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 12:01:41 -154.154806 0.508521 BFGS: 1 12:01:41 -154.170494 0.503483 BFGS: 2 12:01:41 -154.256265 0.466004 BFGS: 3 12:01:41 -154.310539 0.424670 BFGS: 4 12:01:41 -154.341431 0.381070 BFGS: 5 12:01:41 -154.360829 0.337377 BFGS: 6 12:01:41 -154.381212 0.327865 BFGS: 7 12:01:41 -154.406067 0.314737 BFGS: 8 12:01:42 -154.434336 0.276449 BFGS: 9 12:01:42 -154.463643 0.283234 BFGS: 10 12:01:42 -154.491041 0.273645 BFGS: 11 12:01:42 -154.513508 0.245775 BFGS: 12 12:01:42 -154.528441 0.193349 BFGS: 13 12:01:42 -154.534160 0.140260 BFGS: 14 12:01:42 -154.539081 0.126588 BFGS: 15 12:01:42 -154.545145 0.094011 BFGS: 16 12:01:42 -154.548151 0.081422 BFGS: 17 12:01:42 -154.549525 0.056034 BFGS: 18 12:01:42 -154.550192 0.058486 BFGS: 19 12:01:42 -154.550853 0.064072 BFGS: 20 12:01:42 -154.551452 0.067892 BFGS: 21 12:01:43 -154.551917 0.067742 BFGS: 22 12:01:43 -154.552266 0.064490 BFGS: 23 12:01:43 -154.552676 0.059613 BFGS: 24 12:01:43 -154.553407 0.052928 BFGS: 25 12:01:43 -154.554800 0.052941 BFGS: 26 12:01:43 -154.557099 0.058731 BFGS: 27 12:01:43 -154.559699 0.076369 BFGS: 28 12:01:43 -154.562113 0.083849 BFGS: 29 12:01:43 -154.564514 0.083307 BFGS: 30 12:01:43 -154.567054 0.082138 BFGS: 31 12:01:43 -154.569810 0.083358 BFGS: 32 12:01:43 -154.572757 0.081044 BFGS: 33 12:01:43 -154.575550 0.079873 BFGS: 34 12:01:43 -154.578203 0.079259 BFGS: 35 12:01:44 -154.580710 0.077283 BFGS: 36 12:01:44 -154.583064 0.074358 BFGS: 37 12:01:44 -154.585267 0.070815 BFGS: 38 12:01:44 -154.587331 0.067281 BFGS: 39 12:01:44 -154.589277 0.065696 BFGS: 40 12:01:44 -154.591131 0.065879 BFGS: 41 12:01:44 -154.592920 0.068614 BFGS: 42 12:01:44 -154.594668 0.073138 BFGS: 43 12:01:44 -154.596394 0.076664 BFGS: 44 12:01:44 -154.598114 0.079164 BFGS: 45 12:01:44 -154.599838 0.080612 BFGS: 46 12:01:44 -154.601569 0.080987 BFGS: 47 12:01:44 -154.603310 0.080261 BFGS: 48 12:01:45 -154.605057 0.078404 BFGS: 49 12:01:45 -154.606805 0.075373 BFGS: 50 12:01:45 -154.608547 0.077849 BFGS: 51 12:01:45 -154.610271 0.080122 BFGS: 52 12:01:45 -154.611968 0.081983 BFGS: 53 12:01:45 -154.613623 0.083401 BFGS: 54 12:01:45 -154.615225 0.084325 BFGS: 55 12:01:45 -154.616763 0.084673 BFGS: 56 12:01:45 -154.618233 0.084300 BFGS: 57 12:01:45 -154.619651 0.082902 BFGS: 58 12:01:45 -154.621108 0.079630 BFGS: 59 12:01:45 -154.622432 0.075158 BFGS: 60 12:01:45 -154.624431 0.068882 BFGS: 61 12:01:46 -154.626695 0.073724 BFGS: 62 12:01:46 -154.628481 0.059969 BFGS: 63 12:01:46 -154.630044 0.057027 BFGS: 64 12:01:46 -154.631422 0.061043 BFGS: 65 12:01:46 -154.632291 0.064250 BFGS: 66 12:01:46 -154.633038 0.066971 BFGS: 67 12:01:46 -154.633727 0.069324 BFGS: 68 12:01:46 -154.634384 0.071355 BFGS: 69 12:01:46 -154.635031 0.073053 BFGS: 70 12:01:47 -154.635699 0.074363 BFGS: 71 12:01:47 -154.636434 0.075163 BFGS: 72 12:01:47 -154.637304 0.075225 BFGS: 73 12:01:47 -154.638429 0.074072 BFGS: 74 12:01:47 -154.640059 0.070367 BFGS: 75 12:01:47 -154.642087 0.062718 BFGS: 76 12:01:47 -154.644297 0.063000 BFGS: 77 12:01:47 -154.646259 0.072914 BFGS: 78 12:01:48 -154.648223 0.073609 BFGS: 79 12:01:48 -154.650677 0.066084 BFGS: 80 12:01:48 -154.653880 0.052229 BFGS: 81 12:01:48 -154.656719 0.057337 BFGS: 82 12:01:48 -154.658340 0.063656 BFGS: 83 12:01:48 -154.659723 0.065609 BFGS: 84 12:01:48 -154.660993 0.065383 BFGS: 85 12:01:48 -154.662172 0.063671 BFGS: 86 12:01:48 -154.663260 0.060709 BFGS: 87 12:01:48 -154.664252 0.056515 BFGS: 88 12:01:48 -154.665139 0.050944 BFGS: 89 12:01:48 -154.665915 0.043632 BFGS: 90 12:01:48 -154.666576 0.033707 BFGS: 91 12:01:48 -154.667114 0.020451 BFGS: 92 12:01:48 -154.667436 0.020402 BFGS: 93 12:01:48 -154.667924 0.016929 BFGS: 94 12:01:48 -154.668076 0.012382 BFGS: 95 12:01:48 -154.668123 0.008668 BFGS: 96 12:01:49 -154.668142 0.005204 BFGS: 97 12:01:49 -154.668157 0.001330 BFGS: 98 12:01:49 -154.668161 0.000735 BFGS: 99 12:01:49 -154.668162 0.000639 BFGS: 100 12:01:49 -154.668162 0.000561 BFGS: 101 12:01:49 -154.668162 0.000467 BFGS: 102 12:01:49 -154.668162 0.000340 BFGS: 103 12:01:49 -154.668162 0.000175 BFGS: 104 12:01:49 -154.668162 0.000105 BFGS: 105 12:01:49 -154.668162 0.000038 BFGS: 106 12:01:49 -154.668162 0.000010 BFGS: 107 12:01:49 -154.668162 0.000002 BFGS: 108 12:01:49 -154.668162 0.000000 BFGS: 109 12:01:49 -154.668162 0.000000 BFGS: 110 12:01:49 -154.668162 0.000000 BFGS: 111 12:01:49 -154.668162 0.000000 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