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 13:30:19 -445.082382 19.721409 BFGS: 1 13:30:19 -447.874772 19.761168 BFGS: 2 13:30:19 -450.649065 19.795949 BFGS: 3 13:30:19 -453.404747 19.828148 BFGS: 4 13:30:19 -456.140066 19.854881 BFGS: 5 13:30:19 -458.856737 19.879200 BFGS: 6 13:30:19 -461.550819 19.899703 BFGS: 7 13:30:19 -464.235939 19.921758 BFGS: 8 13:30:19 -466.907302 19.932235 BFGS: 9 13:30:19 -469.568147 19.936017 BFGS: 10 13:30:19 -472.217644 19.937383 BFGS: 11 13:30:19 -474.855683 19.933742 BFGS: 12 13:30:19 -477.480105 19.922764 BFGS: 13 13:30:19 -480.089688 19.906479 BFGS: 14 13:30:19 -482.682954 19.887293 BFGS: 15 13:30:19 -485.258907 19.864436 BFGS: 16 13:30:19 -487.815747 19.832251 BFGS: 17 13:30:19 -490.351996 19.798440 BFGS: 18 13:30:19 -492.866481 19.757503 BFGS: 19 13:30:19 -495.359091 19.714166 BFGS: 20 13:30:19 -497.826586 19.664189 BFGS: 21 13:30:19 -500.269156 19.604388 BFGS: 22 13:30:19 -502.684462 19.540601 BFGS: 23 13:30:19 -505.071813 19.469198 BFGS: 24 13:30:20 -507.430625 19.391977 BFGS: 25 13:30:20 -509.759443 19.309796 BFGS: 26 13:30:20 -512.058036 19.224296 BFGS: 27 13:30:20 -514.323267 19.129854 BFGS: 28 13:30:20 -516.555299 19.037968 BFGS: 29 13:30:20 -518.752215 18.932739 BFGS: 30 13:30:20 -520.912857 18.821703 BFGS: 31 13:30:20 -523.037419 18.711910 BFGS: 32 13:30:20 -525.124713 18.596481 BFGS: 33 13:30:20 -527.172455 18.473666 BFGS: 34 13:30:20 -529.182533 18.341243 BFGS: 35 13:30:20 -531.153986 18.204533 BFGS: 36 13:30:20 -533.087366 18.063482 BFGS: 37 13:30:20 -534.979261 17.914336 BFGS: 38 13:30:20 -536.830921 17.764312 BFGS: 39 13:30:20 -538.640974 17.610049 BFGS: 40 13:30:20 -540.409435 17.445958 BFGS: 41 13:30:20 -542.136376 17.280683 BFGS: 42 13:30:20 -543.820353 17.108611 BFGS: 43 13:30:20 -545.462993 16.940193 BFGS: 44 13:30:20 -547.064191 16.763130 BFGS: 45 13:30:20 -548.623709 16.581643 BFGS: 46 13:30:20 -550.140767 16.398604 BFGS: 47 13:30:20 -551.616202 16.209588 BFGS: 48 13:30:20 -553.049021 16.017233 BFGS: 49 13:30:20 -554.440669 15.818384 BFGS: 50 13:30:20 -555.790504 15.617304 BFGS: 51 13:30:20 -557.100884 15.414796 BFGS: 52 13:30:20 -558.370167 15.210798 BFGS: 53 13:30:20 -559.601053 15.003426 BFGS: 54 13:30:21 -560.790315 14.791621 BFGS: 55 13:30:21 -561.943926 14.581057 BFGS: 56 13:30:21 -563.056297 14.370377 BFGS: 57 13:30:21 -564.136155 14.154946 BFGS: 58 13:30:21 -565.175458 13.940618 BFGS: 59 13:30:21 -566.185067 13.722863 BFGS: 60 13:30:21 -567.155560 13.507089 BFGS: 61 13:30:21 -568.096048 13.289983 BFGS: 62 13:30:21 -569.000503 13.074490 BFGS: 63 13:30:21 -569.874581 12.857846 BFGS: 64 13:30:22 -570.715488 12.647726 BFGS: 65 13:30:22 -571.527136 12.430819 BFGS: 66 13:30:22 -572.307992 12.208232 BFGS: 67 13:30:22 -573.061854 11.986125 BFGS: 68 13:30:22 -573.788288 11.772506 BFGS: 69 13:30:22 -574.489485 11.548528 BFGS: 70 13:30:23 -575.165562 11.325318 BFGS: 71 13:30:23 -575.816468 11.106141 BFGS: 72 13:30:23 -576.444540 10.887860 BFGS: 73 13:30:23 -577.048184 10.663188 BFGS: 74 13:30:23 -577.631433 10.443290 BFGS: 75 13:30:23 -578.191172 10.218730 BFGS: 76 13:30:23 -578.734111 9.993472 BFGS: 77 13:30:23 -579.254820 9.772066 BFGS: 78 13:30:23 -579.759299 9.545088 BFGS: 79 13:30:23 -580.244305 9.318775 BFGS: 80 13:30:23 -580.712222 9.094039 BFGS: 81 13:30:23 -581.163474 8.869527 BFGS: 82 13:30:23 -581.598246 8.639082 BFGS: 83 13:30:23 -582.017887 8.409915 BFGS: 84 13:30:23 -582.422273 8.176430 BFGS: 85 13:30:24 -582.812272 7.943916 BFGS: 86 13:30:24 -583.189197 7.708519 BFGS: 87 13:30:24 -583.551221 7.469826 BFGS: 88 13:30:24 -583.901765 7.230608 BFGS: 89 13:30:24 -584.237252 6.985460 BFGS: 90 13:30:24 -584.562397 6.741823 BFGS: 91 13:30:24 -584.873121 6.490229 BFGS: 92 13:30:24 -585.173342 6.239608 BFGS: 93 13:30:24 -585.460523 5.983876 BFGS: 94 13:30:24 -585.736596 5.724947 BFGS: 95 13:30:24 -586.000549 5.459290 BFGS: 96 13:30:24 -586.253031 5.191230 BFGS: 97 13:30:24 -586.493963 4.916833 BFGS: 98 13:30:24 -586.723158 4.638324 BFGS: 99 13:30:24 -586.941087 4.353316 BFGS: 100 13:30:25 -587.147180 4.066913 BFGS: 101 13:30:25 -587.341965 3.773708 BFGS: 102 13:30:25 -587.524841 3.473141 BFGS: 103 13:30:25 -587.696126 3.166862 BFGS: 104 13:30:25 -587.855318 2.854488 BFGS: 105 13:30:25 -588.002771 2.546258 BFGS: 106 13:30:25 -588.138599 2.231798 BFGS: 107 13:30:25 -588.262337 1.895759 BFGS: 108 13:30:25 -588.373566 1.558585 BFGS: 109 13:30:25 -588.471953 1.354666 BFGS: 110 13:30:25 -588.557992 1.471912 BFGS: 111 13:30:25 -588.630899 1.578158 BFGS: 112 13:30:25 -588.691275 1.673434 BFGS: 113 13:30:25 -588.739540 1.742211 BFGS: 114 13:30:26 -588.777178 1.782309 BFGS: 115 13:30:26 -588.806860 1.775878 BFGS: 116 13:30:26 -588.835069 1.691892 BFGS: 117 13:30:26 -588.868192 1.489569 BFGS: 118 13:30:26 -588.909558 1.414489 BFGS: 119 13:30:26 -588.959721 1.114712 BFGS: 120 13:30:26 -589.005532 0.501458 BFGS: 121 13:30:26 -589.015501 0.150597 BFGS: 122 13:30:26 -589.016206 0.144242 BFGS: 123 13:30:26 -589.016588 0.122057 BFGS: 124 13:30:26 -589.016808 0.099278 BFGS: 125 13:30:27 -589.017172 0.068171 BFGS: 126 13:30:27 -589.017763 0.048131 BFGS: 127 13:30:27 -589.018179 0.042306 BFGS: 128 13:30:27 -589.018373 0.022095 BFGS: 129 13:30:27 -589.018465 0.021647 BFGS: 130 13:30:27 -589.018541 0.019279 BFGS: 131 13:30:27 -589.018563 0.009398 BFGS: 132 13:30:27 -589.018570 0.003059 BFGS: 133 13:30:27 -589.018571 0.001712 BFGS: 134 13:30:27 -589.018572 0.000640 BFGS: 135 13:30:27 -589.018572 0.000256 BFGS: 136 13:30:28 -589.018572 0.000126 BFGS: 137 13:30:28 -589.018572 0.000039 BFGS: 138 13:30:28 -589.018572 0.000023 BFGS: 139 13:30:28 -589.018572 0.000003 BFGS: 140 13:30:28 -589.018572 0.000001 BFGS: 141 13:30:28 -589.018572 0.000000 BFGS: 142 13:30:28 -589.018572 0.000000 BFGS: 143 13:30:28 -589.018572 0.000000 BFGS: 144 13:30:28 -589.018572 0.000000 BFGS: 145 13:30:28 -589.018572 0.000000 BFGS: 146 13:30:28 -589.018572 0.000000 BFGS: 147 13:30:28 -589.018572 0.000000 BFGS: 148 13:30:28 -589.018572 0.000000 Minimization converged after 148 steps. Maximum force component: 5.3054249122197125e-09 eV/Angstrom Maximum stress component: 7.83737228340825e-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 3.95083422e-35] [9.71280127e-01 2.02476637e-01 0.00000000e+00] [4.71280127e-01 2.97523363e-01 5.00000000e-01] [5.28719873e-01 7.02476637e-01 5.00000000e-01] [9.62382393e-01 5.98331991e-01 0.00000000e+00] [3.76176066e-02 4.01668009e-01 6.93835541e-36] [5.37617607e-01 9.83319910e-02 5.00000000e-01] [4.62382393e-01 9.01668009e-01 5.00000000e-01] [6.59023825e-01 9.83343461e-01 3.70280721e-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 3.53823800e-36] [3.54328343e-01 1.84471943e-01 0.00000000e+00] [8.54328343e-01 3.15528057e-01 5.00000000e-01] [1.45671657e-01 6.84471943e-01 5.00000000e-01] [6.73037061e-01 5.95055716e-01 3.03276395e-36] [3.26962939e-01 4.04944284e-01 0.00000000e+00] [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 5.96049104e-36] [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 1.73275214e-36] [8.32648059e-01 7.13606672e-01 5.00000000e-01] [1.67351941e-01 2.86393328e-01 5.00000000e-01]] cellpar = Cell([[8.512661365803382, 1.0581727099049582e-35, 0.0], [-1.2747353011125168e-35, 15.986679564630158, 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] [-4.41176257e-09 6.11387724e-10 0.00000000e+00] [ 4.41176257e-09 -6.11387724e-10 0.00000000e+00] [ 4.41176257e-09 6.11387724e-10 0.00000000e+00] [-4.41176257e-09 -6.11387724e-10 0.00000000e+00] [-3.04791402e-09 -5.24719382e-09 0.00000000e+00] [ 3.04791402e-09 5.24719382e-09 0.00000000e+00] [ 3.04791402e-09 -5.24719382e-09 0.00000000e+00] [-3.04791402e-09 5.24719382e-09 0.00000000e+00] [-3.87124468e-09 5.53383774e-10 0.00000000e+00] [ 3.87124468e-09 -5.53383774e-10 0.00000000e+00] [ 3.87124468e-09 5.53383774e-10 0.00000000e+00] [-3.87124468e-09 -5.53383774e-10 0.00000000e+00] [ 1.14978323e-09 -2.25473950e-09 0.00000000e+00] [-1.14978323e-09 2.25473950e-09 0.00000000e+00] [-1.14978323e-09 -2.25473950e-09 0.00000000e+00] [ 1.14978323e-09 2.25473950e-09 0.00000000e+00] [-4.31661790e-09 -3.90931732e-10 0.00000000e+00] [ 4.31661790e-09 3.90931732e-10 0.00000000e+00] [ 4.31661790e-09 -3.90931732e-10 0.00000000e+00] [-4.31661790e-09 3.90931732e-10 0.00000000e+00] [-4.44812136e-09 -1.01311059e-09 0.00000000e+00] [ 4.44812136e-09 1.01311059e-09 0.00000000e+00] [ 4.44812136e-09 -1.01311059e-09 0.00000000e+00] [-4.44812136e-09 1.01311059e-09 0.00000000e+00] [-5.30542491e-09 4.10449012e-09 0.00000000e+00] [ 5.30542491e-09 -4.10449012e-09 0.00000000e+00] [ 5.30542491e-09 4.10449012e-09 0.00000000e+00] [-5.30542491e-09 -4.10449012e-09 0.00000000e+00]] stress = [ 7.83737228e-11 3.73752896e-12 -1.07994233e-11 0.00000000e+00 0.00000000e+00 5.19824098e-47] 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