element(s): ['Au', 'Cd'] AFLOW prototype label: A3B5_tI32_140_ah_bk Parameter names: ['a', 'c/a', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8919', '0.5041361', '0.16645297', '0.07821995', '0.2251208'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Au', 'Cd', 'Cd'] representative atom coordinates = [[0. 0. 0.25 ] [0.16645297 0.66645297 0. ] [0. 0.5 0.25 ] [0.07821995 0.2251208 0. ]] spacegroup = 140 cell = [[10.8919, 0, 0], [0, 10.8919, 0], [0, 0, 5.491]] ========================================= Step Time Energy fmax BFGS: 0 10:14:54 -67.585038 2.704824 BFGS: 1 10:14:55 -67.952876 2.705596 BFGS: 2 10:14:56 -68.425853 2.705890 BFGS: 3 10:14:56 -68.895367 2.705391 BFGS: 4 10:14:56 -69.361217 2.704351 BFGS: 5 10:14:57 -69.823138 2.702126 BFGS: 6 10:14:57 -70.281346 2.701131 BFGS: 7 10:14:57 -70.735729 2.697272 BFGS: 8 10:14:57 -71.187779 2.692480 BFGS: 9 10:14:58 -71.635640 2.686265 BFGS: 10 10:14:58 -72.079313 2.678840 BFGS: 11 10:14:58 -72.518921 2.670131 BFGS: 12 10:14:58 -72.954624 2.660062 BFGS: 13 10:14:58 -73.386622 2.648591 BFGS: 14 10:14:58 -73.815233 2.635639 BFGS: 15 10:14:58 -74.240779 2.621301 BFGS: 16 10:14:58 -74.663519 2.605082 BFGS: 17 10:14:58 -75.083282 2.587180 BFGS: 18 10:14:58 -75.500226 2.567389 BFGS: 19 10:14:58 -75.914507 2.545688 BFGS: 20 10:14:58 -76.326262 2.521982 BFGS: 21 10:14:58 -76.735577 2.496197 BFGS: 22 10:14:58 -77.142548 2.468233 BFGS: 23 10:14:58 -77.547212 2.438000 BFGS: 24 10:14:58 -77.949598 2.405399 BFGS: 25 10:14:58 -78.349713 2.370330 BFGS: 26 10:14:58 -78.747537 2.332686 BFGS: 27 10:14:58 -79.143051 2.292487 BFGS: 28 10:14:58 -79.536265 2.249370 BFGS: 29 10:14:58 -79.926991 2.203459 BFGS: 30 10:14:58 -80.315111 2.154431 BFGS: 31 10:14:58 -80.700463 2.102166 BFGS: 32 10:14:58 -81.082955 2.047730 BFGS: 33 10:14:58 -81.462247 1.988727 BFGS: 34 10:14:59 -81.838169 1.926139 BFGS: 35 10:14:59 -82.210466 1.859818 BFGS: 36 10:14:59 -82.578854 1.789613 BFGS: 37 10:14:59 -82.943016 1.715368 BFGS: 38 10:14:59 -83.302726 1.639224 BFGS: 39 10:14:59 -83.658407 1.556504 BFGS: 40 10:14:59 -84.008695 1.469245 BFGS: 41 10:15:00 -84.353134 1.377289 BFGS: 42 10:15:00 -84.687791 1.301283 BFGS: 43 10:15:00 -85.011226 1.284876 BFGS: 44 10:15:00 -85.323423 1.266609 BFGS: 45 10:15:00 -85.623847 1.243763 BFGS: 46 10:15:00 -85.911335 1.216052 BFGS: 47 10:15:00 -86.185439 1.183337 BFGS: 48 10:15:00 -86.445696 1.145573 BFGS: 49 10:15:00 -86.691712 1.102682 BFGS: 50 10:15:00 -86.923184 1.054653 BFGS: 51 10:15:00 -87.139918 1.001449 BFGS: 52 10:15:00 -87.341370 0.943241 BFGS: 53 10:15:00 -87.527749 0.880382 BFGS: 54 10:15:00 -87.698443 0.813266 BFGS: 55 10:15:00 -87.853503 0.741970 BFGS: 56 10:15:00 -87.993091 0.667447 BFGS: 57 10:15:00 -88.117331 0.590621 BFGS: 58 10:15:00 -88.226637 0.513247 BFGS: 59 10:15:00 -88.321694 0.527330 BFGS: 60 10:15:00 -88.403562 0.605007 BFGS: 61 10:15:00 -88.473659 0.668869 BFGS: 62 10:15:00 -88.534197 0.714029 BFGS: 63 10:15:00 -88.588181 0.734407 BFGS: 64 10:15:00 -88.639786 0.718696 BFGS: 65 10:15:00 -88.694409 0.646605 BFGS: 66 10:15:00 -88.758270 0.463014 BFGS: 67 10:15:00 -88.799498 0.257290 BFGS: 68 10:15:00 -88.820886 0.104402 BFGS: 69 10:15:00 -88.825856 0.098772 BFGS: 70 10:15:00 -88.827574 0.116677 BFGS: 71 10:15:00 -88.829693 0.126874 BFGS: 72 10:15:00 -88.832974 0.125380 BFGS: 73 10:15:00 -88.836927 0.111807 BFGS: 74 10:15:00 -88.840578 0.143179 BFGS: 75 10:15:00 -88.843143 0.119611 BFGS: 76 10:15:00 -88.844788 0.078363 BFGS: 77 10:15:00 -88.845503 0.064099 BFGS: 78 10:15:00 -88.845733 0.053931 BFGS: 79 10:15:00 -88.845908 0.044987 BFGS: 80 10:15:00 -88.846192 0.029904 BFGS: 81 10:15:00 -88.846524 0.021451 BFGS: 82 10:15:00 -88.846717 0.007146 BFGS: 83 10:15:00 -88.846756 0.001725 BFGS: 84 10:15:00 -88.846759 0.000265 BFGS: 85 10:15:01 -88.846759 0.000029 BFGS: 86 10:15:01 -88.846759 0.000003 BFGS: 87 10:15:01 -88.846759 0.000001 BFGS: 88 10:15:01 -88.846759 0.000000 BFGS: 89 10:15:01 -88.846759 0.000000 Minimization converged after 89 steps. Maximum force component: 3.280943995099521e-09 eV/Angstrom Maximum stress component: 1.808377076396121e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[9.05051009e-34 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 3.14175462e-33 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [1.97299105e-01 6.97299105e-01 0.00000000e+00] [8.02700895e-01 3.02700895e-01 0.00000000e+00] [3.02700895e-01 1.97299105e-01 0.00000000e+00] [6.97299105e-01 8.02700895e-01 0.00000000e+00] [8.02700895e-01 6.97299105e-01 5.00000000e-01] [1.97299105e-01 3.02700895e-01 5.00000000e-01] [6.97299105e-01 1.97299105e-01 5.00000000e-01] [3.02700895e-01 8.02700895e-01 5.00000000e-01] [9.26559617e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 3.14175462e-33 7.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.28921026e-02 2.48401269e-01 0.00000000e+00] [9.47107897e-01 7.51598731e-01 0.00000000e+00] [7.51598731e-01 5.28921026e-02 0.00000000e+00] [2.48401269e-01 9.47107897e-01 0.00000000e+00] [9.47107897e-01 2.48401269e-01 5.00000000e-01] [5.28921026e-02 7.51598731e-01 5.00000000e-01] [2.48401269e-01 5.28921026e-02 5.00000000e-01] [7.51598731e-01 9.47107897e-01 5.00000000e-01] [5.52892103e-01 7.48401269e-01 5.00000000e-01] [4.47107897e-01 2.51598731e-01 5.00000000e-01] [2.51598731e-01 5.52892103e-01 5.00000000e-01] [7.48401269e-01 4.47107897e-01 5.00000000e-01] [4.47107897e-01 7.48401269e-01 0.00000000e+00] [5.52892103e-01 2.51598731e-01 0.00000000e+00] [7.48401269e-01 5.52892103e-01 0.00000000e+00] [2.51598731e-01 4.47107897e-01 0.00000000e+00]] cellpar = Cell([[9.808175003992904, 1.024411755864868e-35, -4.0340869090085723e-32], [7.532492464743434e-36, 9.808175003992936, 5.718682528193698e-17], [-3.703135302241909e-32, 2.8262227233043006e-17, 5.0292636831118465]]) forces = [[-7.30305382e-63 1.20895091e-31 9.91847375e-31] [-1.82574024e-63 6.04475454e-32 2.47961844e-31] [ 3.65156637e-62 -9.06713181e-32 -4.95923688e-30] [ 3.10383269e-62 -6.04475454e-32 -4.21535135e-30] [-2.32226504e-09 -2.32226504e-09 -1.35400281e-26] [ 2.32226504e-09 2.32226504e-09 1.35400281e-26] [ 2.32226504e-09 -2.32226504e-09 -1.35400281e-26] [-2.32226504e-09 2.32226504e-09 1.35400281e-26] [ 2.32226504e-09 -2.32226504e-09 -1.35400281e-26] [-2.32226504e-09 2.32226504e-09 1.35400281e-26] [-2.32226504e-09 -2.32226504e-09 -1.35400281e-26] [ 2.32226504e-09 2.32226504e-09 1.35400281e-26] [ 3.02237727e-32 -5.22538269e-49 -9.29856914e-32] [ 3.02237727e-32 6.04475454e-32 3.52441022e-49] [ 3.02237727e-32 -1.74179423e-49 -3.09952305e-32] [ 3.02237727e-32 6.04475454e-32 -3.09952305e-32] [-3.28094400e-09 2.01650970e-12 1.17573134e-29] [ 3.28094400e-09 -2.01650970e-12 -1.17573134e-29] [-2.01650970e-12 -3.28094400e-09 -1.91296312e-26] [ 2.01650970e-12 3.28094400e-09 1.91296002e-26] [ 3.28094400e-09 2.01650970e-12 1.17418158e-29] [-3.28094400e-09 -2.01650970e-12 -1.17573134e-29] [ 2.01650970e-12 -3.28094400e-09 -1.91296002e-26] [-2.01650970e-12 3.28094400e-09 1.91296312e-26] [-3.28094400e-09 2.01650970e-12 1.17573134e-29] [ 3.28094400e-09 -2.01650970e-12 -1.17573134e-29] [-2.01650970e-12 -3.28094400e-09 -1.91296312e-26] [ 2.01650970e-12 3.28094400e-09 1.91296002e-26] [ 3.28094400e-09 2.01650970e-12 1.17573134e-29] [-3.28094400e-09 -2.01650970e-12 -1.17573134e-29] [ 2.01650970e-12 -3.28094400e-09 -1.91296002e-26] [-2.01650970e-12 3.28094400e-09 1.91296312e-26]] stress = [ 1.10243529e-10 1.10243529e-10 1.80837708e-10 -7.39229606e-26 1.24938950e-34 -2.73879642e-50] energy per atom = -2.7764612067932526 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0