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 18:27:21 -38.086178 2.7131 BFGS: 1 18:27:21 -38.403476 2.7398 BFGS: 2 18:27:21 -38.816458 2.7666 BFGS: 3 18:27:21 -39.233458 2.7934 BFGS: 4 18:27:21 -39.654486 2.8203 BFGS: 5 18:27:21 -40.079553 2.8473 BFGS: 6 18:27:21 -40.508665 2.8742 BFGS: 7 18:27:21 -40.941829 2.9013 BFGS: 8 18:27:21 -41.379047 2.9283 BFGS: 9 18:27:21 -41.820324 2.9554 BFGS: 10 18:27:22 -42.265725 2.9837 BFGS: 11 18:27:22 -42.715305 3.0107 BFGS: 12 18:27:22 -43.168940 3.0377 BFGS: 13 18:27:22 -43.626623 3.0647 BFGS: 14 18:27:22 -44.088345 3.0916 BFGS: 15 18:27:22 -44.554095 3.1184 BFGS: 16 18:27:22 -45.023859 3.1451 BFGS: 17 18:27:22 -45.499207 3.1872 BFGS: 18 18:27:22 -45.979290 3.2139 BFGS: 19 18:27:22 -46.463362 3.2404 BFGS: 20 18:27:22 -46.951399 3.2667 BFGS: 21 18:27:22 -47.443370 3.2929 BFGS: 22 18:27:22 -47.939244 3.3187 BFGS: 23 18:27:22 -48.438982 3.3444 BFGS: 24 18:27:22 -48.942545 3.3697 BFGS: 25 18:27:22 -49.449888 3.3948 BFGS: 26 18:27:22 -49.960962 3.4195 BFGS: 27 18:27:22 -50.475713 3.4438 BFGS: 28 18:27:22 -50.994081 3.4677 BFGS: 29 18:27:22 -51.516269 3.4932 BFGS: 30 18:27:22 -52.041976 3.5162 BFGS: 31 18:27:22 -52.571099 3.5387 BFGS: 32 18:27:22 -53.103556 3.5606 BFGS: 33 18:27:22 -53.639261 3.5820 BFGS: 34 18:27:22 -54.178121 3.6027 BFGS: 35 18:27:22 -54.720037 3.6227 BFGS: 36 18:27:22 -55.264901 3.6420 BFGS: 37 18:27:22 -55.812600 3.6605 BFGS: 38 18:27:23 -56.363534 3.6880 BFGS: 39 18:27:23 -56.918021 3.7050 BFGS: 40 18:27:23 -57.474977 3.7209 BFGS: 41 18:27:23 -58.034253 3.7359 BFGS: 42 18:27:23 -58.595695 3.7498 BFGS: 43 18:27:23 -59.159389 3.7734 BFGS: 44 18:27:23 -59.726300 3.7852 BFGS: 45 18:27:23 -60.294876 3.7956 BFGS: 46 18:27:23 -60.864918 3.8047 BFGS: 47 18:27:23 -61.436219 3.8124 BFGS: 48 18:27:23 -62.008558 3.8185 BFGS: 49 18:27:23 -62.581700 3.8231 BFGS: 50 18:27:23 -63.155401 3.8260 BFGS: 51 18:27:23 -63.729398 3.8270 BFGS: 52 18:27:23 -64.303418 3.8262 BFGS: 53 18:27:23 -64.877169 3.8234 BFGS: 54 18:27:23 -65.450346 3.8186 BFGS: 55 18:27:23 -66.022627 3.8115 BFGS: 56 18:27:23 -66.593672 3.8021 BFGS: 57 18:27:23 -67.163121 3.7902 BFGS: 58 18:27:23 -67.730600 3.7757 BFGS: 59 18:27:23 -68.295710 3.7586 BFGS: 60 18:27:23 -68.858179 3.7400 BFGS: 61 18:27:23 -69.417494 3.7170 BFGS: 62 18:27:23 -69.973126 3.6909 BFGS: 63 18:27:23 -70.524591 3.6614 BFGS: 64 18:27:23 -71.071379 3.6285 BFGS: 65 18:27:24 -71.612954 3.5919 BFGS: 66 18:27:24 -72.148753 3.5514 BFGS: 67 18:27:24 -72.678187 3.5070 BFGS: 68 18:27:24 -73.201232 3.4653 BFGS: 69 18:27:24 -73.717114 3.4123 BFGS: 70 18:27:24 -74.224693 3.3546 BFGS: 71 18:27:24 -74.723254 3.2920 BFGS: 72 18:27:24 -75.212044 3.2243 BFGS: 73 18:27:24 -75.690310 3.1519 BFGS: 74 18:27:24 -76.157267 3.0732 BFGS: 75 18:27:24 -76.611974 2.9885 BFGS: 76 18:27:24 -77.053522 2.8977 BFGS: 77 18:27:24 -77.480958 2.8003 BFGS: 78 18:27:24 -77.893285 2.6962 BFGS: 79 18:27:24 -78.290168 2.5938 BFGS: 80 18:27:24 -78.670440 2.4752 BFGS: 81 18:27:24 -79.032334 2.3487 BFGS: 82 18:27:24 -79.374649 2.2141 BFGS: 83 18:27:24 -79.696123 2.0708 BFGS: 84 18:27:24 -79.995437 1.9185 BFGS: 85 18:27:24 -80.271241 1.7583 BFGS: 86 18:27:24 -80.522248 1.5868 BFGS: 87 18:27:24 -80.746754 1.4049 BFGS: 88 18:27:24 -80.943170 1.2122 BFGS: 89 18:27:24 -81.109835 1.0081 BFGS: 90 18:27:24 -81.245008 0.7922 BFGS: 91 18:27:25 -81.346869 0.5638 BFGS: 92 18:27:25 -81.413647 0.3337 BFGS: 93 18:27:25 -81.444768 0.0789 BFGS: 94 18:27:25 -81.446540 0.0029 BFGS: 95 18:27:25 -81.446543 0.0000 BFGS: 96 18:27:25 -81.446543 0.0000 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