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 13:40:04 -107.047678 0.9845 BFGS: 1 13:40:04 -107.189889 0.8992 BFGS: 2 13:40:04 -107.580732 0.5784 BFGS: 3 13:40:04 -107.793834 0.2536 BFGS: 4 13:40:04 -107.836878 0.2916 BFGS: 5 13:40:04 -107.847545 0.2856 BFGS: 6 13:40:04 -107.935049 0.2297 BFGS: 7 13:40:04 -107.995451 0.2189 BFGS: 8 13:40:04 -108.037934 0.2195 BFGS: 9 13:40:04 -108.068610 0.2207 BFGS: 10 13:40:04 -108.092386 0.2495 BFGS: 11 13:40:04 -108.112747 0.2683 BFGS: 12 13:40:04 -108.131664 0.2764 BFGS: 13 13:40:04 -108.149399 0.2726 BFGS: 14 13:40:04 -108.166285 0.2554 BFGS: 15 13:40:04 -108.182466 0.2237 BFGS: 16 13:40:04 -108.198389 0.1854 BFGS: 17 13:40:04 -108.214361 0.1807 BFGS: 18 13:40:04 -108.230992 0.1908 BFGS: 19 13:40:04 -108.243628 0.1739 BFGS: 20 13:40:04 -108.255847 0.1720 BFGS: 21 13:40:04 -108.268841 0.1709 BFGS: 22 13:40:04 -108.281858 0.1709 BFGS: 23 13:40:04 -108.291006 0.1721 BFGS: 24 13:40:04 -108.298451 0.1734 BFGS: 25 13:40:04 -108.305272 0.1738 BFGS: 26 13:40:04 -108.313298 0.1750 BFGS: 27 13:40:04 -108.320450 0.1777 BFGS: 28 13:40:04 -108.325866 0.1819 BFGS: 29 13:40:04 -108.330418 0.1871 BFGS: 30 13:40:04 -108.333936 0.1878 BFGS: 31 13:40:04 -108.342315 0.1853 BFGS: 32 13:40:04 -108.350331 0.1796 BFGS: 33 13:40:04 -108.357680 0.1724 BFGS: 34 13:40:04 -108.364789 0.1635 BFGS: 35 13:40:04 -108.371354 0.1543 BFGS: 36 13:40:04 -108.377575 0.1449 BFGS: 37 13:40:04 -108.383517 0.1358 BFGS: 38 13:40:04 -108.389345 0.1270 BFGS: 39 13:40:04 -108.395159 0.1287 BFGS: 40 13:40:04 -108.400995 0.1343 BFGS: 41 13:40:04 -108.406840 0.1380 BFGS: 42 13:40:04 -108.412805 0.1402 BFGS: 43 13:40:04 -108.418851 0.1412 BFGS: 44 13:40:04 -108.424975 0.1415 BFGS: 45 13:40:04 -108.431229 0.1411 BFGS: 46 13:40:04 -108.437520 0.1403 BFGS: 47 13:40:04 -108.443877 0.1421 BFGS: 48 13:40:04 -108.450307 0.1438 BFGS: 49 13:40:04 -108.456806 0.1458 BFGS: 50 13:40:04 -108.463374 0.1483 BFGS: 51 13:40:04 -108.470009 0.1505 BFGS: 52 13:40:04 -108.476711 0.1525 BFGS: 53 13:40:04 -108.483476 0.1543 BFGS: 54 13:40:04 -108.490303 0.1558 BFGS: 55 13:40:04 -108.497185 0.1570 BFGS: 56 13:40:04 -108.504130 0.1580 BFGS: 57 13:40:04 -108.511131 0.1587 BFGS: 58 13:40:04 -108.518186 0.1591 BFGS: 59 13:40:04 -108.525290 0.1592 BFGS: 60 13:40:04 -108.532442 0.1589 BFGS: 61 13:40:04 -108.539635 0.1583 BFGS: 62 13:40:04 -108.546866 0.1574 BFGS: 63 13:40:04 -108.554124 0.1560 BFGS: 64 13:40:04 -108.561405 0.1542 BFGS: 65 13:40:04 -108.568723 0.1529 BFGS: 66 13:40:04 -108.576029 0.1548 BFGS: 67 13:40:04 -108.583368 0.1563 BFGS: 68 13:40:05 -108.590652 0.1572 BFGS: 69 13:40:05 -108.597990 0.1573 BFGS: 70 13:40:05 -108.605187 0.1565 BFGS: 71 13:40:05 -108.612560 0.1542 BFGS: 72 13:40:05 -108.619583 0.1505 BFGS: 73 13:40:05 -108.627157 0.1431 BFGS: 74 13:40:05 -108.632933 0.1366 BFGS: 75 13:40:05 -108.639411 0.1185 BFGS: 76 13:40:05 -108.644009 0.1052 BFGS: 77 13:40:05 -108.649387 0.0947 BFGS: 78 13:40:05 -108.653913 0.0873 BFGS: 79 13:40:05 -108.657692 0.0795 BFGS: 80 13:40:05 -108.660068 0.0719 BFGS: 81 13:40:05 -108.662013 0.0661 BFGS: 82 13:40:05 -108.665155 0.0567 BFGS: 83 13:40:05 -108.667091 0.0508 BFGS: 84 13:40:05 -108.668446 0.0451 BFGS: 85 13:40:05 -108.669212 0.0415 BFGS: 86 13:40:05 -108.670474 0.0464 BFGS: 87 13:40:05 -108.671417 0.0475 BFGS: 88 13:40:05 -108.672232 0.0407 BFGS: 89 13:40:05 -108.672743 0.0288 BFGS: 90 13:40:05 -108.673159 0.0220 BFGS: 91 13:40:05 -108.673530 0.0242 BFGS: 92 13:40:05 -108.673856 0.0196 BFGS: 93 13:40:05 -108.674103 0.0172 BFGS: 94 13:40:05 -108.674273 0.0177 BFGS: 95 13:40:05 -108.674385 0.0179 BFGS: 96 13:40:05 -108.674471 0.0179 BFGS: 97 13:40:05 -108.674556 0.0177 BFGS: 98 13:40:05 -108.674640 0.0173 BFGS: 99 13:40:05 -108.674700 0.0169 BFGS: 100 13:40:05 -108.674734 0.0166 BFGS: 101 13:40:05 -108.674763 0.0163 BFGS: 102 13:40:05 -108.674816 0.0157 BFGS: 103 13:40:05 -108.674925 0.0144 BFGS: 104 13:40:05 -108.675119 0.0152 BFGS: 105 13:40:05 -108.675415 0.0213 BFGS: 106 13:40:05 -108.675614 0.0229 BFGS: 107 13:40:05 -108.675745 0.0200 BFGS: 108 13:40:05 -108.675890 0.0169 BFGS: 109 13:40:05 -108.676092 0.0146 BFGS: 110 13:40:05 -108.676320 0.0156 BFGS: 111 13:40:05 -108.676477 0.0180 BFGS: 112 13:40:05 -108.676570 0.0175 BFGS: 113 13:40:05 -108.676669 0.0177 BFGS: 114 13:40:05 -108.676846 0.0171 BFGS: 115 13:40:05 -108.677110 0.0149 BFGS: 116 13:40:05 -108.677383 0.0193 BFGS: 117 13:40:05 -108.677551 0.0192 BFGS: 118 13:40:05 -108.677653 0.0157 BFGS: 119 13:40:05 -108.677813 0.0164 BFGS: 120 13:40:05 -108.677969 0.0137 BFGS: 121 13:40:05 -108.678167 0.0071 BFGS: 122 13:40:05 -108.678243 0.0043 BFGS: 123 13:40:05 -108.678257 0.0028 BFGS: 124 13:40:05 -108.678259 0.0028 BFGS: 125 13:40:05 -108.678265 0.0029 BFGS: 126 13:40:05 -108.678277 0.0032 BFGS: 127 13:40:05 -108.678297 0.0033 BFGS: 128 13:40:05 -108.678314 0.0031 BFGS: 129 13:40:05 -108.678321 0.0016 BFGS: 130 13:40:05 -108.678322 0.0009 BFGS: 131 13:40:05 -108.678322 0.0009 BFGS: 132 13:40:05 -108.678323 0.0009 BFGS: 133 13:40:05 -108.678324 0.0009 BFGS: 134 13:40:05 -108.678327 0.0012 BFGS: 135 13:40:05 -108.678330 0.0012 BFGS: 136 13:40:05 -108.678333 0.0007 BFGS: 137 13:40:05 -108.678333 0.0002 BFGS: 138 13:40:05 -108.678333 0.0000 BFGS: 139 13:40:05 -108.678333 0.0000 BFGS: 140 13:40:05 -108.678333 0.0000 BFGS: 141 13:40:05 -108.678333 0.0000 BFGS: 142 13:40:05 -108.678333 0.0000 BFGS: 143 13:40:05 -108.678333 0.0000 Minimization converged after 143 steps. Maximum force component: 1.065148118361073e-09 eV/Angstrom Maximum stress component: 5.565018586054417e-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 0.00000000e+00] [3.01974589e-02 2.12037377e-01 3.92144915e-35] [5.30197459e-01 2.87962623e-01 5.00000000e-01] [4.69802541e-01 7.12037377e-01 5.00000000e-01] [3.08244302e-02 5.90592854e-01 1.15198446e-36] [9.69175570e-01 4.09407146e-01 2.02124761e-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 2.09458400e-36] [8.09363039e-01 5.17836040e-01 5.00000000e-01] [1.90636961e-01 4.82163960e-01 5.00000000e-01] [6.75444838e-01 7.88674234e-01 2.68021896e-36] [3.24555162e-01 2.11325766e-01 1.12259711e-36] [8.24555162e-01 2.88674234e-01 5.00000000e-01] [1.75444838e-01 7.11325766e-01 5.00000000e-01] [6.28916088e-01 6.12237354e-01 0.00000000e+00] [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 4.89069576e-37] [3.22590600e-01 5.99343336e-01 4.52473490e-37] [8.22590600e-01 9.00656664e-01 5.00000000e-01] [1.77409400e-01 9.93433361e-02 5.00000000e-01] [6.63482062e-01 1.79109170e-01 5.86276373e-37] [3.36517938e-01 8.20890830e-01 1.99026174e-36] [8.36517938e-01 6.79109170e-01 5.00000000e-01] [1.63482062e-01 3.20890830e-01 5.00000000e-01]] cellpar = Cell([[9.7341236113785, 8.390853540355109e-37, 0.0], [-1.0250459505015731e-35, 17.896054513229814, 0.0], [0.0, 0.0, 2.9026374163759097]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.71906257e-10 -3.06424628e-10 3.57777684e-32] [ 1.71906257e-10 3.06424628e-10 -3.57777684e-32] [ 1.71906257e-10 -3.06424628e-10 2.12430500e-32] [-1.71906257e-10 3.06424628e-10 -7.15555369e-32] [-2.41617731e-11 -3.25693409e-10 -2.23611053e-33] [ 2.41617731e-11 3.25693409e-10 0.00000000e+00] [ 2.41617731e-11 -3.25693409e-10 0.00000000e+00] [-2.41617731e-11 3.25693409e-10 0.00000000e+00] [-6.89329305e-10 -1.06514812e-09 0.00000000e+00] [ 6.89329305e-10 1.06514812e-09 0.00000000e+00] [ 6.89329305e-10 -1.06514812e-09 -3.25633596e-32] [-6.89329305e-10 1.06514812e-09 0.00000000e+00] [-4.61587636e-10 -4.68344216e-11 -3.57777684e-32] [ 4.61587636e-10 4.68344216e-11 0.00000000e+00] [ 4.61587636e-10 -4.68344216e-11 1.78888842e-32] [-4.61587636e-10 4.68344216e-11 7.15555369e-32] [-2.99217506e-10 -4.60980625e-11 7.15555369e-32] [ 2.99217506e-10 4.60980625e-11 -1.43111074e-31] [ 2.99217506e-10 -4.60980625e-11 1.43111074e-31] [-2.99217506e-10 4.60980625e-11 -7.52940342e-32] [ 6.69358540e-10 9.42974411e-10 3.13055474e-32] [-6.69358540e-10 -9.42974411e-10 7.15555369e-32] [-6.69358540e-10 9.42974411e-10 -7.15555369e-32] [ 6.69358540e-10 -9.42974411e-10 0.00000000e+00] [ 3.59974810e-10 -7.80769912e-10 -8.94444211e-33] [-3.59974810e-10 7.80769912e-10 3.57777684e-32] [-3.59974810e-10 -7.80769912e-10 -3.20392711e-32] [ 3.59974810e-10 7.80769912e-10 0.00000000e+00]] stress = [ 6.16802250e-13 -8.23105608e-13 -5.56501859e-12 0.00000000e+00 0.00000000e+00 4.52841565e-33] energy per atom = -3.622611113239919 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0