element(s): ['Al', 'Au'] AFLOW prototype label: AB2_oP30_58_a2g_5g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9913', '1.8970894', '0.3631288', '0.023846623', '0.798467', '0.97434103', '0.59885859', '0.65603669', '0.98671067', '0.64366653', '0.81308352', '0.67610354', '0.59663361', '0.63376239', '0.39468933', '0.66476989', '0.21309401'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au'] representative atom coordinates = [[0. 0. 0. ] [0.02384662 0.798467 0. ] [0.97434103 0.59885859 0. ] [0.65603669 0.98671067 0. ] [0.64366653 0.81308352 0. ] [0.67610354 0.59663361 0. ] [0.63376239 0.39468933 0. ] [0.66476989 0.21309401 0. ]] spacegroup = 58 cell = [[8.9913, 0, 0], [0, 17.0573, 0], [0, 0, 3.265]] ========================================= Step Time Energy fmax BFGS: 0 13:40:12 -445.082382 19.7214 BFGS: 1 13:40:12 -447.874772 19.7612 BFGS: 2 13:40:12 -450.649065 19.7959 BFGS: 3 13:40:12 -453.404747 19.8281 BFGS: 4 13:40:12 -456.140066 19.8549 BFGS: 5 13:40:12 -458.856737 19.8792 BFGS: 6 13:40:12 -461.550819 19.8997 BFGS: 7 13:40:12 -464.235939 19.9218 BFGS: 8 13:40:12 -466.907302 19.9322 BFGS: 9 13:40:13 -469.568147 19.9360 BFGS: 10 13:40:13 -472.217644 19.9374 BFGS: 11 13:40:13 -474.855683 19.9337 BFGS: 12 13:40:13 -477.480105 19.9228 BFGS: 13 13:40:13 -480.089688 19.9065 BFGS: 14 13:40:13 -482.682954 19.8873 BFGS: 15 13:40:13 -485.258907 19.8644 BFGS: 16 13:40:13 -487.815747 19.8323 BFGS: 17 13:40:13 -490.351996 19.7984 BFGS: 18 13:40:13 -492.866481 19.7575 BFGS: 19 13:40:13 -495.359091 19.7142 BFGS: 20 13:40:13 -497.826586 19.6642 BFGS: 21 13:40:13 -500.269156 19.6044 BFGS: 22 13:40:13 -502.684462 19.5406 BFGS: 23 13:40:14 -505.071813 19.4692 BFGS: 24 13:40:14 -507.430625 19.3920 BFGS: 25 13:40:14 -509.759443 19.3098 BFGS: 26 13:40:14 -512.058036 19.2243 BFGS: 27 13:40:14 -514.323267 19.1299 BFGS: 28 13:40:14 -516.555299 19.0380 BFGS: 29 13:40:14 -518.752215 18.9327 BFGS: 30 13:40:14 -520.912857 18.8217 BFGS: 31 13:40:14 -523.037419 18.7119 BFGS: 32 13:40:14 -525.124713 18.5965 BFGS: 33 13:40:14 -527.172455 18.4737 BFGS: 34 13:40:15 -529.182533 18.3412 BFGS: 35 13:40:15 -531.153986 18.2045 BFGS: 36 13:40:15 -533.087366 18.0635 BFGS: 37 13:40:15 -534.979261 17.9143 BFGS: 38 13:40:15 -536.830921 17.7643 BFGS: 39 13:40:15 -538.640974 17.6100 BFGS: 40 13:40:15 -540.409435 17.4460 BFGS: 41 13:40:15 -542.136376 17.2807 BFGS: 42 13:40:15 -543.820353 17.1086 BFGS: 43 13:40:15 -545.462993 16.9402 BFGS: 44 13:40:15 -547.064191 16.7631 BFGS: 45 13:40:15 -548.623709 16.5816 BFGS: 46 13:40:15 -550.140767 16.3986 BFGS: 47 13:40:15 -551.616202 16.2096 BFGS: 48 13:40:15 -553.049021 16.0172 BFGS: 49 13:40:15 -554.440669 15.8184 BFGS: 50 13:40:15 -555.790504 15.6173 BFGS: 51 13:40:15 -557.100884 15.4148 BFGS: 52 13:40:15 -558.370167 15.2108 BFGS: 53 13:40:16 -559.601053 15.0034 BFGS: 54 13:40:16 -560.790315 14.7916 BFGS: 55 13:40:16 -561.943926 14.5811 BFGS: 56 13:40:16 -563.056297 14.3704 BFGS: 57 13:40:16 -564.136155 14.1549 BFGS: 58 13:40:16 -565.175458 13.9406 BFGS: 59 13:40:16 -566.185067 13.7229 BFGS: 60 13:40:16 -567.155560 13.5071 BFGS: 61 13:40:16 -568.096048 13.2900 BFGS: 62 13:40:16 -569.000503 13.0745 BFGS: 63 13:40:16 -569.874581 12.8578 BFGS: 64 13:40:16 -570.715488 12.6477 BFGS: 65 13:40:16 -571.527136 12.4308 BFGS: 66 13:40:16 -572.307992 12.2082 BFGS: 67 13:40:16 -573.061854 11.9861 BFGS: 68 13:40:16 -573.788288 11.7725 BFGS: 69 13:40:16 -574.489485 11.5485 BFGS: 70 13:40:16 -575.165562 11.3253 BFGS: 71 13:40:16 -575.816468 11.1061 BFGS: 72 13:40:16 -576.444540 10.8879 BFGS: 73 13:40:16 -577.048184 10.6632 BFGS: 74 13:40:16 -577.631433 10.4433 BFGS: 75 13:40:16 -578.191172 10.2187 BFGS: 76 13:40:16 -578.734111 9.9935 BFGS: 77 13:40:16 -579.254820 9.7721 BFGS: 78 13:40:16 -579.759299 9.5451 BFGS: 79 13:40:16 -580.244305 9.3188 BFGS: 80 13:40:16 -580.712222 9.0940 BFGS: 81 13:40:16 -581.163474 8.8695 BFGS: 82 13:40:16 -581.598246 8.6391 BFGS: 83 13:40:16 -582.017887 8.4099 BFGS: 84 13:40:16 -582.422273 8.1764 BFGS: 85 13:40:16 -582.812272 7.9439 BFGS: 86 13:40:16 -583.189197 7.7085 BFGS: 87 13:40:16 -583.551221 7.4698 BFGS: 88 13:40:16 -583.901765 7.2306 BFGS: 89 13:40:16 -584.237252 6.9855 BFGS: 90 13:40:16 -584.562397 6.7418 BFGS: 91 13:40:17 -584.873121 6.4902 BFGS: 92 13:40:17 -585.173342 6.2396 BFGS: 93 13:40:17 -585.460523 5.9839 BFGS: 94 13:40:17 -585.736596 5.7249 BFGS: 95 13:40:17 -586.000549 5.4593 BFGS: 96 13:40:17 -586.253031 5.1912 BFGS: 97 13:40:17 -586.493963 4.9168 BFGS: 98 13:40:17 -586.723158 4.6383 BFGS: 99 13:40:17 -586.941087 4.3533 BFGS: 100 13:40:17 -587.147180 4.0669 BFGS: 101 13:40:17 -587.341965 3.7737 BFGS: 102 13:40:17 -587.524841 3.4731 BFGS: 103 13:40:17 -587.696126 3.1669 BFGS: 104 13:40:17 -587.855318 2.8545 BFGS: 105 13:40:17 -588.002771 2.5463 BFGS: 106 13:40:17 -588.138599 2.2318 BFGS: 107 13:40:17 -588.262337 1.8958 BFGS: 108 13:40:17 -588.373566 1.5586 BFGS: 109 13:40:17 -588.471953 1.3547 BFGS: 110 13:40:17 -588.557992 1.4719 BFGS: 111 13:40:17 -588.630899 1.5782 BFGS: 112 13:40:17 -588.691275 1.6734 BFGS: 113 13:40:17 -588.739540 1.7422 BFGS: 114 13:40:17 -588.777178 1.7823 BFGS: 115 13:40:17 -588.806860 1.7759 BFGS: 116 13:40:17 -588.835069 1.6919 BFGS: 117 13:40:17 -588.868192 1.4896 BFGS: 118 13:40:17 -588.909558 1.4145 BFGS: 119 13:40:17 -588.959721 1.1147 BFGS: 120 13:40:17 -589.005532 0.5015 BFGS: 121 13:40:17 -589.015501 0.1506 BFGS: 122 13:40:17 -589.016206 0.1442 BFGS: 123 13:40:17 -589.016588 0.1221 BFGS: 124 13:40:17 -589.016808 0.0993 BFGS: 125 13:40:17 -589.017172 0.0682 BFGS: 126 13:40:17 -589.017763 0.0481 BFGS: 127 13:40:17 -589.018179 0.0423 BFGS: 128 13:40:17 -589.018373 0.0221 BFGS: 129 13:40:17 -589.018465 0.0216 BFGS: 130 13:40:18 -589.018541 0.0193 BFGS: 131 13:40:18 -589.018563 0.0094 BFGS: 132 13:40:18 -589.018570 0.0031 BFGS: 133 13:40:18 -589.018571 0.0017 BFGS: 134 13:40:18 -589.018572 0.0006 BFGS: 135 13:40:18 -589.018572 0.0003 BFGS: 136 13:40:18 -589.018572 0.0001 BFGS: 137 13:40:18 -589.018572 0.0000 BFGS: 138 13:40:18 -589.018572 0.0000 BFGS: 139 13:40:18 -589.018572 0.0000 BFGS: 140 13:40:18 -589.018572 0.0000 BFGS: 141 13:40:18 -589.018572 0.0000 BFGS: 142 13:40:18 -589.018572 0.0000 BFGS: 143 13:40:18 -589.018572 0.0000 BFGS: 144 13:40:18 -589.018572 0.0000 BFGS: 145 13:40:18 -589.018572 0.0000 BFGS: 146 13:40:18 -589.018572 0.0000 BFGS: 147 13:40:18 -589.018572 0.0000 BFGS: 148 13:40:18 -589.018572 0.0000 Minimization converged after 148 steps. Maximum force component: 5.305455026450049e-09 eV/Angstrom Maximum stress component: 7.837231527363395e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.87198733e-02 7.97523363e-01 2.16615255e-35] [9.71280127e-01 2.02476637e-01 1.09585342e-35] [4.71280127e-01 2.97523363e-01 5.00000000e-01] [5.28719873e-01 7.02476637e-01 5.00000000e-01] [9.62382393e-01 5.98331991e-01 4.09657977e-35] [3.76176066e-02 4.01668009e-01 0.00000000e+00] [5.37617607e-01 9.83319910e-02 5.00000000e-01] [4.62382393e-01 9.01668009e-01 5.00000000e-01] [6.59023825e-01 9.83343461e-01 4.80778337e-36] [3.40976175e-01 1.66565392e-02 0.00000000e+00] [8.40976175e-01 4.83343461e-01 5.00000000e-01] [1.59023825e-01 5.16656539e-01 5.00000000e-01] [6.45671657e-01 8.15528057e-01 0.00000000e+00] [3.54328343e-01 1.84471943e-01 4.33605905e-36] [8.54328343e-01 3.15528057e-01 5.00000000e-01] [1.45671657e-01 6.84471943e-01 5.00000000e-01] [6.73037061e-01 5.95055716e-01 3.75364878e-37] [3.26962939e-01 4.04944284e-01 4.58443873e-37] [8.26962939e-01 9.50557160e-02 5.00000000e-01] [1.73037061e-01 9.04944284e-01 5.00000000e-01] [6.37499992e-01 3.92596168e-01 0.00000000e+00] [3.62500008e-01 6.07403832e-01 0.00000000e+00] [8.62500008e-01 8.92596168e-01 5.00000000e-01] [1.37499992e-01 1.07403832e-01 5.00000000e-01] [6.67351941e-01 2.13606672e-01 0.00000000e+00] [3.32648059e-01 7.86393328e-01 2.09825742e-36] [8.32648059e-01 7.13606672e-01 5.00000000e-01] [1.67351941e-01 2.86393328e-01 5.00000000e-01]] cellpar = Cell([[8.512661365803382, 1.1273953686535841e-35, 0.0], [5.788149823837317e-36, 15.986679564630156, 0.0], [0.0, 0.0, 2.6336488554562196]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.41180869e-09 6.11528900e-10 0.00000000e+00] [ 4.41180869e-09 -6.11528900e-10 0.00000000e+00] [ 4.41180869e-09 6.11528900e-10 0.00000000e+00] [-4.41180869e-09 -6.11528900e-10 0.00000000e+00] [-3.04806751e-09 -5.24706593e-09 0.00000000e+00] [ 3.04806751e-09 5.24706593e-09 0.00000000e+00] [ 3.04806751e-09 -5.24706593e-09 0.00000000e+00] [-3.04806751e-09 5.24706593e-09 0.00000000e+00] [-3.87117721e-09 5.53472383e-10 0.00000000e+00] [ 3.87117721e-09 -5.53472383e-10 0.00000000e+00] [ 3.87117721e-09 5.53472383e-10 0.00000000e+00] [-3.87117721e-09 -5.53472383e-10 0.00000000e+00] [ 1.14979156e-09 -2.25468348e-09 0.00000000e+00] [-1.14979156e-09 2.25468348e-09 0.00000000e+00] [-1.14979156e-09 -2.25468348e-09 0.00000000e+00] [ 1.14979156e-09 2.25468348e-09 0.00000000e+00] [-4.31653074e-09 -3.90914255e-10 0.00000000e+00] [ 4.31653074e-09 3.90914255e-10 0.00000000e+00] [ 4.31653074e-09 -3.90914255e-10 0.00000000e+00] [-4.31653074e-09 3.90914255e-10 0.00000000e+00] [-4.44817341e-09 -1.01314317e-09 0.00000000e+00] [ 4.44817341e-09 1.01314317e-09 0.00000000e+00] [ 4.44817341e-09 -1.01314317e-09 0.00000000e+00] [-4.44817341e-09 1.01314317e-09 0.00000000e+00] [-5.30545503e-09 4.10439252e-09 0.00000000e+00] [ 5.30545503e-09 -4.10439252e-09 0.00000000e+00] [ 5.30545503e-09 4.10439252e-09 0.00000000e+00] [-5.30545503e-09 -4.10439252e-09 0.00000000e+00]] stress = [ 7.83723153e-11 3.73421822e-12 -1.08010694e-11 0.00000000e+00 0.00000000e+00 -9.27463418e-32] energy per atom = -19.633952391282545 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0