731 BFGS: 82 15:53:54 -79.374649 2.214061 BFGS: 83 15:53:55 -79.696123 2.070795 BFGS: 84 15:53:55 -79.995437 1.918523 BFGS: 85 15:53:55 -80.271241 1.758316 BFGS: 86 15:53:55 -80.522248 1.586766 BFGS: 87 15:53:55 -80.746754 1.404876 BFGS: 88 15:53:56 -80.943170 1.212159 BFGS: 89 15:53:56 -81.109835 1.008105 BFGS: 90 15:53:56 -81.245008 0.792184 BFGS: 91 15:53:56 -81.346869 0.563838 BFGS: 92 15:53:57 -81.413647 0.333693 BFGS: 93 15:53:57 -81.444768 0.078929 BFGS: 94 15:53:57 -81.446540 0.002860 BFGS: 95 15:53:57 -81.446543 0.000023 BFGS: 96 15:53:57 -81.446543 0.000000 Minimization converged after 96 steps. Maximum force component: 1.8017448280915857e-30 eV/Angstrom Maximum stress component: 4.2780583155908933e-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 3.72588631e-33] [2.21066386e-33 2.65305285e-17 5.00000000e-01] [1.56744674e-33 5.00000000e-01 1.11904057e-32] [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([[6.74653414239037, 1.0528373415114207e-32, 1.4805947038584963e-32], [4.7457158030576274e-32, 6.74653414239037, 2.1933927593522075e-17], [2.669222907434841e-32, 2.193392759352209e-17, 6.74653414239037]]) forces = [[ 2.21753210e-31 -3.32629814e-31 2.21753210e-31] [ 8.87012838e-31 1.10876605e-30 -6.09821326e-31] [ 1.66314907e-31 5.54383024e-31 2.77191512e-31] [-2.21753210e-31 1.10876605e-30 2.21753210e-31] [-3.18770239e-31 -2.43320878e-48 -7.48417082e-31] [ 2.21753210e-31 5.54383024e-32 -7.76136234e-31] [-4.43506419e-31 -6.65259629e-31 1.10876605e-31] [ 1.24736180e-31 -3.46489390e-31 1.94034058e-31] [-9.97889443e-31 -2.21753210e-31 -5.54383024e-31] [-3.32629814e-31 -2.21753210e-31 -2.21753210e-31] [ 2.21753210e-31 -1.55227247e-30 -4.43506419e-31] [-7.76136234e-31 4.43506419e-31 8.31574536e-31] [-1.10876605e-31 -2.21753210e-31 2.21753210e-31] [-3.74208541e-31 6.09821326e-31 -1.80174483e-30] [-9.97889443e-31 -4.43506419e-31 1.77402568e-30] [ 3.32629814e-31 -3.88068117e-31 3.32629814e-31] [-8.31574536e-32 -2.77191512e-32 -1.38595756e-31] [ 1.38595756e-31 -4.15787268e-32 -5.54383024e-32] [ 1.38595756e-32 6.92978780e-32 -1.73244695e-31] [-4.38676166e-64 -3.60475375e-49 -1.10876605e-31] [-2.25218104e-32 -6.92978780e-33 1.38595756e-31] [ 2.77191512e-32 -5.19734085e-32 7.27627719e-32] [ 1.38595756e-32 6.92978780e-32 2.25297109e-49] [-8.66223475e-32 -8.31574536e-32 5.11071850e-32]] stress = [ 4.27805832e-10 4.27805832e-10 4.27805832e-10 4.80629499e-27 -9.02688188e-35 -7.41050458e-51] energy per atom = -3.3936059473575733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0