element(s): ['Cu', 'Zr'] AFLOW prototype label: A10B7_oC68_64_f2g_adef Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.7444', '0.73436961', '0.73651957', '0.69042391', '0.229515', '0.39415928', '0.10062714', '0.1897724', '0.30366306', '0.35551463', '0.47559269', '0.20499853', '0.14478864', '0.20513907', '0.0081344611'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0.39415928 0.10062714] [0.85551463 0.97559269 0.20499853] [0.64478864 0.70513907 0.00813446] [0. 0. 0. ] [0.69042391 0. 0. ] [0.25 0.229515 0.25 ] [0. 0.1897724 0.30366306]] spacegroup = 64 cell = [[12.7444, 0, 0], [0, 9.3591, 0], [0, 0, 9.3865]] ========================================= Step Time Energy fmax BFGS: 0 15:52:17 -367.189151 0.846451 BFGS: 1 15:52:18 -367.288248 0.847582 BFGS: 2 15:52:18 -367.624055 0.847291 BFGS: 3 15:52:19 -367.872397 0.841196 BFGS: 4 15:52:19 -368.054322 0.830252 BFGS: 5 15:52:20 -368.188622 0.815338 BFGS: 6 15:52:21 -368.291789 0.797268 BFGS: 7 15:52:21 -368.377349 0.776795 BFGS: 8 15:52:22 -368.454942 0.754554 BFGS: 9 15:52:23 -368.530287 0.731054 BFGS: 10 15:52:24 -368.606104 0.706669 BFGS: 11 15:52:24 -368.683287 0.681668 BFGS: 12 15:52:24 -368.761768 0.656253 BFGS: 13 15:52:25 -368.840993 0.630573 BFGS: 14 15:52:26 -368.920224 0.604759 BFGS: 15 15:52:26 -368.998679 0.578919 BFGS: 16 15:52:27 -369.075667 0.553166 BFGS: 17 15:52:28 -369.150517 0.527560 BFGS: 18 15:52:28 -369.222780 0.502187 BFGS: 19 15:52:29 -369.292092 0.477110 BFGS: 20 15:52:30 -369.358256 0.452394 BFGS: 21 15:52:30 -369.421154 0.428090 BFGS: 22 15:52:31 -369.480741 0.404242 BFGS: 23 15:52:31 -369.537022 0.380888 BFGS: 24 15:52:32 -369.590034 0.358061 BFGS: 25 15:52:32 -369.639826 0.335782 BFGS: 26 15:52:33 -369.686464 0.344117 BFGS: 27 15:52:33 -369.730022 0.354472 BFGS: 28 15:52:33 -369.770580 0.358393 BFGS: 29 15:52:34 -369.808233 0.355004 BFGS: 30 15:52:34 -369.843087 0.343141 BFGS: 31 15:52:35 -369.875263 0.321162 BFGS: 32 15:52:35 -369.904917 0.286596 BFGS: 33 15:52:35 -369.932267 0.235211 BFGS: 34 15:52:35 -369.957651 0.175308 BFGS: 35 15:52:35 -369.979737 0.180661 BFGS: 36 15:52:35 -369.996119 0.200963 BFGS: 37 15:52:36 -370.017550 0.186899 BFGS: 38 15:52:36 -370.032129 0.177778 BFGS: 39 15:52:36 -370.048143 0.178236 BFGS: 40 15:52:37 -370.067440 0.161637 BFGS: 41 15:52:37 -370.079436 0.142039 BFGS: 42 15:52:38 -370.088715 0.121878 BFGS: 43 15:52:38 -370.095492 0.101567 BFGS: 44 15:52:38 -370.099484 0.081500 BFGS: 45 15:52:39 -370.100723 0.072684 BFGS: 46 15:52:39 -370.101704 0.069901 BFGS: 47 15:52:40 -370.103188 0.070799 BFGS: 48 15:52:40 -370.104210 0.075111 BFGS: 49 15:52:40 -370.105147 0.079997 BFGS: 50 15:52:41 -370.106249 0.083408 BFGS: 51 15:52:41 -370.108062 0.084555 BFGS: 52 15:52:42 -370.110734 0.080906 BFGS: 53 15:52:42 -370.113723 0.082169 BFGS: 54 15:52:43 -370.116696 0.093140 BFGS: 55 15:52:43 -370.119841 0.096084 BFGS: 56 15:52:44 -370.123232 0.095084 BFGS: 57 15:52:44 -370.126887 0.092466 BFGS: 58 15:52:45 -370.130778 0.089254 BFGS: 59 15:52:46 -370.134851 0.085865 BFGS: 60 15:52:46 -370.139046 0.082477 BFGS: 61 15:52:47 -370.143314 0.079170 BFGS: 62 15:52:48 -370.147597 0.075982 BFGS: 63 15:52:48 -370.151866 0.072920 BFGS: 64 15:52:49 -370.156085 0.069979 BFGS: 65 15:52:49 -370.160252 0.067143 BFGS: 66 15:52:50 -370.164346 0.064386 BFGS: 67 15:52:50 -370.168342 0.062316 BFGS: 68 15:52:51 -370.172227 0.061688 BFGS: 69 15:52:52 -370.175987 0.063311 BFGS: 70 15:52:53 -370.179613 0.064638 BFGS: 71 15:52:53 -370.183091 0.065138 BFGS: 72 15:52:54 -370.186378 0.064743 BFGS: 73 15:52:54 -370.189463 0.063389 BFGS: 74 15:52:54 -370.192319 0.060996 BFGS: 75 15:52:55 -370.194915 0.057456 BFGS: 76 15:52:55 -370.197209 0.052609 BFGS: 77 15:52:55 -370.199168 0.046190 BFGS: 78 15:52:55 -370.200733 0.037693 BFGS: 79 15:52:55 -370.201826 0.025874 BFGS: 80 15:52:56 -370.202279 0.016561 BFGS: 81 15:52:56 -370.202615 0.017499 BFGS: 82 15:52:56 -370.203120 0.019735 BFGS: 83 15:52:56 -370.203392 0.021221 BFGS: 84 15:52:56 -370.203649 0.022274 BFGS: 85 15:52:56 -370.204044 0.023142 BFGS: 86 15:52:56 -370.204825 0.023914 BFGS: 87 15:52:56 -370.205969 0.023916 BFGS: 88 15:52:56 -370.206978 0.022644 BFGS: 89 15:52:56 -370.207514 0.020676 BFGS: 90 15:52:56 -370.207688 0.021232 BFGS: 91 15:52:56 -370.207852 0.022197 BFGS: 92 15:52:56 -370.208054 0.021802 BFGS: 93 15:52:57 -370.208252 0.019763 BFGS: 94 15:52:57 -370.208386 0.017211 BFGS: 95 15:52:57 -370.208482 0.017236 BFGS: 96 15:52:57 -370.208585 0.017374 BFGS: 97 15:52:57 -370.208715 0.017040 BFGS: 98 15:52:57 -370.208855 0.015905 BFGS: 99 15:52:57 -370.208972 0.014146 BFGS: 100 15:52:57 -370.209048 0.013747 BFGS: 101 15:52:58 -370.209093 0.014146 BFGS: 102 15:52:58 -370.209125 0.014029 BFGS: 103 15:52:58 -370.209166 0.013488 BFGS: 104 15:52:58 -370.209237 0.012341 BFGS: 105 15:52:58 -370.209365 0.010368 BFGS: 106 15:52:58 -370.209558 0.011885 BFGS: 107 15:52:58 -370.209787 0.014184 BFGS: 108 15:52:58 -370.210000 0.012909 BFGS: 109 15:52:58 -370.210172 0.008724 BFGS: 110 15:52:59 -370.210291 0.006550 BFGS: 111 15:52:59 -370.210351 0.004997 BFGS: 112 15:52:59 -370.210373 0.003323 BFGS: 113 15:53:00 -370.210382 0.002056 BFGS: 114 15:53:00 -370.210388 0.001289 BFGS: 115 15:53:01 -370.210391 0.000835 BFGS: 116 15:53:01 -370.210391 0.000802 BFGS: 117 15:53:01 -370.210392 0.000527 BFGS: 118 15:53:02 -370.210392 0.000202 BFGS: 119 15:53:02 -370.210392 0.000066 BFGS: 120 15:53:02 -370.210392 0.000018 BFGS: 121 15:53:03 -370.210392 0.000006 BFGS: 122 15:53:03 -370.210392 0.000004 BFGS: 123 15:53:03 -370.210392 0.000001 BFGS: 124 15:53:03 -370.210392 0.000000 BFGS: 125 15:53:03 -370.210392 0.000000 BFGS: 126 15:53:03 -370.210392 0.000000 BFGS: 127 15:53:03 -370.210392 0.000000 Minimization converged after 127 steps. Maximum force component: 1.9024982431209744e-09 eV/Angstrom Maximum stress component: 4.265529187175794e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 3.97661492e-01 9.14357107e-02] [0.00000000e+00 1.02338508e-01 5.91435711e-01] [1.95193990e-33 8.97661492e-01 4.08564289e-01] [4.73946153e-33 6.02338508e-01 9.08564289e-01] [5.00000000e-01 8.97661492e-01 9.14357107e-02] [5.00000000e-01 6.02338508e-01 5.91435711e-01] [5.00000000e-01 3.97661492e-01 4.08564289e-01] [5.00000000e-01 1.02338508e-01 9.08564289e-01] [8.61081027e-01 9.62410266e-01 2.17926400e-01] [1.38918973e-01 5.37589734e-01 7.17926400e-01] [1.38918973e-01 4.62410266e-01 2.82073600e-01] [8.61081027e-01 3.75897340e-02 7.82073600e-01] [3.61081027e-01 4.62410266e-01 2.17926400e-01] [6.38918973e-01 3.75897340e-02 7.17926400e-01] [6.38918973e-01 9.62410266e-01 2.82073600e-01] [3.61081027e-01 5.37589734e-01 7.82073600e-01] [1.38918973e-01 3.75897340e-02 7.82073600e-01] [8.61081027e-01 4.62410266e-01 2.82073600e-01] [8.61081027e-01 5.37589734e-01 7.17926400e-01] [1.38918973e-01 9.62410266e-01 2.17926400e-01] [6.38918973e-01 5.37589734e-01 7.82073600e-01] [3.61081027e-01 9.62410266e-01 2.82073600e-01] [3.61081027e-01 3.75897340e-02 7.17926400e-01] [6.38918973e-01 4.62410266e-01 2.17926400e-01] [6.39659111e-01 7.17934739e-01 4.28132170e-03] [3.60340889e-01 7.82065261e-01 5.04281322e-01] [3.60340889e-01 2.17934739e-01 4.95718678e-01] [6.39659111e-01 2.82065261e-01 9.95718678e-01] [1.39659111e-01 2.17934739e-01 4.28132170e-03] [8.60340889e-01 2.82065261e-01 5.04281322e-01] [8.60340889e-01 7.17934739e-01 4.95718678e-01] [1.39659111e-01 7.82065261e-01 9.95718678e-01] [3.60340889e-01 2.82065261e-01 9.95718678e-01] [6.39659111e-01 2.17934739e-01 4.95718678e-01] [6.39659111e-01 7.82065261e-01 5.04281322e-01] [3.60340889e-01 7.17934739e-01 4.28132170e-03] [8.60340889e-01 7.82065261e-01 9.95718678e-01] [1.39659111e-01 7.17934739e-01 4.95718678e-01] [1.39659111e-01 2.82065261e-01 5.04281322e-01] [8.60340889e-01 2.17934739e-01 4.28132170e-03] [3.83233932e-70 9.48999818e-17 1.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 9.48999818e-17 5.00000000e-01] [7.04044064e-01 9.48999818e-17 1.00000000e+00] [2.95955936e-01 5.00000000e-01 5.00000000e-01] [2.04044064e-01 5.00000000e-01 1.00000000e+00] [7.95955936e-01 9.48999818e-17 5.00000000e-01] [2.95955936e-01 9.48999818e-17 1.00000000e+00] [7.04044064e-01 5.00000000e-01 5.00000000e-01] [7.95955936e-01 5.00000000e-01 1.00000000e+00] [2.04044064e-01 9.48999818e-17 5.00000000e-01] [2.50000000e-01 2.17707733e-01 2.50000000e-01] [7.50000000e-01 2.82292267e-01 7.50000000e-01] [7.50000000e-01 7.17707733e-01 2.50000000e-01] [2.50000000e-01 7.82292267e-01 7.50000000e-01] [7.50000000e-01 7.82292267e-01 7.50000000e-01] [2.50000000e-01 7.17707733e-01 2.50000000e-01] [2.50000000e-01 2.82292267e-01 7.50000000e-01] [7.50000000e-01 2.17707733e-01 2.50000000e-01] [1.26477409e-33 1.87521704e-01 2.91941890e-01] [4.29478761e-33 3.12478296e-01 7.91941890e-01] [0.00000000e+00 6.87521704e-01 2.08058110e-01] [0.00000000e+00 8.12478296e-01 7.08058110e-01] [5.00000000e-01 6.87521704e-01 2.91941890e-01] [5.00000000e-01 8.12478296e-01 7.91941890e-01] [5.00000000e-01 1.87521704e-01 2.08058110e-01] [5.00000000e-01 3.12478296e-01 7.08058110e-01]] cellpar = Cell([[12.098374662139513, 6.0540755135100405e-37, 0.0], [-1.1869975627660867e-37, 9.28554068716662, 0.0], [0.0, 0.0, 9.255517653709546]]) forces = [[ 1.59844576e-47 -1.25041817e-09 1.25775294e-09] [-1.59844576e-47 1.25041817e-09 1.25775294e-09] [ 1.59844576e-47 -1.25041817e-09 -1.25775294e-09] [-2.98247962e-31 1.25041817e-09 -1.25775294e-09] [ 1.86404976e-32 -1.25041817e-09 1.25775294e-09] [ 9.32024882e-32 1.25041817e-09 1.25775294e-09] [-9.32024882e-32 -1.25041817e-09 -1.25775294e-09] [-1.67764479e-31 1.25041817e-09 -1.25775294e-09] [-1.11125149e-09 -1.30560741e-09 2.20025720e-10] [ 1.11125149e-09 1.30560741e-09 2.20025720e-10] [ 1.11125149e-09 -1.30560741e-09 -2.20025720e-10] [-1.11125149e-09 1.30560741e-09 -2.20025720e-10] [-1.11125149e-09 -1.30560741e-09 2.20025720e-10] [ 1.11125149e-09 1.30560741e-09 2.20025720e-10] [ 1.11125149e-09 -1.30560741e-09 -2.20025720e-10] [-1.11125149e-09 1.30560741e-09 -2.20025720e-10] [ 1.11125149e-09 1.30560741e-09 -2.20025720e-10] [-1.11125149e-09 -1.30560741e-09 -2.20025720e-10] [-1.11125149e-09 1.30560741e-09 2.20025720e-10] [ 1.11125149e-09 -1.30560741e-09 2.20025720e-10] [ 1.11125149e-09 1.30560741e-09 -2.20025720e-10] [-1.11125149e-09 -1.30560741e-09 -2.20025720e-10] [-1.11125149e-09 1.30560741e-09 2.20025720e-10] [ 1.11125149e-09 -1.30560741e-09 2.20025720e-10] [-1.39163681e-10 -4.52515628e-11 -4.86008415e-11] [ 1.39163681e-10 4.52515628e-11 -4.86008415e-11] [ 1.39163681e-10 -4.52515628e-11 4.86008415e-11] [-1.39163681e-10 4.52515628e-11 4.86008415e-11] [-1.39163681e-10 -4.52515628e-11 -4.86008415e-11] [ 1.39163681e-10 4.52515628e-11 -4.86008415e-11] [ 1.39163681e-10 -4.52515628e-11 4.86008415e-11] [-1.39163681e-10 4.52515628e-11 4.86008415e-11] [ 1.39163681e-10 4.52515628e-11 4.86008415e-11] [-1.39163681e-10 -4.52515628e-11 4.86008415e-11] [-1.39163681e-10 4.52515628e-11 -4.86008415e-11] [ 1.39163681e-10 -4.52515628e-11 -4.86008415e-11] [ 1.39163681e-10 4.52515628e-11 4.86008415e-11] [-1.39163681e-10 -4.52515628e-11 4.86008415e-11] [-1.39163681e-10 4.52515628e-11 -4.86008415e-11] [ 1.39163681e-10 -4.52515628e-11 -4.86008415e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.74577503e-11 -8.73592870e-49 0.00000000e+00] [ 1.74577503e-11 5.72265627e-32 2.28166126e-31] [-1.74577503e-11 -8.73592870e-49 0.00000000e+00] [ 1.74577503e-11 8.73592870e-49 1.14083063e-31] [ 1.74577503e-11 8.73592870e-49 0.00000000e+00] [-1.74577503e-11 -8.73592870e-49 -2.28166126e-31] [ 1.74577503e-11 2.86132814e-32 0.00000000e+00] [-1.74577503e-11 -8.73592870e-49 -1.14083063e-31] [-3.28072758e-30 1.90249824e-09 0.00000000e+00] [-2.38598370e-30 -1.90249824e-09 2.28166126e-31] [-4.77196739e-30 1.90249824e-09 0.00000000e+00] [-1.19299185e-30 -1.90249824e-09 -3.42249189e-31] [-2.38598370e-30 -1.90249824e-09 0.00000000e+00] [-5.96495924e-31 1.90249824e-09 2.28166126e-31] [ 1.93861175e-30 -1.90249824e-09 -8.55622973e-32] [-2.43201861e-47 1.90249824e-09 3.42249189e-31] [ 5.96495924e-31 1.76905235e-09 -1.25140452e-09] [ 2.26143086e-47 -1.76905235e-09 -1.25140452e-09] [-5.96495924e-31 1.76905235e-09 1.25140452e-09] [ 2.26143086e-47 -1.76905235e-09 1.25140452e-09] [ 2.98247962e-31 1.76905235e-09 -1.25140452e-09] [ 2.26143086e-47 -1.76905235e-09 -1.25140452e-09] [-5.96495924e-31 1.76905235e-09 1.25140452e-09] [ 2.98247962e-31 -1.76905235e-09 1.25140452e-09]] stress = [-4.26552919e-11 -4.36078976e-12 -5.97159765e-12 0.00000000e+00 0.00000000e+00 -2.74300274e-35] energy per atom = -5.444270468395176 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0