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 12:01:37 -151.562478 0.799413 BFGS: 1 12:01:37 -151.585743 0.790915 BFGS: 2 12:01:37 -151.681735 0.753140 BFGS: 3 12:01:37 -151.769277 0.714391 BFGS: 4 12:01:37 -151.848962 0.674697 BFGS: 5 12:01:37 -151.921257 0.633963 BFGS: 6 12:01:37 -151.986558 0.592312 BFGS: 7 12:01:38 -152.045157 0.549120 BFGS: 8 12:01:38 -152.097262 0.504397 BFGS: 9 12:01:38 -152.143092 0.458368 BFGS: 10 12:01:38 -152.182874 0.411252 BFGS: 11 12:01:38 -152.216837 0.363243 BFGS: 12 12:01:38 -152.245220 0.314566 BFGS: 13 12:01:38 -152.268287 0.266137 BFGS: 14 12:01:38 -152.286370 0.241081 BFGS: 15 12:01:38 -152.299950 0.209664 BFGS: 16 12:01:38 -152.309881 0.262148 BFGS: 17 12:01:38 -152.317593 0.303940 BFGS: 18 12:01:38 -152.325122 0.318679 BFGS: 19 12:01:38 -152.336172 0.307757 BFGS: 20 12:01:38 -152.343533 0.275976 BFGS: 21 12:01:38 -152.350534 0.241081 BFGS: 22 12:01:38 -152.360099 0.211719 BFGS: 23 12:01:39 -152.371758 0.197948 BFGS: 24 12:01:39 -152.385302 0.218467 BFGS: 25 12:01:39 -152.399985 0.252385 BFGS: 26 12:01:39 -152.415069 0.278456 BFGS: 27 12:01:39 -152.429299 0.296210 BFGS: 28 12:01:39 -152.443142 0.307916 BFGS: 29 12:01:39 -152.456878 0.315019 BFGS: 30 12:01:39 -152.470693 0.318502 BFGS: 31 12:01:39 -152.484645 0.319068 BFGS: 32 12:01:39 -152.498425 0.317312 BFGS: 33 12:01:39 -152.512103 0.313788 BFGS: 34 12:01:39 -152.525730 0.308909 BFGS: 35 12:01:39 -152.539339 0.313626 BFGS: 36 12:01:39 -152.552952 0.318753 BFGS: 37 12:01:39 -152.566579 0.322870 BFGS: 38 12:01:39 -152.580223 0.326063 BFGS: 39 12:01:40 -152.593881 0.328408 BFGS: 40 12:01:40 -152.607549 0.329972 BFGS: 41 12:01:40 -152.621217 0.330813 BFGS: 42 12:01:41 -152.634876 0.330984 BFGS: 43 12:01:41 -152.648516 0.330528 BFGS: 44 12:01:41 -152.662126 0.329485 BFGS: 45 12:01:41 -152.675694 0.327891 BFGS: 46 12:01:42 -152.689208 0.325779 BFGS: 47 12:01:42 -152.702657 0.323174 BFGS: 48 12:01:42 -152.716028 0.320099 BFGS: 49 12:01:42 -152.729310 0.316577 BFGS: 50 12:01:43 -152.742489 0.312626 BFGS: 51 12:01:43 -152.755553 0.308262 BFGS: 52 12:01:43 -152.768489 0.303500 BFGS: 53 12:01:44 -152.781285 0.298352 BFGS: 54 12:01:44 -152.793928 0.292831 BFGS: 55 12:01:45 -152.806408 0.286948 BFGS: 56 12:01:45 -152.818711 0.280712 BFGS: 57 12:01:46 -152.830828 0.275680 BFGS: 58 12:01:46 -152.842745 0.273303 BFGS: 59 12:01:46 -152.854451 0.270422 BFGS: 60 12:01:46 -152.865934 0.267046 BFGS: 61 12:01:46 -152.877184 0.263177 BFGS: 62 12:01:47 -152.888179 0.258834 BFGS: 63 12:01:47 -152.898918 0.254027 BFGS: 64 12:01:47 -152.909379 0.248733 BFGS: 65 12:01:48 -152.919525 0.243017 BFGS: 66 12:01:48 -152.929353 0.236881 BFGS: 67 12:01:48 -152.938851 0.230335 BFGS: 68 12:01:48 -152.948001 0.223362 BFGS: 69 12:01:48 -152.956802 0.215967 BFGS: 70 12:01:48 -152.965242 0.208147 BFGS: 71 12:01:49 -152.973319 0.199898 BFGS: 72 12:01:49 -152.980978 0.191234 BFGS: 73 12:01:49 -152.988276 0.182087 BFGS: 74 12:01:49 -152.995175 0.172468 BFGS: 75 12:01:49 -153.001656 0.162370 BFGS: 76 12:01:49 -153.007706 0.151777 BFGS: 77 12:01:50 -153.013310 0.140662 BFGS: 78 12:01:50 -153.018454 0.128984 BFGS: 79 12:01:50 -153.023121 0.116688 BFGS: 80 12:01:50 -153.027297 0.103694 BFGS: 81 12:01:50 -153.030965 0.089886 BFGS: 82 12:01:50 -153.034108 0.075084 BFGS: 83 12:01:50 -153.036709 0.060977 BFGS: 84 12:01:50 -153.038758 0.054465 BFGS: 85 12:01:50 -153.040274 0.044743 BFGS: 86 12:01:50 -153.041171 0.044407 BFGS: 87 12:01:50 -153.042506 0.048402 BFGS: 88 12:01:51 -153.044244 0.050772 BFGS: 89 12:01:51 -153.045207 0.049021 BFGS: 90 12:01:51 -153.045757 0.044801 BFGS: 91 12:01:51 -153.046002 0.041997 BFGS: 92 12:01:51 -153.046530 0.036350 BFGS: 93 12:01:51 -153.047119 0.036971 BFGS: 94 12:01:51 -153.047640 0.038453 BFGS: 95 12:01:51 -153.047879 0.035783 BFGS: 96 12:01:52 -153.048025 0.033934 BFGS: 97 12:01:52 -153.048245 0.037556 BFGS: 98 12:01:52 -153.048650 0.042171 BFGS: 99 12:01:52 -153.049245 0.045317 BFGS: 100 12:01:52 -153.049900 0.043728 BFGS: 101 12:01:52 -153.050518 0.039690 BFGS: 102 12:01:52 -153.051226 0.036848 BFGS: 103 12:01:53 -153.052247 0.038610 BFGS: 104 12:01:53 -153.053497 0.038023 BFGS: 105 12:01:53 -153.054617 0.038245 BFGS: 106 12:01:53 -153.055260 0.033890 BFGS: 107 12:01:53 -153.055671 0.026934 BFGS: 108 12:01:53 -153.056061 0.017147 BFGS: 109 12:01:53 -153.056387 0.018152 BFGS: 110 12:01:53 -153.056546 0.017735 BFGS: 111 12:01:54 -153.056602 0.013890 BFGS: 112 12:01:54 -153.056633 0.008842 BFGS: 113 12:01:54 -153.056654 0.003225 BFGS: 114 12:01:54 -153.056661 0.001049 BFGS: 115 12:01:54 -153.056662 0.001216 BFGS: 116 12:01:54 -153.056663 0.001138 BFGS: 117 12:01:54 -153.056663 0.000803 BFGS: 118 12:01:54 -153.056663 0.000314 BFGS: 119 12:01:54 -153.056663 0.000149 BFGS: 120 12:01:55 -153.056663 0.000127 BFGS: 121 12:01:55 -153.056663 0.000097 BFGS: 122 12:01:55 -153.056663 0.000066 BFGS: 123 12:01:55 -153.056663 0.000041 BFGS: 124 12:01:55 -153.056663 0.000028 BFGS: 125 12:01:55 -153.056663 0.000030 BFGS: 126 12:01:55 -153.056663 0.000024 BFGS: 127 12:01:55 -153.056663 0.000015 BFGS: 128 12:01:55 -153.056663 0.000008 BFGS: 129 12:01:55 -153.056663 0.000002 BFGS: 130 12:01:55 -153.056663 0.000000 BFGS: 131 12:01:56 -153.056663 0.000000 BFGS: 132 12:01:56 -153.056663 0.000000 BFGS: 133 12:01:56 -153.056663 0.000000 BFGS: 134 12:01:56 -153.056663 0.000000 BFGS: 135 12:01:56 -153.056663 0.000000 BFGS: 136 12:01:56 -153.056663 0.000000 BFGS: 137 12:01:57 -153.056663 0.000000 BFGS: 138 12:01:57 -153.056663 0.000000 BFGS: 139 12:01:57 -153.056663 0.000000 BFGS: 140 12:01:58 -153.056663 0.000000 BFGS: 141 12:01:58 -153.056663 0.000000 BFGS: 142 12:01:58 -153.056663 0.000000 BFGS: 143 12:01:58 -153.056663 0.000000 BFGS: 144 12:01:58 -153.056663 0.000000 BFGS: 145 12:01:58 -153.056663 0.000000 BFGS: 146 12:01:58 -153.056663 0.000000 BFGS: 147 12:01:59 -153.056663 0.000000 BFGS: 148 12:01:59 -153.056663 0.000000 BFGS: 149 12:01:59 -153.056663 0.000000 BFGS: 150 12:01:59 -153.056663 0.000000 BFGS: 151 12:01:59 -153.056663 0.000000 BFGS: 152 12:01:59 -153.056663 0.000000 BFGS: 153 12:01:59 -153.056663 0.000000 BFGS: 154 12:01:59 -153.056663 0.000000 BFGS: 155 12:01:59 -153.056663 0.000000 BFGS: 156 12:01:59 -153.056663 0.000000 BFGS: 157 12:02:00 -153.056663 0.000000 BFGS: 158 12:02:00 -153.056663 0.000000 BFGS: 159 12:02:00 -153.056663 0.000000 BFGS: 160 12:02:00 -153.056663 0.000000 BFGS: 161 12:02:00 -153.056663 0.000000 BFGS: 162 12:02:00 -153.056663 0.000000 BFGS: 163 12:02:00 -153.056663 0.000000 BFGS: 164 12:02:00 -153.056663 0.000000 BFGS: 165 12:02:00 -153.056663 0.000000 BFGS: 166 12:02:00 -153.056663 0.000000 BFGS: 167 12:02:01 -153.056663 0.000000 BFGS: 168 12:02:01 -153.056663 0.000000 BFGS: 169 12:02:01 -153.056663 0.000000 BFGS: 170 12:02:01 -153.056663 0.000000 BFGS: 171 12:02:01 -153.056663 0.000000 BFGS: 172 12:02:01 -153.056663 0.000000 BFGS: 173 12:02:02 -153.056663 0.000000 BFGS: 174 12:02:02 -153.056663 0.000000 BFGS: 175 12:02:02 -153.056663 0.000000 BFGS: 176 12:02:02 -153.056663 0.000000 BFGS: 177 12:02:02 -153.056663 0.000000 BFGS: 178 12:02:03 -153.056663 0.000000 BFGS: 179 12:02:03 -153.056663 0.000000 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