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: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== 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 14:39:02 -111.478843 1.175130 BFGS: 1 14:39:02 -111.705317 1.044974 BFGS: 2 14:39:02 -112.215364 0.651821 BFGS: 3 14:39:02 -112.496397 0.555374 BFGS: 4 14:39:02 -112.573928 0.564946 BFGS: 5 14:39:02 -112.595999 0.550286 BFGS: 6 14:39:02 -112.671952 0.486139 BFGS: 7 14:39:02 -112.740444 0.417381 BFGS: 8 14:39:02 -112.800351 0.347753 BFGS: 9 14:39:02 -112.850591 0.279275 BFGS: 10 14:39:02 -112.890978 0.215486 BFGS: 11 14:39:02 -112.922036 0.205007 BFGS: 12 14:39:02 -112.944710 0.187783 BFGS: 13 14:39:02 -112.960206 0.162953 BFGS: 14 14:39:02 -112.970138 0.138560 BFGS: 15 14:39:02 -112.975364 0.111692 BFGS: 16 14:39:02 -112.982481 0.088850 BFGS: 17 14:39:02 -112.986433 0.076945 BFGS: 18 14:39:02 -112.987890 0.060525 BFGS: 19 14:39:02 -112.988500 0.052592 BFGS: 20 14:39:02 -112.989547 0.044401 BFGS: 21 14:39:02 -112.991176 0.039327 BFGS: 22 14:39:02 -112.993055 0.042481 BFGS: 23 14:39:02 -112.994583 0.052652 BFGS: 24 14:39:02 -112.995835 0.063622 BFGS: 25 14:39:02 -112.997466 0.073557 BFGS: 26 14:39:03 -113.000492 0.082127 BFGS: 27 14:39:03 -113.005011 0.081695 BFGS: 28 14:39:03 -113.008920 0.066374 BFGS: 29 14:39:03 -113.010838 0.053087 BFGS: 30 14:39:03 -113.011926 0.058336 BFGS: 31 14:39:03 -113.012769 0.060101 BFGS: 32 14:39:03 -113.014028 0.068208 BFGS: 33 14:39:03 -113.016141 0.074331 BFGS: 34 14:39:03 -113.018191 0.072626 BFGS: 35 14:39:03 -113.019466 0.065035 BFGS: 36 14:39:03 -113.020419 0.056718 BFGS: 37 14:39:03 -113.021541 0.049088 BFGS: 38 14:39:03 -113.023402 0.056801 BFGS: 39 14:39:03 -113.026048 0.061534 BFGS: 40 14:39:04 -113.029630 0.074760 BFGS: 41 14:39:04 -113.032556 0.091114 BFGS: 42 14:39:04 -113.035213 0.092456 BFGS: 43 14:39:04 -113.038078 0.094440 BFGS: 44 14:39:04 -113.042668 0.107086 BFGS: 45 14:39:04 -113.047021 0.109208 BFGS: 46 14:39:04 -113.051157 0.105335 BFGS: 47 14:39:04 -113.055274 0.102984 BFGS: 48 14:39:04 -113.058348 0.099619 BFGS: 49 14:39:04 -113.062825 0.106825 BFGS: 50 14:39:04 -113.065581 0.117595 BFGS: 51 14:39:05 -113.070193 0.121887 BFGS: 52 14:39:05 -113.076035 0.121925 BFGS: 53 14:39:05 -113.082601 0.119755 BFGS: 54 14:39:05 -113.089575 0.116436 BFGS: 55 14:39:05 -113.096751 0.112512 BFGS: 56 14:39:05 -113.103978 0.108295 BFGS: 57 14:39:05 -113.111138 0.103997 BFGS: 58 14:39:05 -113.118132 0.110960 BFGS: 59 14:39:05 -113.124881 0.118521 BFGS: 60 14:39:05 -113.131320 0.126344 BFGS: 61 14:39:06 -113.137403 0.134369 BFGS: 62 14:39:06 -113.143102 0.142531 BFGS: 63 14:39:06 -113.148411 0.150765 BFGS: 64 14:39:06 -113.153350 0.158993 BFGS: 65 14:39:06 -113.157963 0.167133 BFGS: 66 14:39:06 -113.162324 0.175097 BFGS: 67 14:39:06 -113.166525 0.182797 BFGS: 68 14:39:06 -113.170672 0.190159 BFGS: 69 14:39:07 -113.174868 0.197129 BFGS: 70 14:39:07 -113.179200 0.203681 BFGS: 71 14:39:07 -113.183735 0.209812 BFGS: 72 14:39:07 -113.188517 0.215540 BFGS: 73 14:39:07 -113.193569 0.220895 BFGS: 74 14:39:07 -113.198900 0.225910 BFGS: 75 14:39:07 -113.204509 0.230621 BFGS: 76 14:39:07 -113.210386 0.235059 BFGS: 77 14:39:07 -113.216522 0.239253 BFGS: 78 14:39:07 -113.222902 0.243227 BFGS: 79 14:39:07 -113.229512 0.247001 BFGS: 80 14:39:08 -113.236339 0.250591 BFGS: 81 14:39:08 -113.243369 0.254010 BFGS: 82 14:39:08 -113.250589 0.257266 BFGS: 83 14:39:08 -113.257989 0.260367 BFGS: 84 14:39:08 -113.265557 0.263316 BFGS: 85 14:39:08 -113.273285 0.266116 BFGS: 86 14:39:08 -113.281164 0.268766 BFGS: 87 14:39:08 -113.289185 0.271264 BFGS: 88 14:39:08 -113.297343 0.273608 BFGS: 89 14:39:08 -113.305630 0.275792 BFGS: 90 14:39:08 -113.314041 0.277812 BFGS: 91 14:39:08 -113.322571 0.279661 BFGS: 92 14:39:08 -113.331215 0.281332 BFGS: 93 14:39:08 -113.339969 0.282818 BFGS: 94 14:39:08 -113.348829 0.284109 BFGS: 95 14:39:08 -113.357791 0.285199 BFGS: 96 14:39:08 -113.366852 0.286079 BFGS: 97 14:39:08 -113.376010 0.286739 BFGS: 98 14:39:08 -113.385261 0.287172 BFGS: 99 14:39:09 -113.394603 0.287369 BFGS: 100 14:39:09 -113.404033 0.287323 BFGS: 101 14:39:09 -113.413551 0.287026 BFGS: 102 14:39:09 -113.423153 0.286471 BFGS: 103 14:39:09 -113.432838 0.285652 BFGS: 104 14:39:09 -113.442604 0.284563 BFGS: 105 14:39:09 -113.452451 0.283200 BFGS: 106 14:39:09 -113.462376 0.281558 BFGS: 107 14:39:09 -113.472380 0.279634 BFGS: 108 14:39:09 -113.482460 0.277426 BFGS: 109 14:39:10 -113.492617 0.274931 BFGS: 110 14:39:10 -113.502849 0.272151 BFGS: 111 14:39:10 -113.513156 0.269083 BFGS: 112 14:39:10 -113.523538 0.265730 BFGS: 113 14:39:10 -113.533994 0.262092 BFGS: 114 14:39:10 -113.544524 0.258172 BFGS: 115 14:39:10 -113.555128 0.254905 BFGS: 116 14:39:10 -113.565804 0.259937 BFGS: 117 14:39:10 -113.576553 0.264714 BFGS: 118 14:39:10 -113.587375 0.269224 BFGS: 119 14:39:10 -113.598267 0.273443 BFGS: 120 14:39:10 -113.609230 0.277363 BFGS: 121 14:39:10 -113.620260 0.280955 BFGS: 122 14:39:10 -113.631362 0.284219 BFGS: 123 14:39:10 -113.642523 0.287110 BFGS: 124 14:39:10 -113.653757 0.289650 BFGS: 125 14:39:10 -113.665034 0.291757 BFGS: 126 14:39:10 -113.676395 0.293508 BFGS: 127 14:39:11 -113.687763 0.294738 BFGS: 128 14:39:11 -113.699252 0.295643 BFGS: 129 14:39:11 -113.710661 0.295874 BFGS: 130 14:39:11 -113.722304 0.295902 BFGS: 131 14:39:11 -113.733643 0.294966 BFGS: 132 14:39:11 -113.745537 0.294140 BFGS: 133 14:39:11 -113.756593 0.291835 BFGS: 134 14:39:11 -113.768884 0.290150 BFGS: 135 14:39:11 -113.779541 0.286524 BFGS: 136 14:39:11 -113.791861 0.283430 BFGS: 137 14:39:11 -113.802506 0.278813 BFGS: 138 14:39:11 -113.814341 0.273783 BFGS: 139 14:39:11 -113.825054 0.267972 BFGS: 140 14:39:11 -113.836490 0.260947 BFGS: 141 14:39:11 -113.847045 0.253564 BFGS: 142 14:39:11 -113.858144 0.244330 BFGS: 143 14:39:11 -113.868318 0.235013 BFGS: 144 14:39:11 -113.879026 0.223107 BFGS: 145 14:39:11 -113.888610 0.211383 BFGS: 146 14:39:11 -113.898788 0.195971 BFGS: 147 14:39:11 -113.907549 0.181023 BFGS: 148 14:39:11 -113.916996 0.160352 BFGS: 149 14:39:11 -113.924621 0.140379 BFGS: 150 14:39:11 -113.933134 0.108712 BFGS: 151 14:39:12 -113.939027 0.077083 BFGS: 152 14:39:12 -113.943704 0.062674 BFGS: 153 14:39:12 -113.947503 0.052915 BFGS: 154 14:39:12 -113.950656 0.043132 BFGS: 155 14:39:12 -113.953297 0.034895 BFGS: 156 14:39:12 -113.955165 0.028939 BFGS: 157 14:39:12 -113.956467 0.024295 BFGS: 158 14:39:12 -113.957144 0.018749 BFGS: 159 14:39:12 -113.957278 0.014733 BFGS: 160 14:39:12 -113.957352 0.012475 BFGS: 161 14:39:12 -113.957558 0.011622 BFGS: 162 14:39:12 -113.957678 0.013096 BFGS: 163 14:39:12 -113.957762 0.014426 BFGS: 164 14:39:12 -113.957832 0.014626 BFGS: 165 14:39:12 -113.957954 0.013585 BFGS: 166 14:39:12 -113.958120 0.011784 BFGS: 167 14:39:12 -113.958278 0.010951 BFGS: 168 14:39:12 -113.958373 0.014813 BFGS: 169 14:39:12 -113.958438 0.016323 BFGS: 170 14:39:12 -113.958515 0.016348 BFGS: 171 14:39:12 -113.958623 0.014812 BFGS: 172 14:39:12 -113.958750 0.011763 BFGS: 173 14:39:12 -113.958873 0.009191 BFGS: 174 14:39:12 -113.958984 0.008357 BFGS: 175 14:39:12 -113.959066 0.005392 BFGS: 176 14:39:12 -113.959105 0.003485 BFGS: 177 14:39:12 -113.959114 0.002771 BFGS: 178 14:39:13 -113.959115 0.002776 BFGS: 179 14:39:13 -113.959116 0.002701 BFGS: 180 14:39:13 -113.959118 0.002540 BFGS: 181 14:39:13 -113.959120 0.002376 BFGS: 182 14:39:13 -113.959121 0.002282 BFGS: 183 14:39:13 -113.959121 0.002256 BFGS: 184 14:39:13 -113.959122 0.002230 BFGS: 185 14:39:13 -113.959124 0.002149 BFGS: 186 14:39:13 -113.959127 0.001942 BFGS: 187 14:39:13 -113.959131 0.002113 BFGS: 188 14:39:13 -113.959134 0.002125 BFGS: 189 14:39:13 -113.959136 0.002035 BFGS: 190 14:39:13 -113.959139 0.001700 BFGS: 191 14:39:13 -113.959141 0.000946 BFGS: 192 14:39:13 -113.959142 0.000353 BFGS: 193 14:39:13 -113.959143 0.000133 BFGS: 194 14:39:13 -113.959143 0.000025 BFGS: 195 14:39:13 -113.959143 0.000003 BFGS: 196 14:39:13 -113.959143 0.000001 BFGS: 197 14:39:13 -113.959143 0.000000 BFGS: 198 14:39:13 -113.959143 0.000000 BFGS: 199 14:39:13 -113.959143 0.000000 Minimization converged after 199 steps. Maximum force component: 5.3080095609704084e-09 eV/Angstrom Maximum stress component: 2.705161388319256e-10 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] [1.42362694e-10 8.00000000e-01 0.00000000e+00] [1.00000000e+00 2.00000000e-01 1.27893785e-34] [5.00000000e-01 3.00000000e-01 5.00000000e-01] [5.00000000e-01 7.00000000e-01 5.00000000e-01] [5.49376100e-11 6.00000000e-01 0.00000000e+00] [1.00000000e+00 4.00000000e-01 0.00000000e+00] [5.00000000e-01 1.00000000e-01 5.00000000e-01] [5.00000000e-01 9.00000000e-01 5.00000000e-01] [6.68080748e-01 2.00286454e-11 3.03717779e-36] [3.31919252e-01 1.00000000e+00 0.00000000e+00] [8.31919252e-01 5.00000000e-01 5.00000000e-01] [1.68080748e-01 5.00000000e-01 5.00000000e-01] [6.68080748e-01 8.00000000e-01 0.00000000e+00] [3.31919252e-01 2.00000000e-01 6.57543767e-37] [8.31919252e-01 3.00000000e-01 5.00000000e-01] [1.68080748e-01 7.00000000e-01 5.00000000e-01] [6.68080748e-01 6.00000000e-01 0.00000000e+00] [3.31919252e-01 4.00000000e-01 5.60196527e-38] [8.31919252e-01 1.00000000e-01 5.00000000e-01] [1.68080748e-01 9.00000000e-01 5.00000000e-01] [6.68080748e-01 4.00000000e-01 0.00000000e+00] [3.31919252e-01 6.00000000e-01 7.54336765e-37] [8.31919252e-01 9.00000000e-01 5.00000000e-01] [1.68080748e-01 1.00000000e-01 5.00000000e-01] [6.68080748e-01 2.00000000e-01 0.00000000e+00] [3.31919252e-01 8.00000000e-01 4.60646131e-37] [8.31919252e-01 7.00000000e-01 5.00000000e-01] [1.68080748e-01 3.00000000e-01 5.00000000e-01]] cellpar = Cell([[8.643972896007345, 1.1311670906678523e-35, 0.0], [2.110488265196047e-35, 20.529371817776173, 0.0], [0.0, 0.0, 2.868690849116369]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.85478625e-09 2.31355583e-09 0.00000000e+00] [ 1.85478625e-09 -2.31355583e-09 0.00000000e+00] [ 1.85478625e-09 2.31355583e-09 0.00000000e+00] [-1.85478625e-09 -2.31355583e-09 0.00000000e+00] [ 1.07532161e-09 -5.30800956e-09 0.00000000e+00] [-1.07532161e-09 5.30800956e-09 0.00000000e+00] [-1.07532161e-09 -5.30800956e-09 0.00000000e+00] [ 1.07532161e-09 5.30800956e-09 0.00000000e+00] [-3.52303951e-09 -1.64154460e-09 0.00000000e+00] [ 3.52303951e-09 1.64154460e-09 0.00000000e+00] [ 3.52303951e-09 -1.64154460e-09 0.00000000e+00] [-3.52303951e-09 1.64154460e-09 0.00000000e+00] [ 2.33494185e-09 -3.21294749e-10 0.00000000e+00] [-2.33494185e-09 3.21294749e-10 0.00000000e+00] [-2.33494185e-09 -3.21294749e-10 0.00000000e+00] [ 2.33494185e-09 3.21294749e-10 0.00000000e+00] [-1.57960650e-09 1.53549144e-09 -1.76796723e-32] [ 1.57960650e-09 -1.53549144e-09 0.00000000e+00] [ 1.57960650e-09 1.53549144e-09 0.00000000e+00] [-1.57960650e-09 -1.53549144e-09 1.76796723e-32] [-1.87614677e-09 -9.20527251e-10 0.00000000e+00] [ 1.87614677e-09 9.20527251e-10 0.00000000e+00] [ 1.87614677e-09 -9.20527251e-10 0.00000000e+00] [-1.87614677e-09 9.20527251e-10 0.00000000e+00] [ 2.68990378e-09 2.73529438e-09 0.00000000e+00] [-2.68990378e-09 -2.73529438e-09 0.00000000e+00] [-2.68990378e-09 2.73529438e-09 0.00000000e+00] [ 2.68990378e-09 -2.73529438e-09 0.00000000e+00]] stress = [-2.70516139e-10 5.58924949e-13 1.79429249e-10 0.00000000e+00 0.00000000e+00 2.81340709e-46] energy per atom = -3.7986380896860035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP30_58_a2g_5g, while relaxed is AB2_oI6_71_a_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.