element(s): ['Al', 'Cu'] AFLOW prototype label: AB_mC20_12_a2i_c2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0597', '0.34021576', '0.82160419', '144.9237', '0.30561113', '0.64931574', '0.61701724', '0.73779099', '0.98226788', '0.22468053', '0.66335433', '0.053963391'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0. 0. ] [0.30561113 0. 0.64931574] [0.61701724 0. 0.73779099] [0. 0. 0.5 ] [0.98226788 0. 0.22468053] [0.66335433 0. 0.05396339]] spacegroup = 12 cell = [[12.0597, 0, 0], [0, 4.1029, 0], [-8.1088288101848, 0, 5.693970865496]] ========================================= Step Time Energy fmax BFGS: 0 16:08:04 -69.749158 0.8083 BFGS: 1 16:08:04 -69.808278 0.7970 BFGS: 2 16:08:04 -69.990116 0.7535 BFGS: 3 16:08:04 -70.091855 0.7207 BFGS: 4 16:08:04 -70.148537 0.6885 BFGS: 5 16:08:04 -70.188825 0.6480 BFGS: 6 16:08:05 -70.228497 0.5961 BFGS: 7 16:08:05 -70.270775 0.5344 BFGS: 8 16:08:05 -70.313629 0.4655 BFGS: 9 16:08:05 -70.353415 0.3920 BFGS: 10 16:08:05 -70.386790 0.3161 BFGS: 11 16:08:05 -70.411752 0.2395 BFGS: 12 16:08:05 -70.428086 0.1940 BFGS: 13 16:08:05 -70.437033 0.2152 BFGS: 14 16:08:05 -70.445013 0.2222 BFGS: 15 16:08:05 -70.455502 0.2175 BFGS: 16 16:08:05 -70.461652 0.2039 BFGS: 17 16:08:05 -70.465790 0.1907 BFGS: 18 16:08:05 -70.469445 0.1821 BFGS: 19 16:08:05 -70.474406 0.1761 BFGS: 20 16:08:05 -70.481385 0.1721 BFGS: 21 16:08:05 -70.489182 0.1669 BFGS: 22 16:08:05 -70.495655 0.1561 BFGS: 23 16:08:05 -70.501094 0.1399 BFGS: 24 16:08:05 -70.506038 0.1455 BFGS: 25 16:08:05 -70.510905 0.1765 BFGS: 26 16:08:05 -70.516207 0.1992 BFGS: 27 16:08:05 -70.522853 0.2103 BFGS: 28 16:08:05 -70.532371 0.2074 BFGS: 29 16:08:05 -70.543018 0.1810 BFGS: 30 16:08:06 -70.552179 0.1240 BFGS: 31 16:08:06 -70.556689 0.1187 BFGS: 32 16:08:06 -70.559358 0.1266 BFGS: 33 16:08:06 -70.564017 0.1083 BFGS: 34 16:08:06 -70.570018 0.0827 BFGS: 35 16:08:06 -70.575243 0.0906 BFGS: 36 16:08:06 -70.579034 0.0977 BFGS: 37 16:08:06 -70.581462 0.0985 BFGS: 38 16:08:06 -70.583585 0.0982 BFGS: 39 16:08:06 -70.586885 0.1059 BFGS: 40 16:08:06 -70.591817 0.1100 BFGS: 41 16:08:06 -70.599001 0.1737 BFGS: 42 16:08:06 -70.607492 0.2144 BFGS: 43 16:08:06 -70.614475 0.2954 BFGS: 44 16:08:06 -70.623903 0.2965 BFGS: 45 16:08:06 -70.636466 0.3041 BFGS: 46 16:08:06 -70.652719 0.2764 BFGS: 47 16:08:06 -70.668449 0.3011 BFGS: 48 16:08:06 -70.684909 0.3400 BFGS: 49 16:08:06 -70.700646 0.3747 BFGS: 50 16:08:06 -70.717506 0.3976 BFGS: 51 16:08:06 -70.733404 0.4107 BFGS: 52 16:08:06 -70.752638 0.4925 BFGS: 53 16:08:06 -70.768582 0.5421 BFGS: 54 16:08:07 -70.787103 0.5710 BFGS: 55 16:08:07 -70.802010 0.5528 BFGS: 56 16:08:07 -70.817584 0.4913 BFGS: 57 16:08:07 -70.832522 0.4046 BFGS: 58 16:08:07 -70.847333 0.2812 BFGS: 59 16:08:07 -70.861059 0.2759 BFGS: 60 16:08:07 -70.872486 0.2718 BFGS: 61 16:08:07 -70.879639 0.2491 BFGS: 62 16:08:07 -70.888292 0.2065 BFGS: 63 16:08:07 -70.897057 0.1792 BFGS: 64 16:08:07 -70.905850 0.1351 BFGS: 65 16:08:07 -70.914866 0.1237 BFGS: 66 16:08:07 -70.922716 0.1187 BFGS: 67 16:08:07 -70.927670 0.1072 BFGS: 68 16:08:07 -70.931151 0.1217 BFGS: 69 16:08:07 -70.933301 0.1307 BFGS: 70 16:08:07 -70.935861 0.1308 BFGS: 71 16:08:07 -70.938373 0.1191 BFGS: 72 16:08:07 -70.940608 0.1008 BFGS: 73 16:08:07 -70.942035 0.0877 BFGS: 74 16:08:07 -70.942954 0.0891 BFGS: 75 16:08:07 -70.944138 0.0866 BFGS: 76 16:08:07 -70.946559 0.0878 BFGS: 77 16:08:07 -70.950927 0.1266 BFGS: 78 16:08:07 -70.955339 0.1320 BFGS: 79 16:08:08 -70.959409 0.0965 BFGS: 80 16:08:08 -70.961969 0.0380 BFGS: 81 16:08:08 -70.962231 0.0103 BFGS: 82 16:08:08 -70.962266 0.0037 BFGS: 83 16:08:08 -70.962274 0.0022 BFGS: 84 16:08:08 -70.962276 0.0006 BFGS: 85 16:08:08 -70.962277 0.0002 BFGS: 86 16:08:08 -70.962277 0.0001 BFGS: 87 16:08:08 -70.962277 0.0000 BFGS: 88 16:08:08 -70.962277 0.0000 BFGS: 89 16:08:08 -70.962277 0.0000 BFGS: 90 16:08:08 -70.962277 0.0000 BFGS: 91 16:08:08 -70.962277 0.0000 BFGS: 92 16:08:08 -70.962277 0.0000 Minimization converged after 92 steps. Maximum force component: 7.358073934672722e-09 eV/Angstrom Maximum stress component: 4.0581385601265263e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.98370610e-01 1.12128352e-33 6.53022189e-01] [7.01629390e-01 7.47522344e-34 3.46977811e-01] [7.98370610e-01 5.00000000e-01 6.53022189e-01] [2.01629390e-01 5.00000000e-01 3.46977811e-01] [5.66719598e-01 0.00000000e+00 7.03215367e-01] [4.33280402e-01 0.00000000e+00 2.96784633e-01] [6.67195984e-02 5.00000000e-01 7.03215367e-01] [9.33280402e-01 5.00000000e-01 2.96784633e-01] [8.24560080e-16 1.86880586e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.61491736e-01 0.00000000e+00 1.88302550e-01] [3.85082636e-02 0.00000000e+00 8.11697450e-01] [4.61491736e-01 5.00000000e-01 1.88302550e-01] [5.38508264e-01 5.00000000e-01 8.11697450e-01] [6.88872729e-01 4.67201465e-35 8.28689443e-02] [3.11127271e-01 1.86880586e-33 9.17131056e-01] [1.88872729e-01 5.00000000e-01 8.28689443e-02] [8.11127271e-01 5.00000000e-01 9.17131056e-01]] cellpar = Cell([[12.92585136524064, 6.603313002282801e-19, -0.6264629549142281], [1.5647229060650295e-18, 4.122268634879623, 1.0465990579038253e-17], [-8.98383679586124, 1.3095006008981345e-17, 5.92960024211723]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.17481216e-09 -1.75101710e-26 -7.31748480e-09] [-3.17481216e-09 1.75101710e-26 7.31748480e-09] [ 3.17481216e-09 -1.75101710e-26 -7.31748480e-09] [-3.17481216e-09 1.75101710e-26 7.31748480e-09] [-2.66332049e-09 -1.86065778e-26 -7.35807393e-09] [ 2.66332049e-09 1.86065778e-26 7.35807393e-09] [-2.66332049e-09 -1.86065778e-26 -7.35807393e-09] [ 2.66332049e-09 1.86065778e-26 7.35807393e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.08569457e-09 -2.12724784e-27 -7.18018952e-10] [ 2.08569457e-09 2.12724784e-27 7.18018952e-10] [-2.08569457e-09 -2.12724784e-27 -7.18018952e-10] [ 2.08569457e-09 2.12724784e-27 7.18018952e-10] [-5.83037595e-09 -6.57124974e-27 -2.26039162e-09] [ 5.83037595e-09 6.57124974e-27 2.26039162e-09] [-5.83037595e-09 -6.57124974e-27 -2.26039162e-09] [ 5.83037595e-09 6.57124974e-27 2.26039162e-09]] stress = [-4.05813856e-10 -2.20602002e-10 -3.14357690e-10 -6.19614133e-30 -4.98390308e-11 1.43754268e-28] energy per atom = -3.548113832671747 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0