element(s): ['Au', 'Cu'] AFLOW prototype label: AB_oI40_74_5e_5e Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0749', '0.87332204', '10.101205', '0.77498935', '0.675153', '0.87483193', '0.57516893', '0.97365054', '0.27489507', '0.17506105', '0.37475932', '0.075451031', '0.47648355'] model name: EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0.25 0.97501065] [0. 0.25 0.074847 ] [0. 0.25 0.87516807] [0. 0.25 0.17483107] [0. 0.25 0.77634946] [0. 0.25 0.47510493] [0. 0.25 0.57493895] [0. 0.25 0.37524068] [0. 0.25 0.67454897] [0. 0.25 0.27351645]] spacegroup = 74 cell = [[3.5587, 0, 0], [0, 4.0749, 0], [0, 0, 41.1614]] ========================================= Step Time Energy fmax BFGS: 0 16:20:57 -151.562478 0.7994 BFGS: 1 16:20:58 -151.585743 0.7909 BFGS: 2 16:20:58 -151.681735 0.7531 BFGS: 3 16:20:58 -151.769277 0.7144 BFGS: 4 16:20:58 -151.848962 0.6747 BFGS: 5 16:20:58 -151.921257 0.6340 BFGS: 6 16:20:58 -151.986558 0.5923 BFGS: 7 16:20:58 -152.045157 0.5491 BFGS: 8 16:20:58 -152.097262 0.5044 BFGS: 9 16:20:58 -152.143092 0.4584 BFGS: 10 16:20:58 -152.182874 0.4113 BFGS: 11 16:20:58 -152.216837 0.3632 BFGS: 12 16:20:58 -152.245220 0.3146 BFGS: 13 16:20:58 -152.268287 0.2661 BFGS: 14 16:20:58 -152.286370 0.2411 BFGS: 15 16:20:58 -152.299950 0.2097 BFGS: 16 16:20:58 -152.309881 0.2621 BFGS: 17 16:20:59 -152.317593 0.3039 BFGS: 18 16:20:59 -152.325122 0.3187 BFGS: 19 16:20:59 -152.336172 0.3078 BFGS: 20 16:20:59 -152.343533 0.2760 BFGS: 21 16:20:59 -152.350534 0.2411 BFGS: 22 16:20:59 -152.360099 0.2117 BFGS: 23 16:20:59 -152.371758 0.1979 BFGS: 24 16:20:59 -152.385302 0.2185 BFGS: 25 16:20:59 -152.399985 0.2524 BFGS: 26 16:20:59 -152.415069 0.2785 BFGS: 27 16:20:59 -152.429299 0.2962 BFGS: 28 16:20:59 -152.443142 0.3079 BFGS: 29 16:20:59 -152.456878 0.3150 BFGS: 30 16:20:59 -152.470693 0.3185 BFGS: 31 16:20:59 -152.484645 0.3191 BFGS: 32 16:20:59 -152.498425 0.3173 BFGS: 33 16:20:59 -152.512103 0.3138 BFGS: 34 16:20:59 -152.525730 0.3089 BFGS: 35 16:20:59 -152.539339 0.3136 BFGS: 36 16:20:59 -152.552952 0.3188 BFGS: 37 16:20:59 -152.566579 0.3229 BFGS: 38 16:20:59 -152.580223 0.3261 BFGS: 39 16:20:59 -152.593881 0.3284 BFGS: 40 16:20:59 -152.607549 0.3300 BFGS: 41 16:20:59 -152.621217 0.3308 BFGS: 42 16:20:59 -152.634876 0.3310 BFGS: 43 16:20:59 -152.648516 0.3305 BFGS: 44 16:20:59 -152.662126 0.3295 BFGS: 45 16:21:00 -152.675694 0.3279 BFGS: 46 16:21:00 -152.689208 0.3258 BFGS: 47 16:21:00 -152.702657 0.3232 BFGS: 48 16:21:00 -152.716028 0.3201 BFGS: 49 16:21:00 -152.729310 0.3166 BFGS: 50 16:21:00 -152.742489 0.3126 BFGS: 51 16:21:00 -152.755553 0.3083 BFGS: 52 16:21:00 -152.768489 0.3035 BFGS: 53 16:21:00 -152.781285 0.2984 BFGS: 54 16:21:00 -152.793928 0.2928 BFGS: 55 16:21:00 -152.806408 0.2869 BFGS: 56 16:21:00 -152.818711 0.2807 BFGS: 57 16:21:00 -152.830828 0.2757 BFGS: 58 16:21:00 -152.842745 0.2733 BFGS: 59 16:21:00 -152.854451 0.2704 BFGS: 60 16:21:00 -152.865934 0.2670 BFGS: 61 16:21:00 -152.877184 0.2632 BFGS: 62 16:21:00 -152.888179 0.2588 BFGS: 63 16:21:00 -152.898918 0.2540 BFGS: 64 16:21:00 -152.909379 0.2487 BFGS: 65 16:21:01 -152.919525 0.2430 BFGS: 66 16:21:01 -152.929353 0.2369 BFGS: 67 16:21:01 -152.938851 0.2303 BFGS: 68 16:21:01 -152.948001 0.2234 BFGS: 69 16:21:01 -152.956802 0.2160 BFGS: 70 16:21:01 -152.965242 0.2081 BFGS: 71 16:21:01 -152.973319 0.1999 BFGS: 72 16:21:01 -152.980978 0.1912 BFGS: 73 16:21:01 -152.988276 0.1821 BFGS: 74 16:21:01 -152.995175 0.1725 BFGS: 75 16:21:01 -153.001656 0.1624 BFGS: 76 16:21:02 -153.007706 0.1518 BFGS: 77 16:21:02 -153.013310 0.1407 BFGS: 78 16:21:02 -153.018454 0.1290 BFGS: 79 16:21:02 -153.023121 0.1167 BFGS: 80 16:21:02 -153.027297 0.1037 BFGS: 81 16:21:02 -153.030965 0.0899 BFGS: 82 16:21:02 -153.034108 0.0751 BFGS: 83 16:21:02 -153.036709 0.0610 BFGS: 84 16:21:02 -153.038758 0.0545 BFGS: 85 16:21:02 -153.040274 0.0447 BFGS: 86 16:21:03 -153.041171 0.0444 BFGS: 87 16:21:03 -153.042506 0.0484 BFGS: 88 16:21:03 -153.044244 0.0508 BFGS: 89 16:21:03 -153.045207 0.0490 BFGS: 90 16:21:03 -153.045757 0.0448 BFGS: 91 16:21:03 -153.046002 0.0420 BFGS: 92 16:21:03 -153.046530 0.0364 BFGS: 93 16:21:03 -153.047119 0.0370 BFGS: 94 16:21:03 -153.047640 0.0385 BFGS: 95 16:21:03 -153.047879 0.0358 BFGS: 96 16:21:03 -153.048025 0.0339 BFGS: 97 16:21:03 -153.048245 0.0376 BFGS: 98 16:21:04 -153.048650 0.0422 BFGS: 99 16:21:04 -153.049245 0.0453 BFGS: 100 16:21:04 -153.049900 0.0437 BFGS: 101 16:21:04 -153.050518 0.0397 BFGS: 102 16:21:04 -153.051226 0.0368 BFGS: 103 16:21:04 -153.052247 0.0386 BFGS: 104 16:21:04 -153.053497 0.0380 BFGS: 105 16:21:04 -153.054617 0.0382 BFGS: 106 16:21:04 -153.055260 0.0339 BFGS: 107 16:21:04 -153.055671 0.0269 BFGS: 108 16:21:04 -153.056061 0.0171 BFGS: 109 16:21:04 -153.056387 0.0182 BFGS: 110 16:21:04 -153.056546 0.0177 BFGS: 111 16:21:05 -153.056602 0.0139 BFGS: 112 16:21:05 -153.056633 0.0088 BFGS: 113 16:21:05 -153.056654 0.0032 BFGS: 114 16:21:05 -153.056661 0.0010 BFGS: 115 16:21:05 -153.056662 0.0012 BFGS: 116 16:21:05 -153.056663 0.0011 BFGS: 117 16:21:05 -153.056663 0.0008 BFGS: 118 16:21:05 -153.056663 0.0003 BFGS: 119 16:21:05 -153.056663 0.0001 BFGS: 120 16:21:05 -153.056663 0.0001 BFGS: 121 16:21:05 -153.056663 0.0001 BFGS: 122 16:21:05 -153.056663 0.0001 BFGS: 123 16:21:05 -153.056663 0.0000 BFGS: 124 16:21:05 -153.056663 0.0000 BFGS: 125 16:21:05 -153.056663 0.0000 BFGS: 126 16:21:06 -153.056663 0.0000 BFGS: 127 16:21:06 -153.056663 0.0000 BFGS: 128 16:21:06 -153.056663 0.0000 BFGS: 129 16:21:06 -153.056663 0.0000 BFGS: 130 16:21:06 -153.056663 0.0000 BFGS: 131 16:21:06 -153.056663 0.0000 BFGS: 132 16:21:06 -153.056663 0.0000 BFGS: 133 16:21:06 -153.056663 0.0000 BFGS: 134 16:21:06 -153.056663 0.0000 BFGS: 135 16:21:06 -153.056663 0.0000 BFGS: 136 16:21:07 -153.056663 0.0000 BFGS: 137 16:21:07 -153.056663 0.0000 BFGS: 138 16:21:07 -153.056663 0.0000 BFGS: 139 16:21:07 -153.056663 0.0000 BFGS: 140 16:21:07 -153.056663 0.0000 BFGS: 141 16:21:07 -153.056663 0.0000 BFGS: 142 16:21:07 -153.056663 0.0000 BFGS: 143 16:21:07 -153.056663 0.0000 BFGS: 144 16:21:07 -153.056663 0.0000 BFGS: 145 16:21:07 -153.056663 0.0000 BFGS: 146 16:21:07 -153.056663 0.0000 BFGS: 147 16:21:07 -153.056663 0.0000 BFGS: 148 16:21:07 -153.056663 0.0000 BFGS: 149 16:21:07 -153.056663 0.0000 BFGS: 150 16:21:08 -153.056663 0.0000 BFGS: 151 16:21:08 -153.056663 0.0000 BFGS: 152 16:21:08 -153.056663 0.0000 BFGS: 153 16:21:08 -153.056663 0.0000 BFGS: 154 16:21:08 -153.056663 0.0000 BFGS: 155 16:21:08 -153.056663 0.0000 BFGS: 156 16:21:08 -153.056663 0.0000 BFGS: 157 16:21:08 -153.056663 0.0000 BFGS: 158 16:21:08 -153.056663 0.0000 BFGS: 159 16:21:08 -153.056663 0.0000 BFGS: 160 16:21:08 -153.056663 0.0000 BFGS: 161 16:21:08 -153.056663 0.0000 BFGS: 162 16:21:08 -153.056663 0.0000 BFGS: 163 16:21:08 -153.056663 0.0000 BFGS: 164 16:21:08 -153.056663 0.0000 BFGS: 165 16:21:08 -153.056663 0.0000 BFGS: 166 16:21:09 -153.056663 0.0000 BFGS: 167 16:21:09 -153.056663 0.0000 BFGS: 168 16:21:09 -153.056663 0.0000 BFGS: 169 16:21:09 -153.056663 0.0000 BFGS: 170 16:21:09 -153.056663 0.0000 BFGS: 171 16:21:09 -153.056663 0.0000 BFGS: 172 16:21:09 -153.056663 0.0000 BFGS: 173 16:21:09 -153.056663 0.0000 BFGS: 174 16:21:10 -153.056663 0.0000 BFGS: 175 16:21:10 -153.056663 0.0000 BFGS: 176 16:21:10 -153.056663 0.0000 BFGS: 177 16:21:10 -153.056663 0.0000 BFGS: 178 16:21:10 -153.056663 0.0000 BFGS: 179 16:21:10 -153.056663 0.0000 Minimization converged after 179 steps. Maximum force component: 1.0565322361671786e-08 eV/Angstrom Maximum stress component: 5.014923812071743e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[3.90375564e-36 2.50000000e-01 9.75002757e-01] [0.00000000e+00 7.50000000e-01 2.49972429e-02] [5.00000000e-01 7.50000000e-01 4.75002757e-01] [5.00000000e-01 2.50000000e-01 5.24997243e-01] [0.00000000e+00 2.50000000e-01 7.49886197e-02] [3.34275825e-38 7.50000000e-01 9.25011380e-01] [5.00000000e-01 7.50000000e-01 5.74988620e-01] [5.00000000e-01 2.50000000e-01 4.25011380e-01] [1.94330798e-36 2.50000000e-01 8.75009443e-01] [9.76211347e-37 7.50000000e-01 1.24990557e-01] [5.00000000e-01 7.50000000e-01 3.75009443e-01] [5.00000000e-01 2.50000000e-01 6.24990557e-01] [6.00048311e-37 2.50000000e-01 1.75181253e-01] [0.00000000e+00 7.50000000e-01 8.24818747e-01] [5.00000000e-01 7.50000000e-01 6.75181253e-01] [5.00000000e-01 2.50000000e-01 3.24818747e-01] [1.01024567e-37 2.50000000e-01 7.74914826e-01] [0.00000000e+00 7.50000000e-01 2.25085174e-01] [5.00000000e-01 7.50000000e-01 2.74914826e-01] [5.00000000e-01 2.50000000e-01 7.25085174e-01] [0.00000000e+00 2.50000000e-01 4.75001642e-01] [0.00000000e+00 7.50000000e-01 5.24998358e-01] [5.00000000e-01 7.50000000e-01 9.75001642e-01] [5.00000000e-01 2.50000000e-01 2.49983582e-02] [5.36315710e-38 2.50000000e-01 5.74997073e-01] [0.00000000e+00 7.50000000e-01 4.25002927e-01] [5.00000000e-01 7.50000000e-01 7.49970731e-02] [5.00000000e-01 2.50000000e-01 9.25002927e-01] [0.00000000e+00 2.50000000e-01 3.74991694e-01] [0.00000000e+00 7.50000000e-01 6.25008306e-01] [5.00000000e-01 7.50000000e-01 8.74991694e-01] [5.00000000e-01 2.50000000e-01 1.25008306e-01] [1.35979761e-37 2.50000000e-01 6.74781561e-01] [0.00000000e+00 7.50000000e-01 3.25218439e-01] [5.00000000e-01 7.50000000e-01 1.74781561e-01] [5.00000000e-01 2.50000000e-01 8.25218439e-01] [0.00000000e+00 2.50000000e-01 2.75058730e-01] [3.26374160e-37 7.50000000e-01 7.24941270e-01] [5.00000000e-01 7.50000000e-01 7.75058730e-01] [5.00000000e-01 2.50000000e-01 2.24941270e-01]] cellpar = Cell([[3.812041999860648, -9.064442468261604e-38, 0.0], [-4.198993511908611e-37, 3.8489364899092964, 0.0], [0.0, 0.0, 38.47572158202435]]) forces = [[-4.99237357e-32 1.89767220e-31 -8.40374138e-10] [-1.17467613e-32 -9.48836101e-32 8.40374138e-10] [-4.69870454e-32 1.89767220e-31 -8.40374138e-10] [-5.87338067e-32 -1.89767220e-31 8.40374138e-10] [ 0.00000000e+00 0.00000000e+00 1.70507392e-09] [ 1.17467613e-32 -2.79319699e-70 -1.70507392e-09] [ 3.67086292e-33 -8.72874059e-71 1.70507392e-09] [ 1.17467613e-32 -9.48836101e-32 -1.70507392e-09] [-2.34935227e-32 5.58639398e-70 2.42357917e-09] [ 2.93669033e-32 -6.98299247e-70 -2.42357917e-09] [-2.34935227e-32 5.58639398e-70 2.42357917e-09] [ 2.34935227e-32 -5.58639398e-70 -2.42357917e-09] [ 2.34935227e-32 1.89767220e-31 -5.70124388e-10] [-3.52402840e-32 -1.89767220e-31 5.70124388e-10] [ 2.34935227e-32 9.48836101e-32 -5.70124388e-10] [-3.52402840e-32 -1.89767220e-31 5.70124388e-10] [ 1.03513182e-68 -9.48836101e-32 -2.94231029e-09] [-1.03513182e-68 9.48836101e-32 2.94231029e-09] [ 0.00000000e+00 0.00000000e+00 -2.94231029e-09] [ 0.00000000e+00 0.00000000e+00 2.94231029e-09] [-1.03513182e-68 9.48836101e-32 3.52046549e-09] [ 1.03513182e-68 -9.48836101e-32 -3.52046549e-09] [-2.07026364e-68 1.89767220e-31 3.52046549e-09] [ 2.07026364e-68 -1.89767220e-31 -3.52046549e-09] [ 4.40503550e-33 -9.48836101e-32 3.98902639e-10] [-1.03513182e-68 9.48836101e-32 -3.98902639e-10] [ 1.03513182e-68 -9.48836101e-32 3.98902639e-10] [-1.03513182e-68 9.48836101e-32 -3.98902639e-10] [ 0.00000000e+00 0.00000000e+00 -6.08819108e-09] [-1.17467613e-32 2.79319699e-70 6.08819108e-09] [ 1.03513182e-68 -9.48836101e-32 -6.08819108e-09] [-1.17467613e-32 9.48836101e-32 6.08819108e-09] [-1.03513182e-68 9.48836101e-32 -2.04348825e-09] [ 1.03513182e-68 -9.48836101e-32 2.04348825e-09] [-1.03513182e-68 9.48836101e-32 -2.04348825e-09] [ 1.03513182e-68 -9.48836101e-32 2.04348825e-09] [ 0.00000000e+00 0.00000000e+00 1.05653224e-08] [ 0.00000000e+00 0.00000000e+00 -1.05653224e-08] [-1.03513182e-68 9.48836101e-32 1.05653224e-08] [ 1.03513182e-68 -9.48836101e-32 -1.05653224e-08]] stress = [ 5.01492381e-11 -4.10922401e-11 2.92738850e-11 0.00000000e+00 0.00000000e+00 1.00411758e-47] energy per atom = -3.8264190834310745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0