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 16:40:02 -445.082382 19.721409 BFGS: 1 16:40:02 -447.874772 19.761168 BFGS: 2 16:40:03 -450.649065 19.795949 BFGS: 3 16:40:03 -453.404747 19.828148 BFGS: 4 16:40:03 -456.140066 19.854881 BFGS: 5 16:40:04 -458.856737 19.879200 BFGS: 6 16:40:04 -461.550819 19.899703 BFGS: 7 16:40:04 -464.235939 19.921758 BFGS: 8 16:40:04 -466.907302 19.932235 BFGS: 9 16:40:05 -469.568147 19.936017 BFGS: 10 16:40:05 -472.217644 19.937383 BFGS: 11 16:40:05 -474.855683 19.933742 BFGS: 12 16:40:06 -477.480105 19.922764 BFGS: 13 16:40:06 -480.089688 19.906479 BFGS: 14 16:40:06 -482.682954 19.887293 BFGS: 15 16:40:06 -485.258907 19.864436 BFGS: 16 16:40:07 -487.815747 19.832251 BFGS: 17 16:40:07 -490.351996 19.798440 BFGS: 18 16:40:08 -492.866481 19.757503 BFGS: 19 16:40:08 -495.359091 19.714166 BFGS: 20 16:40:08 -497.826586 19.664189 BFGS: 21 16:40:09 -500.269156 19.604388 BFGS: 22 16:40:09 -502.684462 19.540601 BFGS: 23 16:40:09 -505.071813 19.469198 BFGS: 24 16:40:10 -507.430625 19.391977 BFGS: 25 16:40:10 -509.759443 19.309796 BFGS: 26 16:40:10 -512.058036 19.224296 BFGS: 27 16:40:11 -514.323267 19.129854 BFGS: 28 16:40:11 -516.555299 19.037968 BFGS: 29 16:40:11 -518.752215 18.932739 BFGS: 30 16:40:12 -520.912857 18.821703 BFGS: 31 16:40:12 -523.037419 18.711910 BFGS: 32 16:40:13 -525.124713 18.596481 BFGS: 33 16:40:13 -527.172455 18.473666 BFGS: 34 16:40:13 -529.182533 18.341243 BFGS: 35 16:40:14 -531.153986 18.204533 BFGS: 36 16:40:14 -533.087366 18.063482 BFGS: 37 16:40:14 -534.979261 17.914336 BFGS: 38 16:40:15 -536.830921 17.764312 BFGS: 39 16:40:15 -538.640974 17.610049 BFGS: 40 16:40:16 -540.409435 17.445958 BFGS: 41 16:40:16 -542.136376 17.280683 BFGS: 42 16:40:16 -543.820353 17.108611 BFGS: 43 16:40:17 -545.462993 16.940193 BFGS: 44 16:40:17 -547.064191 16.763130 BFGS: 45 16:40:18 -548.623709 16.581643 BFGS: 46 16:40:18 -550.140767 16.398604 BFGS: 47 16:40:18 -551.616202 16.209588 BFGS: 48 16:40:19 -553.049021 16.017233 BFGS: 49 16:40:19 -554.440669 15.818384 BFGS: 50 16:40:19 -555.790504 15.617304 BFGS: 51 16:40:20 -557.100884 15.414796 BFGS: 52 16:40:20 -558.370167 15.210798 BFGS: 53 16:40:21 -559.601053 15.003426 BFGS: 54 16:40:21 -560.790315 14.791621 BFGS: 55 16:40:21 -561.943926 14.581057 BFGS: 56 16:40:22 -563.056297 14.370377 BFGS: 57 16:40:22 -564.136155 14.154946 BFGS: 58 16:40:23 -565.175458 13.940618 BFGS: 59 16:40:23 -566.185067 13.722863 BFGS: 60 16:40:23 -567.155560 13.507089 BFGS: 61 16:40:24 -568.096048 13.289983 BFGS: 62 16:40:24 -569.000503 13.074490 BFGS: 63 16:40:25 -569.874581 12.857846 BFGS: 64 16:40:25 -570.715488 12.647726 BFGS: 65 16:40:26 -571.527136 12.430819 BFGS: 66 16:40:26 -572.307992 12.208232 BFGS: 67 16:40:26 -573.061854 11.986125 BFGS: 68 16:40:27 -573.788288 11.772506 BFGS: 69 16:40:27 -574.489485 11.548528 BFGS: 70 16:40:28 -575.165562 11.325318 BFGS: 71 16:40:28 -575.816468 11.106141 BFGS: 72 16:40:28 -576.444540 10.887860 BFGS: 73 16:40:29 -577.048184 10.663188 BFGS: 74 16:40:29 -577.631433 10.443290 BFGS: 75 16:40:29 -578.191172 10.218730 BFGS: 76 16:40:30 -578.734111 9.993472 BFGS: 77 16:40:30 -579.254820 9.772066 BFGS: 78 16:40:30 -579.759299 9.545088 BFGS: 79 16:40:31 -580.244305 9.318775 BFGS: 80 16:40:31 -580.712222 9.094039 BFGS: 81 16:40:31 -581.163474 8.869527 BFGS: 82 16:40:32 -581.598246 8.639082 BFGS: 83 16:40:32 -582.017887 8.409915 BFGS: 84 16:40:33 -582.422273 8.176430 BFGS: 85 16:40:33 -582.812272 7.943916 BFGS: 86 16:40:33 -583.189197 7.708519 BFGS: 87 16:40:34 -583.551221 7.469826 BFGS: 88 16:40:34 -583.901765 7.230608 BFGS: 89 16:40:34 -584.237252 6.985460 BFGS: 90 16:40:35 -584.562397 6.741823 BFGS: 91 16:40:35 -584.873121 6.490229 BFGS: 92 16:40:36 -585.173342 6.239608 BFGS: 93 16:40:36 -585.460523 5.983876 BFGS: 94 16:40:36 -585.736596 5.724947 BFGS: 95 16:40:37 -586.000549 5.459290 BFGS: 96 16:40:37 -586.253031 5.191230 BFGS: 97 16:40:38 -586.493963 4.916833 BFGS: 98 16:40:38 -586.723158 4.638324 BFGS: 99 16:40:39 -586.941087 4.353316 BFGS: 100 16:40:39 -587.147180 4.066913 BFGS: 101 16:40:39 -587.341965 3.773708 BFGS: 102 16:40:40 -587.524841 3.473141 BFGS: 103 16:40:40 -587.696126 3.166862 BFGS: 104 16:40:41 -587.855318 2.854488 BFGS: 105 16:40:41 -588.002771 2.546258 BFGS: 106 16:40:41 -588.138599 2.231798 BFGS: 107 16:40:42 -588.262337 1.895759 BFGS: 108 16:40:42 -588.373566 1.558585 BFGS: 109 16:40:42 -588.471953 1.354666 BFGS: 110 16:40:43 -588.557992 1.471912 BFGS: 111 16:40:43 -588.630899 1.578158 BFGS: 112 16:40:44 -588.691275 1.673434 BFGS: 113 16:40:44 -588.739540 1.742211 BFGS: 114 16:40:44 -588.777178 1.782309 BFGS: 115 16:40:45 -588.806860 1.775878 BFGS: 116 16:40:45 -588.835069 1.691892 BFGS: 117 16:40:45 -588.868192 1.489569 BFGS: 118 16:40:46 -588.909558 1.414489 BFGS: 119 16:40:46 -588.959721 1.114712 BFGS: 120 16:40:46 -589.005532 0.501458 BFGS: 121 16:40:47 -589.015501 0.150597 BFGS: 122 16:40:47 -589.016206 0.144242 BFGS: 123 16:40:47 -589.016588 0.122057 BFGS: 124 16:40:48 -589.016808 0.099278 BFGS: 125 16:40:48 -589.017172 0.068171 BFGS: 126 16:40:49 -589.017763 0.048131 BFGS: 127 16:40:49 -589.018179 0.042306 BFGS: 128 16:40:49 -589.018373 0.022095 BFGS: 129 16:40:50 -589.018465 0.021647 BFGS: 130 16:40:50 -589.018541 0.019279 BFGS: 131 16:40:50 -589.018563 0.009398 BFGS: 132 16:40:51 -589.018570 0.003059 BFGS: 133 16:40:51 -589.018571 0.001712 BFGS: 134 16:40:52 -589.018572 0.000640 BFGS: 135 16:40:52 -589.018572 0.000256 BFGS: 136 16:40:52 -589.018572 0.000126 BFGS: 137 16:40:53 -589.018572 0.000039 BFGS: 138 16:40:53 -589.018572 0.000023 BFGS: 139 16:40:54 -589.018572 0.000003 BFGS: 140 16:40:54 -589.018572 0.000001 BFGS: 141 16:40:54 -589.018572 0.000000 BFGS: 142 16:40:55 -589.018572 0.000000 BFGS: 143 16:40:55 -589.018572 0.000000 BFGS: 144 16:40:56 -589.018572 0.000000 BFGS: 145 16:40:56 -589.018572 0.000000 BFGS: 146 16:40:56 -589.018572 0.000000 BFGS: 147 16:40:57 -589.018572 0.000000 BFGS: 148 16:40:57 -589.018572 0.000000 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