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 12:25:48 -67.585038 2.704824 BFGS: 1 12:25:48 -67.952876 2.705596 BFGS: 2 12:25:48 -68.425853 2.705890 BFGS: 3 12:25:49 -68.895367 2.705391 BFGS: 4 12:25:49 -69.361217 2.704351 BFGS: 5 12:25:49 -69.823138 2.702126 BFGS: 6 12:25:50 -70.281346 2.701131 BFGS: 7 12:25:50 -70.735729 2.697272 BFGS: 8 12:25:50 -71.187779 2.692480 BFGS: 9 12:25:50 -71.635640 2.686265 BFGS: 10 12:25:51 -72.079313 2.678840 BFGS: 11 12:25:51 -72.518921 2.670131 BFGS: 12 12:25:51 -72.954624 2.660062 BFGS: 13 12:25:52 -73.386622 2.648591 BFGS: 14 12:25:52 -73.815233 2.635639 BFGS: 15 12:25:52 -74.240779 2.621301 BFGS: 16 12:25:53 -74.663519 2.605082 BFGS: 17 12:25:53 -75.083282 2.587180 BFGS: 18 12:25:53 -75.500226 2.567389 BFGS: 19 12:25:53 -75.914507 2.545688 BFGS: 20 12:25:54 -76.326262 2.521982 BFGS: 21 12:25:54 -76.735577 2.496197 BFGS: 22 12:25:54 -77.142548 2.468233 BFGS: 23 12:25:55 -77.547212 2.438000 BFGS: 24 12:25:55 -77.949598 2.405399 BFGS: 25 12:25:55 -78.349713 2.370330 BFGS: 26 12:25:55 -78.747537 2.332686 BFGS: 27 12:25:56 -79.143051 2.292487 BFGS: 28 12:25:56 -79.536265 2.249370 BFGS: 29 12:25:56 -79.926991 2.203459 BFGS: 30 12:25:57 -80.315111 2.154431 BFGS: 31 12:25:57 -80.700463 2.102166 BFGS: 32 12:25:57 -81.082955 2.047730 BFGS: 33 12:25:57 -81.462247 1.988727 BFGS: 34 12:25:58 -81.838169 1.926139 BFGS: 35 12:25:58 -82.210466 1.859818 BFGS: 36 12:25:58 -82.578854 1.789613 BFGS: 37 12:25:59 -82.943016 1.715368 BFGS: 38 12:25:59 -83.302726 1.639224 BFGS: 39 12:25:59 -83.658407 1.556504 BFGS: 40 12:26:00 -84.008695 1.469245 BFGS: 41 12:26:00 -84.353134 1.377289 BFGS: 42 12:26:00 -84.687791 1.301283 BFGS: 43 12:26:01 -85.011226 1.284876 BFGS: 44 12:26:01 -85.323423 1.266609 BFGS: 45 12:26:02 -85.623847 1.243763 BFGS: 46 12:26:02 -85.911335 1.216052 BFGS: 47 12:26:02 -86.185439 1.183337 BFGS: 48 12:26:03 -86.445696 1.145573 BFGS: 49 12:26:03 -86.691712 1.102682 BFGS: 50 12:26:03 -86.923184 1.054653 BFGS: 51 12:26:04 -87.139918 1.001449 BFGS: 52 12:26:04 -87.341370 0.943241 BFGS: 53 12:26:04 -87.527749 0.880382 BFGS: 54 12:26:05 -87.698443 0.813266 BFGS: 55 12:26:05 -87.853503 0.741970 BFGS: 56 12:26:06 -87.993091 0.667447 BFGS: 57 12:26:06 -88.117331 0.590621 BFGS: 58 12:26:06 -88.226637 0.513247 BFGS: 59 12:26:07 -88.321694 0.527330 BFGS: 60 12:26:07 -88.403562 0.605007 BFGS: 61 12:26:08 -88.473659 0.668869 BFGS: 62 12:26:08 -88.534197 0.714029 BFGS: 63 12:26:08 -88.588181 0.734407 BFGS: 64 12:26:09 -88.639786 0.718696 BFGS: 65 12:26:09 -88.694409 0.646605 BFGS: 66 12:26:10 -88.758270 0.463014 BFGS: 67 12:26:10 -88.799498 0.257290 BFGS: 68 12:26:11 -88.820886 0.104402 BFGS: 69 12:26:11 -88.825856 0.098772 BFGS: 70 12:26:11 -88.827574 0.116677 BFGS: 71 12:26:12 -88.829693 0.126874 BFGS: 72 12:26:12 -88.832974 0.125380 BFGS: 73 12:26:13 -88.836927 0.111807 BFGS: 74 12:26:13 -88.840578 0.143179 BFGS: 75 12:26:13 -88.843143 0.119611 BFGS: 76 12:26:13 -88.844788 0.078363 BFGS: 77 12:26:14 -88.845503 0.064099 BFGS: 78 12:26:14 -88.845733 0.053931 BFGS: 79 12:26:14 -88.845908 0.044987 BFGS: 80 12:26:15 -88.846192 0.029904 BFGS: 81 12:26:15 -88.846524 0.021451 BFGS: 82 12:26:15 -88.846717 0.007146 BFGS: 83 12:26:16 -88.846756 0.001725 BFGS: 84 12:26:16 -88.846759 0.000265 BFGS: 85 12:26:16 -88.846759 0.000029 BFGS: 86 12:26:17 -88.846759 0.000003 BFGS: 87 12:26:17 -88.846759 0.000001 BFGS: 88 12:26:17 -88.846759 0.000000 BFGS: 89 12:26:17 -88.846759 0.000000 Minimization converged after 89 steps. Maximum force component: 3.2809342048984e-09 eV/Angstrom Maximum stress component: 1.8083328158662787e-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 = [[3.58974995e-34 9.42526385e-34 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 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 9.19067314e-34] [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] [4.34212513e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 9.42526385e-34 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.28921026e-02 2.48401269e-01 3.06355771e-34] [9.47107897e-01 7.51598731e-01 1.83813463e-33] [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 1.22542309e-33] [5.52892103e-01 2.51598731e-01 0.00000000e+00] [7.48401269e-01 5.52892103e-01 0.00000000e+00] [2.51598731e-01 4.47107897e-01 1.83813463e-33]] cellpar = Cell([[9.808175003992927, 1.0239352866615417e-35, -5.856761646855044e-33], [-6.758677851949793e-36, 9.80817500399291, 1.959711061147469e-17], [1.1587976063935836e-31, 9.65373619323468e-18, 5.029263683111842]]) forces = [[ 9.14130129e-62 7.61545507e-48 3.96738950e-30] [ 1.82825984e-61 6.04475454e-32 7.93477900e-30] [-4.57065064e-61 -3.80772754e-47 -1.98369475e-29] [-2.74239039e-61 -2.28463652e-47 -1.19021685e-29] [-2.32226136e-09 -2.32226136e-09 -4.63996745e-27] [ 2.32226136e-09 2.32226136e-09 4.63990546e-27] [ 2.32226136e-09 -2.32226136e-09 -4.63990546e-27] [-2.32226136e-09 2.32226136e-09 4.63996745e-27] [ 2.32226136e-09 -2.32226136e-09 -4.63990546e-27] [-2.32226136e-09 2.32226136e-09 4.63999845e-27] [-2.32226136e-09 -2.32226136e-09 -4.63996745e-27] [ 2.32226136e-09 2.32226136e-09 4.63990546e-27] [ 2.85666707e-63 -1.51118864e-32 1.23980922e-31] [-3.02237727e-32 4.53356591e-32 -9.29856914e-31] [-9.99828787e-63 -1.51118864e-32 -4.33933227e-31] [-3.02237727e-32 4.53356591e-32 -6.19904610e-31] [-3.28093420e-09 2.01731503e-12 4.04617058e-30] [ 3.28093420e-09 -2.01731503e-12 -4.03067296e-30] [-2.01731503e-12 -3.28093420e-09 -6.55542489e-27] [ 2.01731503e-12 3.28093420e-09 6.55543264e-27] [ 3.28093420e-09 2.01731503e-12 4.03067296e-30] [-3.28093420e-09 -2.01731503e-12 -4.06166820e-30] [ 2.01731503e-12 -3.28093420e-09 -6.55543264e-27] [-2.01731503e-12 3.28093420e-09 6.55543264e-27] [-3.28093420e-09 2.01731503e-12 4.06166820e-30] [ 3.28093420e-09 -2.01731503e-12 -4.03067296e-30] [-2.01731503e-12 -3.28093420e-09 -6.55540164e-27] [ 2.01731503e-12 3.28093420e-09 6.55543264e-27] [ 3.28093420e-09 2.01731503e-12 4.03067296e-30] [-3.28093420e-09 -2.01731503e-12 -4.06166820e-30] [ 2.01731503e-12 -3.28093420e-09 -6.55543264e-27] [-2.01731503e-12 3.28093420e-09 6.55543264e-27]] stress = [ 1.10243000e-10 1.10243000e-10 1.80833282e-10 3.36515716e-27 -2.49877901e-34 -2.12433411e-51] energy per atom = -2.776461206793251 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0