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: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== 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 14:33:31 -107.047678 0.984550 BFGS: 1 14:33:31 -107.189889 0.899175 BFGS: 2 14:33:31 -107.580732 0.578371 BFGS: 3 14:33:31 -107.793834 0.253608 BFGS: 4 14:33:32 -107.836878 0.291632 BFGS: 5 14:33:32 -107.847545 0.285594 BFGS: 6 14:33:32 -107.935049 0.229709 BFGS: 7 14:33:32 -107.995451 0.218871 BFGS: 8 14:33:32 -108.037934 0.219518 BFGS: 9 14:33:32 -108.068610 0.220685 BFGS: 10 14:33:32 -108.092386 0.249542 BFGS: 11 14:33:32 -108.112747 0.268297 BFGS: 12 14:33:32 -108.131664 0.276429 BFGS: 13 14:33:32 -108.149399 0.272609 BFGS: 14 14:33:33 -108.166285 0.255410 BFGS: 15 14:33:33 -108.182466 0.223662 BFGS: 16 14:33:33 -108.198389 0.185378 BFGS: 17 14:33:33 -108.214361 0.180684 BFGS: 18 14:33:33 -108.230992 0.190755 BFGS: 19 14:33:33 -108.243628 0.173879 BFGS: 20 14:33:34 -108.255847 0.172006 BFGS: 21 14:33:34 -108.268841 0.170919 BFGS: 22 14:33:34 -108.281858 0.170933 BFGS: 23 14:33:34 -108.291006 0.172117 BFGS: 24 14:33:34 -108.298451 0.173370 BFGS: 25 14:33:34 -108.305272 0.173834 BFGS: 26 14:33:34 -108.313298 0.175001 BFGS: 27 14:33:34 -108.320450 0.177655 BFGS: 28 14:33:34 -108.325866 0.181903 BFGS: 29 14:33:34 -108.330418 0.187059 BFGS: 30 14:33:34 -108.333936 0.187763 BFGS: 31 14:33:35 -108.342315 0.185268 BFGS: 32 14:33:35 -108.350331 0.179593 BFGS: 33 14:33:35 -108.357680 0.172380 BFGS: 34 14:33:35 -108.364789 0.163483 BFGS: 35 14:33:35 -108.371354 0.154278 BFGS: 36 14:33:35 -108.377575 0.144888 BFGS: 37 14:33:36 -108.383517 0.135768 BFGS: 38 14:33:36 -108.389345 0.127027 BFGS: 39 14:33:36 -108.395159 0.128661 BFGS: 40 14:33:36 -108.400995 0.134339 BFGS: 41 14:33:37 -108.406840 0.138001 BFGS: 42 14:33:37 -108.412805 0.140153 BFGS: 43 14:33:37 -108.418851 0.141218 BFGS: 44 14:33:38 -108.424975 0.141461 BFGS: 45 14:33:38 -108.431229 0.141092 BFGS: 46 14:33:38 -108.437520 0.140251 BFGS: 47 14:33:38 -108.443877 0.142059 BFGS: 48 14:33:39 -108.450307 0.143831 BFGS: 49 14:33:39 -108.456806 0.145755 BFGS: 50 14:33:39 -108.463374 0.148259 BFGS: 51 14:33:39 -108.470009 0.150516 BFGS: 52 14:33:39 -108.476711 0.152523 BFGS: 53 14:33:39 -108.483476 0.154279 BFGS: 54 14:33:39 -108.490303 0.155779 BFGS: 55 14:33:40 -108.497185 0.157020 BFGS: 56 14:33:40 -108.504130 0.157986 BFGS: 57 14:33:40 -108.511131 0.158674 BFGS: 58 14:33:41 -108.518186 0.159067 BFGS: 59 14:33:41 -108.525290 0.159154 BFGS: 60 14:33:41 -108.532442 0.158911 BFGS: 61 14:33:41 -108.539635 0.158320 BFGS: 62 14:33:41 -108.546866 0.157351 BFGS: 63 14:33:41 -108.554124 0.155996 BFGS: 64 14:33:41 -108.561405 0.154180 BFGS: 65 14:33:41 -108.568723 0.152853 BFGS: 66 14:33:41 -108.576029 0.154840 BFGS: 67 14:33:41 -108.583368 0.156327 BFGS: 68 14:33:41 -108.590652 0.157219 BFGS: 69 14:33:42 -108.597990 0.157305 BFGS: 70 14:33:42 -108.605187 0.156491 BFGS: 71 14:33:42 -108.612560 0.154227 BFGS: 72 14:33:42 -108.619583 0.150544 BFGS: 73 14:33:42 -108.627157 0.143149 BFGS: 74 14:33:42 -108.632933 0.136551 BFGS: 75 14:33:42 -108.639411 0.118511 BFGS: 76 14:33:43 -108.644009 0.105246 BFGS: 77 14:33:43 -108.649387 0.094660 BFGS: 78 14:33:43 -108.653913 0.087320 BFGS: 79 14:33:43 -108.657692 0.079538 BFGS: 80 14:33:43 -108.660068 0.071932 BFGS: 81 14:33:43 -108.662013 0.066127 BFGS: 82 14:33:43 -108.665155 0.056721 BFGS: 83 14:33:43 -108.667091 0.050797 BFGS: 84 14:33:43 -108.668446 0.045113 BFGS: 85 14:33:44 -108.669212 0.041480 BFGS: 86 14:33:44 -108.670474 0.046415 BFGS: 87 14:33:44 -108.671417 0.047467 BFGS: 88 14:33:45 -108.672232 0.040664 BFGS: 89 14:33:45 -108.672743 0.028813 BFGS: 90 14:33:45 -108.673159 0.021974 BFGS: 91 14:33:45 -108.673530 0.024215 BFGS: 92 14:33:46 -108.673856 0.019584 BFGS: 93 14:33:46 -108.674103 0.017231 BFGS: 94 14:33:46 -108.674273 0.017698 BFGS: 95 14:33:46 -108.674385 0.017871 BFGS: 96 14:33:46 -108.674471 0.017850 BFGS: 97 14:33:46 -108.674556 0.017661 BFGS: 98 14:33:47 -108.674640 0.017305 BFGS: 99 14:33:47 -108.674700 0.016901 BFGS: 100 14:33:47 -108.674734 0.016590 BFGS: 101 14:33:47 -108.674763 0.016288 BFGS: 102 14:33:48 -108.674816 0.015693 BFGS: 103 14:33:48 -108.674925 0.014405 BFGS: 104 14:33:48 -108.675119 0.015198 BFGS: 105 14:33:48 -108.675415 0.021321 BFGS: 106 14:33:48 -108.675614 0.022879 BFGS: 107 14:33:49 -108.675745 0.020028 BFGS: 108 14:33:49 -108.675890 0.016869 BFGS: 109 14:33:49 -108.676092 0.014582 BFGS: 110 14:33:50 -108.676320 0.015598 BFGS: 111 14:33:50 -108.676477 0.018030 BFGS: 112 14:33:50 -108.676570 0.017487 BFGS: 113 14:33:50 -108.676669 0.017724 BFGS: 114 14:33:51 -108.676846 0.017126 BFGS: 115 14:33:51 -108.677110 0.014899 BFGS: 116 14:33:51 -108.677383 0.019306 BFGS: 117 14:33:51 -108.677551 0.019209 BFGS: 118 14:33:52 -108.677653 0.015703 BFGS: 119 14:33:52 -108.677813 0.016448 BFGS: 120 14:33:52 -108.677969 0.013727 BFGS: 121 14:33:52 -108.678167 0.007103 BFGS: 122 14:33:52 -108.678243 0.004320 BFGS: 123 14:33:52 -108.678257 0.002828 BFGS: 124 14:33:52 -108.678259 0.002755 BFGS: 125 14:33:52 -108.678265 0.002879 BFGS: 126 14:33:52 -108.678277 0.003171 BFGS: 127 14:33:52 -108.678297 0.003348 BFGS: 128 14:33:52 -108.678314 0.003088 BFGS: 129 14:33:52 -108.678321 0.001619 BFGS: 130 14:33:52 -108.678322 0.000906 BFGS: 131 14:33:52 -108.678322 0.000902 BFGS: 132 14:33:52 -108.678323 0.000876 BFGS: 133 14:33:53 -108.678324 0.000918 BFGS: 134 14:33:53 -108.678327 0.001209 BFGS: 135 14:33:53 -108.678330 0.001205 BFGS: 136 14:33:53 -108.678333 0.000742 BFGS: 137 14:33:53 -108.678333 0.000189 BFGS: 138 14:33:53 -108.678333 0.000013 BFGS: 139 14:33:53 -108.678333 0.000001 BFGS: 140 14:33:53 -108.678333 0.000000 BFGS: 141 14:33:53 -108.678333 0.000000 BFGS: 142 14:33:53 -108.678333 0.000000 BFGS: 143 14:33:53 -108.678333 0.000000 Minimization converged after 143 steps. Maximum force component: 1.0651368668361874e-09 eV/Angstrom Maximum stress component: 5.5631565917563806e-12 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] [9.69802541e-01 7.87962623e-01 1.42793176e-35] [3.01974589e-02 2.12037377e-01 0.00000000e+00] [5.30197459e-01 2.87962623e-01 5.00000000e-01] [4.69802541e-01 7.12037377e-01 5.00000000e-01] [3.08244302e-02 5.90592854e-01 1.52814266e-37] [9.69175570e-01 4.09407146e-01 1.08737819e-36] [4.69175570e-01 9.05928537e-02 5.00000000e-01] [5.30824430e-01 9.09407146e-01 5.00000000e-01] [6.90636961e-01 1.78360401e-02 0.00000000e+00] [3.09363039e-01 9.82163960e-01 6.58207960e-37] [8.09363039e-01 5.17836040e-01 5.00000000e-01] [1.90636961e-01 4.82163960e-01 5.00000000e-01] [6.75444838e-01 7.88674234e-01 7.17071069e-36] [3.24555162e-01 2.11325766e-01 0.00000000e+00] [8.24555162e-01 2.88674234e-01 5.00000000e-01] [1.75444838e-01 7.11325766e-01 5.00000000e-01] [6.28916088e-01 6.12237354e-01 8.49662010e-37] [3.71083912e-01 3.87762646e-01 0.00000000e+00] [8.71083912e-01 1.12237354e-01 5.00000000e-01] [1.28916088e-01 8.87762646e-01 5.00000000e-01] [6.77409400e-01 4.00656664e-01 0.00000000e+00] [3.22590600e-01 5.99343336e-01 3.61610947e-36] [8.22590600e-01 9.00656664e-01 5.00000000e-01] [1.77409400e-01 9.93433361e-02 5.00000000e-01] [6.63482062e-01 1.79109170e-01 8.29825543e-37] [3.36517938e-01 8.20890830e-01 0.00000000e+00] [8.36517938e-01 6.79109170e-01 5.00000000e-01] [1.63482062e-01 3.20890830e-01 5.00000000e-01]] cellpar = Cell([[9.734123611378495, 3.9181896045034e-36, 0.0], [2.539754388870494e-35, 17.896054513229778, 0.0], [0.0, 0.0, 2.9026374163759185]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.71905883e-10 -3.06425097e-10 0.00000000e+00] [ 1.71905883e-10 3.06425097e-10 -7.15555369e-32] [ 1.71905883e-10 -3.06425097e-10 3.57777684e-32] [-1.71905883e-10 3.06425097e-10 0.00000000e+00] [-2.41687640e-11 -3.25699790e-10 0.00000000e+00] [ 2.41687640e-11 3.25699790e-10 3.57777684e-32] [ 2.41687640e-11 -3.25699790e-10 3.57777684e-32] [-2.41687640e-11 3.25699790e-10 0.00000000e+00] [-6.89338620e-10 -1.06513687e-09 0.00000000e+00] [ 6.89338620e-10 1.06513687e-09 -3.57777684e-32] [ 6.89338620e-10 -1.06513687e-09 0.00000000e+00] [-6.89338620e-10 1.06513687e-09 0.00000000e+00] [-4.61596690e-10 -4.68352134e-11 0.00000000e+00] [ 4.61596690e-10 4.68352134e-11 8.94444211e-33] [ 4.61596690e-10 -4.68352134e-11 0.00000000e+00] [-4.61596690e-10 4.68352134e-11 0.00000000e+00] [-2.99196571e-10 -4.60959588e-11 2.86222147e-31] [ 2.99196571e-10 4.60959588e-11 7.15555369e-32] [ 2.99196571e-10 -4.60959588e-11 0.00000000e+00] [-2.99196571e-10 4.60959588e-11 -1.43111074e-31] [ 6.69347041e-10 9.42978638e-10 -1.43111074e-31] [-6.69347041e-10 -9.42978638e-10 -7.15555369e-32] [-6.69347041e-10 9.42978638e-10 1.07333305e-31] [ 6.69347041e-10 -9.42978638e-10 -7.15555369e-32] [ 3.59982348e-10 -7.80793019e-10 0.00000000e+00] [-3.59982348e-10 7.80793019e-10 4.47222105e-32] [-3.59982348e-10 -7.80793019e-10 0.00000000e+00] [ 3.59982348e-10 7.80793019e-10 0.00000000e+00]] stress = [ 6.17128085e-13 -8.23110000e-13 -5.56315659e-12 0.00000000e+00 0.00000000e+00 1.13210391e-33] energy per atom = -3.622611113239921 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0