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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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 15:44:33 -154.154820 0.508531 BFGS: 1 15:44:33 -154.170508 0.503492 BFGS: 2 15:44:33 -154.256279 0.466015 BFGS: 3 15:44:33 -154.310553 0.424681 BFGS: 4 15:44:34 -154.341443 0.381079 BFGS: 5 15:44:35 -154.360840 0.337385 BFGS: 6 15:44:35 -154.381223 0.327871 BFGS: 7 15:44:36 -154.406078 0.314746 BFGS: 8 15:44:36 -154.434342 0.276450 BFGS: 9 15:44:36 -154.463649 0.283237 BFGS: 10 15:44:37 -154.491046 0.273652 BFGS: 11 15:44:37 -154.513514 0.245785 BFGS: 12 15:44:37 -154.528447 0.193363 BFGS: 13 15:44:38 -154.534167 0.140267 BFGS: 14 15:44:38 -154.539088 0.126592 BFGS: 15 15:44:38 -154.545153 0.094010 BFGS: 16 15:44:38 -154.548158 0.081425 BFGS: 17 15:44:38 -154.549533 0.056038 BFGS: 18 15:44:38 -154.550200 0.058485 BFGS: 19 15:44:38 -154.550861 0.064071 BFGS: 20 15:44:39 -154.551460 0.067892 BFGS: 21 15:44:39 -154.551925 0.067742 BFGS: 22 15:44:39 -154.552274 0.064490 BFGS: 23 15:44:39 -154.552684 0.059613 BFGS: 24 15:44:39 -154.553415 0.052929 BFGS: 25 15:44:40 -154.554807 0.052940 BFGS: 26 15:44:40 -154.557107 0.058727 BFGS: 27 15:44:40 -154.559706 0.076366 BFGS: 28 15:44:40 -154.562120 0.083849 BFGS: 29 15:44:40 -154.564521 0.083310 BFGS: 30 15:44:40 -154.567061 0.082137 BFGS: 31 15:44:41 -154.569817 0.083360 BFGS: 32 15:44:41 -154.572764 0.081049 BFGS: 33 15:44:41 -154.575557 0.079872 BFGS: 34 15:44:41 -154.578210 0.079259 BFGS: 35 15:44:41 -154.580717 0.077284 BFGS: 36 15:44:42 -154.583072 0.074360 BFGS: 37 15:44:42 -154.585275 0.070818 BFGS: 38 15:44:42 -154.587339 0.067293 BFGS: 39 15:44:42 -154.589285 0.065693 BFGS: 40 15:44:42 -154.591139 0.065877 BFGS: 41 15:44:42 -154.592928 0.068605 BFGS: 42 15:44:43 -154.594676 0.073130 BFGS: 43 15:44:43 -154.596402 0.076657 BFGS: 44 15:44:43 -154.598122 0.079158 BFGS: 45 15:44:43 -154.599846 0.080608 BFGS: 46 15:44:43 -154.601577 0.080985 BFGS: 47 15:44:43 -154.603317 0.080261 BFGS: 48 15:44:43 -154.605064 0.078405 BFGS: 49 15:44:43 -154.606813 0.075376 BFGS: 50 15:44:43 -154.608554 0.077845 BFGS: 51 15:44:43 -154.610278 0.080119 BFGS: 52 15:44:43 -154.611974 0.081981 BFGS: 53 15:44:43 -154.613630 0.083399 BFGS: 54 15:44:43 -154.615232 0.084324 BFGS: 55 15:44:43 -154.616770 0.084674 BFGS: 56 15:44:43 -154.618240 0.084303 BFGS: 57 15:44:43 -154.619658 0.082906 BFGS: 58 15:44:43 -154.621114 0.079637 BFGS: 59 15:44:43 -154.622438 0.075165 BFGS: 60 15:44:43 -154.624436 0.068857 BFGS: 61 15:44:43 -154.626700 0.073726 BFGS: 62 15:44:43 -154.628486 0.059992 BFGS: 63 15:44:43 -154.630050 0.057021 BFGS: 64 15:44:44 -154.631428 0.061037 BFGS: 65 15:44:44 -154.632297 0.064244 BFGS: 66 15:44:44 -154.633045 0.066964 BFGS: 67 15:44:44 -154.633734 0.069318 BFGS: 68 15:44:44 -154.634391 0.071348 BFGS: 69 15:44:44 -154.635038 0.073047 BFGS: 70 15:44:44 -154.635706 0.074358 BFGS: 71 15:44:44 -154.636440 0.075159 BFGS: 72 15:44:44 -154.637310 0.075223 BFGS: 73 15:44:44 -154.638435 0.074073 BFGS: 74 15:44:44 -154.640064 0.070377 BFGS: 75 15:44:44 -154.642091 0.062736 BFGS: 76 15:44:44 -154.644303 0.062976 BFGS: 77 15:44:44 -154.646264 0.072909 BFGS: 78 15:44:44 -154.648228 0.073614 BFGS: 79 15:44:44 -154.650679 0.066104 BFGS: 80 15:44:44 -154.653881 0.052216 BFGS: 81 15:44:44 -154.656721 0.057293 BFGS: 82 15:44:44 -154.658343 0.063635 BFGS: 83 15:44:44 -154.659727 0.065598 BFGS: 84 15:44:44 -154.660997 0.065379 BFGS: 85 15:44:44 -154.662176 0.063672 BFGS: 86 15:44:44 -154.663265 0.060714 BFGS: 87 15:44:44 -154.664257 0.056524 BFGS: 88 15:44:45 -154.665144 0.050958 BFGS: 89 15:44:45 -154.665920 0.043651 BFGS: 90 15:44:45 -154.666581 0.033735 BFGS: 91 15:44:45 -154.667120 0.020448 BFGS: 92 15:44:45 -154.667442 0.020401 BFGS: 93 15:44:45 -154.667930 0.016932 BFGS: 94 15:44:45 -154.668082 0.012384 BFGS: 95 15:44:45 -154.668130 0.008672 BFGS: 96 15:44:45 -154.668148 0.005209 BFGS: 97 15:44:45 -154.668163 0.001332 BFGS: 98 15:44:45 -154.668167 0.000735 BFGS: 99 15:44:45 -154.668168 0.000639 BFGS: 100 15:44:45 -154.668168 0.000561 BFGS: 101 15:44:45 -154.668168 0.000467 BFGS: 102 15:44:45 -154.668168 0.000340 BFGS: 103 15:44:45 -154.668168 0.000175 BFGS: 104 15:44:45 -154.668169 0.000105 BFGS: 105 15:44:45 -154.668169 0.000038 BFGS: 106 15:44:45 -154.668169 0.000010 BFGS: 107 15:44:45 -154.668169 0.000002 BFGS: 108 15:44:45 -154.668169 0.000000 BFGS: 109 15:44:45 -154.668169 0.000000 BFGS: 110 15:44:45 -154.668169 0.000000 BFGS: 111 15:44:45 -154.668169 0.000000 Minimization converged after 111 steps. Maximum force component: 3.782730984216243e-09 eV/Angstrom Maximum stress component: 6.073468648188595e-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 = [[0.00000000e+00 2.50000000e-01 9.75026198e-01] [0.00000000e+00 7.50000000e-01 2.49738019e-02] [5.00000000e-01 7.50000000e-01 4.75026198e-01] [5.00000000e-01 2.50000000e-01 5.24973802e-01] [2.03287054e-36 2.50000000e-01 7.49229877e-02] [0.00000000e+00 7.50000000e-01 9.25077012e-01] [5.00000000e-01 7.50000000e-01 5.74922988e-01] [5.00000000e-01 2.50000000e-01 4.25077012e-01] [0.00000000e+00 2.50000000e-01 8.75153143e-01] [1.88079029e-37 7.50000000e-01 1.24846857e-01] [5.00000000e-01 7.50000000e-01 3.75153143e-01] [5.00000000e-01 2.50000000e-01 6.24846857e-01] [8.74273923e-38 2.50000000e-01 1.74995394e-01] [8.14213487e-37 7.50000000e-01 8.25004606e-01] [5.00000000e-01 7.50000000e-01 6.74995394e-01] [5.00000000e-01 2.50000000e-01 3.25004606e-01] [5.78560756e-37 2.50000000e-01 7.75197839e-01] [0.00000000e+00 7.50000000e-01 2.24802161e-01] [5.00000000e-01 7.50000000e-01 2.75197839e-01] [5.00000000e-01 2.50000000e-01 7.24802161e-01] [4.31984174e-37 2.50000000e-01 4.75025884e-01] [7.47176646e-37 7.50000000e-01 5.24974116e-01] [5.00000000e-01 7.50000000e-01 9.75025884e-01] [5.00000000e-01 2.50000000e-01 2.49741161e-02] [1.22066594e-37 2.50000000e-01 5.74919579e-01] [1.64942291e-37 7.50000000e-01 4.25080421e-01] [5.00000000e-01 7.50000000e-01 7.49195787e-02] [5.00000000e-01 2.50000000e-01 9.25080421e-01] [3.25465178e-37 2.50000000e-01 3.75109917e-01] [0.00000000e+00 7.50000000e-01 6.24890083e-01] [5.00000000e-01 7.50000000e-01 8.75109917e-01] [5.00000000e-01 2.50000000e-01 1.24890083e-01] [2.23329589e-37 2.50000000e-01 6.74573564e-01] [0.00000000e+00 7.50000000e-01 3.25426436e-01] [5.00000000e-01 7.50000000e-01 1.74573564e-01] [5.00000000e-01 2.50000000e-01 8.25426436e-01] [0.00000000e+00 2.50000000e-01 2.75016006e-01] [5.64604630e-37 7.50000000e-01 7.24983994e-01] [5.00000000e-01 7.50000000e-01 7.75016006e-01] [5.00000000e-01 2.50000000e-01 2.24983994e-01]] cellpar = Cell([[3.744072934627455, 2.2444234870035993e-37, 0.0], [2.0277254069817665e-37, 3.923661489332387, 0.0], [0.0, 0.0, 39.3654118603855]]) forces = [[ 0.00000000e+00 0.00000000e+00 7.52644072e-10] [ 3.12420566e-70 6.04535772e-33 -7.52644072e-10] [-2.88432887e-33 -1.72904096e-70 7.52644072e-10] [ 2.34315425e-70 4.53401829e-33 -7.52644072e-10] [ 0.00000000e+00 0.00000000e+00 3.78273098e-09] [ 0.00000000e+00 0.00000000e+00 -3.78273098e-09] [ 3.12420566e-70 6.04535772e-33 3.78273098e-09] [ 0.00000000e+00 0.00000000e+00 -3.78273098e-09] [ 1.56210283e-70 3.02267886e-33 8.51574760e-10] [ 0.00000000e+00 0.00000000e+00 -8.51574760e-10] [ 1.56210283e-70 3.02267886e-33 8.51574760e-10] [ 0.00000000e+00 0.00000000e+00 -8.51574760e-10] [ 0.00000000e+00 0.00000000e+00 8.74691895e-10] [-3.12420566e-70 -6.04535772e-33 -8.74691895e-10] [ 3.12420566e-70 6.04535772e-33 8.74691895e-10] [ 0.00000000e+00 0.00000000e+00 -8.74691895e-10] [ 9.37261699e-70 1.81360732e-32 -1.60666054e-09] [-1.24968227e-69 -2.41814309e-32 1.60666054e-09] [ 0.00000000e+00 0.00000000e+00 -1.60666054e-09] [ 0.00000000e+00 0.00000000e+00 1.60666054e-09] [ 0.00000000e+00 0.00000000e+00 2.51836341e-09] [ 1.56210283e-70 3.02267886e-33 -2.51836341e-09] [ 0.00000000e+00 0.00000000e+00 2.51836341e-09] [ 1.56210283e-70 3.02267886e-33 -2.51836341e-09] [-1.56210283e-70 -3.02267886e-33 2.46426678e-10] [-1.56210283e-70 -3.02267886e-33 -2.46426678e-10] [ 1.95262854e-70 3.77834858e-33 2.46426678e-10] [ 0.00000000e+00 0.00000000e+00 -2.46426678e-10] [-1.56210283e-70 -3.02267886e-33 3.73283816e-09] [-1.56210283e-70 -3.02267886e-33 -3.73283816e-09] [-1.56210283e-70 -3.02267886e-33 3.73283816e-09] [ 0.00000000e+00 0.00000000e+00 -3.73283816e-09] [ 2.34315425e-70 4.53401829e-33 1.04269236e-09] [ 0.00000000e+00 0.00000000e+00 -1.04269236e-09] [ 2.73367996e-70 5.28968801e-33 1.04269236e-09] [-1.95262854e-71 -3.77834858e-34 -1.04269236e-09] [-3.27065280e-70 -6.32873387e-33 2.83435087e-09] [ 6.24841133e-70 1.20907154e-32 -2.83435087e-09] [-3.12420566e-70 -6.04535772e-33 2.83435087e-09] [ 6.24841133e-70 1.20907154e-32 -2.83435087e-09]] stress = [-6.87840791e-13 -3.44624320e-11 6.07346865e-11 0.00000000e+00 0.00000000e+00 -1.92040391e-48] energy per atom = -3.866704214262684 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0