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_2004NISTretabulation_CuAgAu__MO_318213562153_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 16:21:08 -154.154806 0.5085 BFGS: 1 16:21:09 -154.170494 0.5035 BFGS: 2 16:21:09 -154.256265 0.4660 BFGS: 3 16:21:10 -154.310539 0.4247 BFGS: 4 16:21:10 -154.341431 0.3811 BFGS: 5 16:21:10 -154.360829 0.3374 BFGS: 6 16:21:10 -154.381212 0.3279 BFGS: 7 16:21:10 -154.406067 0.3147 BFGS: 8 16:21:10 -154.434336 0.2764 BFGS: 9 16:21:10 -154.463643 0.2832 BFGS: 10 16:21:10 -154.491041 0.2736 BFGS: 11 16:21:10 -154.513508 0.2458 BFGS: 12 16:21:10 -154.528441 0.1933 BFGS: 13 16:21:11 -154.534160 0.1403 BFGS: 14 16:21:11 -154.539081 0.1266 BFGS: 15 16:21:11 -154.545145 0.0940 BFGS: 16 16:21:11 -154.548151 0.0814 BFGS: 17 16:21:11 -154.549525 0.0560 BFGS: 18 16:21:11 -154.550192 0.0585 BFGS: 19 16:21:11 -154.550853 0.0641 BFGS: 20 16:21:11 -154.551452 0.0679 BFGS: 21 16:21:11 -154.551917 0.0677 BFGS: 22 16:21:11 -154.552266 0.0645 BFGS: 23 16:21:11 -154.552676 0.0596 BFGS: 24 16:21:12 -154.553407 0.0529 BFGS: 25 16:21:12 -154.554800 0.0529 BFGS: 26 16:21:12 -154.557099 0.0587 BFGS: 27 16:21:12 -154.559699 0.0764 BFGS: 28 16:21:12 -154.562113 0.0838 BFGS: 29 16:21:12 -154.564514 0.0833 BFGS: 30 16:21:12 -154.567054 0.0821 BFGS: 31 16:21:12 -154.569810 0.0834 BFGS: 32 16:21:13 -154.572757 0.0810 BFGS: 33 16:21:13 -154.575550 0.0799 BFGS: 34 16:21:13 -154.578203 0.0793 BFGS: 35 16:21:13 -154.580710 0.0773 BFGS: 36 16:21:13 -154.583064 0.0744 BFGS: 37 16:21:13 -154.585267 0.0708 BFGS: 38 16:21:13 -154.587331 0.0673 BFGS: 39 16:21:13 -154.589277 0.0657 BFGS: 40 16:21:14 -154.591131 0.0659 BFGS: 41 16:21:14 -154.592920 0.0686 BFGS: 42 16:21:14 -154.594668 0.0731 BFGS: 43 16:21:14 -154.596394 0.0767 BFGS: 44 16:21:14 -154.598114 0.0792 BFGS: 45 16:21:14 -154.599838 0.0806 BFGS: 46 16:21:14 -154.601569 0.0810 BFGS: 47 16:21:15 -154.603310 0.0803 BFGS: 48 16:21:15 -154.605057 0.0784 BFGS: 49 16:21:15 -154.606805 0.0754 BFGS: 50 16:21:15 -154.608547 0.0778 BFGS: 51 16:21:15 -154.610271 0.0801 BFGS: 52 16:21:15 -154.611968 0.0820 BFGS: 53 16:21:15 -154.613623 0.0834 BFGS: 54 16:21:15 -154.615225 0.0843 BFGS: 55 16:21:16 -154.616763 0.0847 BFGS: 56 16:21:16 -154.618233 0.0843 BFGS: 57 16:21:16 -154.619651 0.0829 BFGS: 58 16:21:16 -154.621108 0.0796 BFGS: 59 16:21:16 -154.622432 0.0752 BFGS: 60 16:21:17 -154.624431 0.0689 BFGS: 61 16:21:17 -154.626695 0.0737 BFGS: 62 16:21:17 -154.628481 0.0600 BFGS: 63 16:21:17 -154.630044 0.0570 BFGS: 64 16:21:17 -154.631422 0.0610 BFGS: 65 16:21:17 -154.632291 0.0643 BFGS: 66 16:21:17 -154.633038 0.0670 BFGS: 67 16:21:17 -154.633727 0.0693 BFGS: 68 16:21:18 -154.634384 0.0714 BFGS: 69 16:21:18 -154.635031 0.0731 BFGS: 70 16:21:18 -154.635699 0.0744 BFGS: 71 16:21:18 -154.636434 0.0752 BFGS: 72 16:21:18 -154.637304 0.0752 BFGS: 73 16:21:18 -154.638429 0.0741 BFGS: 74 16:21:18 -154.640059 0.0704 BFGS: 75 16:21:18 -154.642087 0.0627 BFGS: 76 16:21:18 -154.644297 0.0630 BFGS: 77 16:21:18 -154.646259 0.0729 BFGS: 78 16:21:18 -154.648223 0.0736 BFGS: 79 16:21:18 -154.650677 0.0661 BFGS: 80 16:21:18 -154.653880 0.0522 BFGS: 81 16:21:18 -154.656719 0.0573 BFGS: 82 16:21:19 -154.658340 0.0637 BFGS: 83 16:21:19 -154.659723 0.0656 BFGS: 84 16:21:19 -154.660993 0.0654 BFGS: 85 16:21:19 -154.662172 0.0637 BFGS: 86 16:21:19 -154.663260 0.0607 BFGS: 87 16:21:19 -154.664252 0.0565 BFGS: 88 16:21:19 -154.665139 0.0509 BFGS: 89 16:21:19 -154.665915 0.0436 BFGS: 90 16:21:19 -154.666576 0.0337 BFGS: 91 16:21:19 -154.667114 0.0205 BFGS: 92 16:21:20 -154.667436 0.0204 BFGS: 93 16:21:20 -154.667924 0.0169 BFGS: 94 16:21:20 -154.668076 0.0124 BFGS: 95 16:21:20 -154.668123 0.0087 BFGS: 96 16:21:20 -154.668142 0.0052 BFGS: 97 16:21:21 -154.668157 0.0013 BFGS: 98 16:21:21 -154.668161 0.0007 BFGS: 99 16:21:21 -154.668162 0.0006 BFGS: 100 16:21:21 -154.668162 0.0006 BFGS: 101 16:21:21 -154.668162 0.0005 BFGS: 102 16:21:21 -154.668162 0.0003 BFGS: 103 16:21:21 -154.668162 0.0002 BFGS: 104 16:21:21 -154.668162 0.0001 BFGS: 105 16:21:21 -154.668162 0.0000 BFGS: 106 16:21:22 -154.668162 0.0000 BFGS: 107 16:21:22 -154.668162 0.0000 BFGS: 108 16:21:22 -154.668162 0.0000 BFGS: 109 16:21:22 -154.668162 0.0000 BFGS: 110 16:21:22 -154.668162 0.0000 BFGS: 111 16:21:23 -154.668162 0.0000 Minimization converged after 111 steps. Maximum force component: 3.791712241580361e-09 eV/Angstrom Maximum stress component: 6.096832785134586e-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 = [[5.79026552e-36 2.50000000e-01 9.75026198e-01] [0.00000000e+00 7.50000000e-01 2.49738018e-02] [5.00000000e-01 7.50000000e-01 4.75026198e-01] [5.00000000e-01 2.50000000e-01 5.24973802e-01] [0.00000000e+00 2.50000000e-01 7.49229873e-02] [0.00000000e+00 7.50000000e-01 9.25077013e-01] [5.00000000e-01 7.50000000e-01 5.74922987e-01] [5.00000000e-01 2.50000000e-01 4.25077013e-01] [8.93326919e-37 2.50000000e-01 8.75153144e-01] [5.88148956e-38 7.50000000e-01 1.24846856e-01] [5.00000000e-01 7.50000000e-01 3.75153144e-01] [5.00000000e-01 2.50000000e-01 6.24846856e-01] [1.58691737e-36 2.50000000e-01 1.74995394e-01] [0.00000000e+00 7.50000000e-01 8.25004606e-01] [5.00000000e-01 7.50000000e-01 6.74995394e-01] [5.00000000e-01 2.50000000e-01 3.25004606e-01] [9.17539922e-37 2.50000000e-01 7.75197837e-01] [0.00000000e+00 7.50000000e-01 2.24802163e-01] [5.00000000e-01 7.50000000e-01 2.75197837e-01] [5.00000000e-01 2.50000000e-01 7.24802163e-01] [0.00000000e+00 2.50000000e-01 4.75025884e-01] [2.20219367e-37 7.50000000e-01 5.24974116e-01] [5.00000000e-01 7.50000000e-01 9.75025884e-01] [5.00000000e-01 2.50000000e-01 2.49741160e-02] [0.00000000e+00 2.50000000e-01 5.74919578e-01] [1.41231514e-37 7.50000000e-01 4.25080422e-01] [5.00000000e-01 7.50000000e-01 7.49195783e-02] [5.00000000e-01 2.50000000e-01 9.25080422e-01] [1.08090917e-37 2.50000000e-01 3.75109918e-01] [2.26192262e-37 7.50000000e-01 6.24890082e-01] [5.00000000e-01 7.50000000e-01 8.75109918e-01] [5.00000000e-01 2.50000000e-01 1.24890082e-01] [0.00000000e+00 2.50000000e-01 6.74573561e-01] [0.00000000e+00 7.50000000e-01 3.25426439e-01] [5.00000000e-01 7.50000000e-01 1.74573561e-01] [5.00000000e-01 2.50000000e-01 8.25426439e-01] [1.40779798e-36 2.50000000e-01 2.75016010e-01] [0.00000000e+00 7.50000000e-01 7.24983990e-01] [5.00000000e-01 7.50000000e-01 7.75016010e-01] [5.00000000e-01 2.50000000e-01 2.24983990e-01]] cellpar = Cell([[3.744073704127917, 4.724443053730503e-37, 0.0], [-2.36842108012817e-37, 3.9236614288534475, 0.0], [0.0, 0.0, 39.365411468621986]]) forces = [[ 0.00000000e+00 0.00000000e+00 7.35072348e-10] [ 0.00000000e+00 0.00000000e+00 -7.35072348e-10] [ 0.00000000e+00 0.00000000e+00 7.35072348e-10] [ 0.00000000e+00 0.00000000e+00 -7.35072348e-10] [ 4.67088699e-68 -7.73805777e-31 3.79171224e-09] [-4.67088699e-68 7.73805777e-31 -3.79171224e-09] [ 2.33544350e-68 -3.86902888e-31 3.79171224e-09] [-2.33544350e-68 3.86902888e-31 -3.79171224e-09] [-4.67088699e-68 7.73805777e-31 8.25508319e-10] [ 4.67088699e-68 -7.73805777e-31 -8.25508319e-10] [-2.33544350e-68 3.86902888e-31 8.25508319e-10] [ 2.33544350e-68 -3.86902888e-31 -8.25508319e-10] [-4.67088699e-68 7.73805777e-31 8.76649282e-10] [ 4.67088699e-68 -7.73805777e-31 -8.76649282e-10] [-2.33544350e-68 3.86902888e-31 8.76649282e-10] [ 2.33544350e-68 -3.86902888e-31 -8.76649282e-10] [ 0.00000000e+00 0.00000000e+00 -1.60189767e-09] [ 0.00000000e+00 0.00000000e+00 1.60189767e-09] [ 0.00000000e+00 0.00000000e+00 -1.60189767e-09] [ 0.00000000e+00 0.00000000e+00 1.60189767e-09] [ 0.00000000e+00 0.00000000e+00 2.51423678e-09] [ 0.00000000e+00 0.00000000e+00 -2.51423678e-09] [-1.16772175e-68 1.93451444e-31 2.51423678e-09] [ 1.16772175e-68 -1.93451444e-31 -2.51423678e-09] [ 0.00000000e+00 0.00000000e+00 2.05563052e-10] [ 0.00000000e+00 0.00000000e+00 -2.05563052e-10] [ 1.16772175e-68 -1.93451444e-31 2.05563052e-10] [-1.16772175e-68 1.93451444e-31 -2.05563052e-10] [-1.16772175e-68 1.93451444e-31 3.76892652e-09] [ 1.16772175e-68 -1.93451444e-31 -3.76892652e-09] [-1.16772175e-68 1.93451444e-31 3.76892652e-09] [ 1.16772175e-68 -1.93451444e-31 -3.76892652e-09] [ 1.16772175e-68 -1.93451444e-31 1.03303740e-09] [-1.16772175e-68 1.93451444e-31 -1.03303740e-09] [ 0.00000000e+00 0.00000000e+00 1.03303740e-09] [ 0.00000000e+00 0.00000000e+00 -1.03303740e-09] [ 1.16772175e-68 -1.93451444e-31 2.85326458e-09] [-1.16772175e-68 1.93451444e-31 -2.85326458e-09] [ 2.33544350e-68 -3.86902888e-31 2.85326458e-09] [-2.33544350e-68 3.86902888e-31 -2.85326458e-09]] stress = [-8.68501957e-13 -3.47391593e-11 6.09683279e-11 0.00000000e+00 0.00000000e+00 5.24402269e-35] energy per atom = -3.866704058529065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0