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 10:48:41 -69.749158 0.808263 BFGS: 1 10:48:41 -69.808278 0.796999 BFGS: 2 10:48:41 -69.990116 0.753518 BFGS: 3 10:48:41 -70.091855 0.720682 BFGS: 4 10:48:41 -70.148537 0.688496 BFGS: 5 10:48:42 -70.188825 0.648036 BFGS: 6 10:48:42 -70.228497 0.596101 BFGS: 7 10:48:42 -70.270775 0.534401 BFGS: 8 10:48:42 -70.313629 0.465537 BFGS: 9 10:48:42 -70.353415 0.392047 BFGS: 10 10:48:42 -70.386790 0.316147 BFGS: 11 10:48:42 -70.411752 0.239545 BFGS: 12 10:48:42 -70.428086 0.193950 BFGS: 13 10:48:42 -70.437033 0.215161 BFGS: 14 10:48:42 -70.445013 0.222189 BFGS: 15 10:48:42 -70.455502 0.217524 BFGS: 16 10:48:42 -70.461652 0.203883 BFGS: 17 10:48:42 -70.465790 0.190750 BFGS: 18 10:48:42 -70.469445 0.182133 BFGS: 19 10:48:43 -70.474406 0.176111 BFGS: 20 10:48:43 -70.481385 0.172123 BFGS: 21 10:48:43 -70.489182 0.166866 BFGS: 22 10:48:43 -70.495655 0.156095 BFGS: 23 10:48:43 -70.501094 0.139854 BFGS: 24 10:48:43 -70.506038 0.145453 BFGS: 25 10:48:43 -70.510905 0.176489 BFGS: 26 10:48:43 -70.516207 0.199151 BFGS: 27 10:48:43 -70.522853 0.210315 BFGS: 28 10:48:43 -70.532371 0.207404 BFGS: 29 10:48:43 -70.543018 0.180954 BFGS: 30 10:48:43 -70.552179 0.123966 BFGS: 31 10:48:43 -70.556689 0.118741 BFGS: 32 10:48:43 -70.559358 0.126596 BFGS: 33 10:48:44 -70.564017 0.108337 BFGS: 34 10:48:44 -70.570018 0.082690 BFGS: 35 10:48:44 -70.575243 0.090603 BFGS: 36 10:48:44 -70.579034 0.097693 BFGS: 37 10:48:44 -70.581462 0.098548 BFGS: 38 10:48:44 -70.583585 0.098170 BFGS: 39 10:48:44 -70.586885 0.105862 BFGS: 40 10:48:44 -70.591817 0.109992 BFGS: 41 10:48:44 -70.599001 0.173749 BFGS: 42 10:48:44 -70.607492 0.214376 BFGS: 43 10:48:44 -70.614475 0.295353 BFGS: 44 10:48:44 -70.623903 0.296510 BFGS: 45 10:48:44 -70.636466 0.304103 BFGS: 46 10:48:44 -70.652719 0.276364 BFGS: 47 10:48:44 -70.668449 0.301132 BFGS: 48 10:48:44 -70.684909 0.340043 BFGS: 49 10:48:44 -70.700646 0.374662 BFGS: 50 10:48:44 -70.717506 0.397607 BFGS: 51 10:48:44 -70.733404 0.410733 BFGS: 52 10:48:44 -70.752638 0.492542 BFGS: 53 10:48:44 -70.768582 0.542144 BFGS: 54 10:48:45 -70.787103 0.570994 BFGS: 55 10:48:45 -70.802010 0.552774 BFGS: 56 10:48:45 -70.817584 0.491345 BFGS: 57 10:48:45 -70.832522 0.404610 BFGS: 58 10:48:45 -70.847333 0.281188 BFGS: 59 10:48:45 -70.861059 0.275934 BFGS: 60 10:48:45 -70.872486 0.271796 BFGS: 61 10:48:45 -70.879639 0.249149 BFGS: 62 10:48:45 -70.888292 0.206464 BFGS: 63 10:48:45 -70.897057 0.179152 BFGS: 64 10:48:45 -70.905850 0.135125 BFGS: 65 10:48:45 -70.914866 0.123739 BFGS: 66 10:48:45 -70.922716 0.118708 BFGS: 67 10:48:45 -70.927670 0.107191 BFGS: 68 10:48:45 -70.931151 0.121665 BFGS: 69 10:48:45 -70.933301 0.130737 BFGS: 70 10:48:45 -70.935861 0.130798 BFGS: 71 10:48:45 -70.938373 0.119120 BFGS: 72 10:48:45 -70.940608 0.100815 BFGS: 73 10:48:45 -70.942035 0.087741 BFGS: 74 10:48:45 -70.942954 0.089128 BFGS: 75 10:48:46 -70.944138 0.086586 BFGS: 76 10:48:46 -70.946559 0.087775 BFGS: 77 10:48:46 -70.950927 0.126605 BFGS: 78 10:48:46 -70.955339 0.132035 BFGS: 79 10:48:46 -70.959409 0.096488 BFGS: 80 10:48:46 -70.961969 0.038025 BFGS: 81 10:48:46 -70.962231 0.010322 BFGS: 82 10:48:46 -70.962266 0.003691 BFGS: 83 10:48:46 -70.962274 0.002230 BFGS: 84 10:48:46 -70.962276 0.000608 BFGS: 85 10:48:46 -70.962277 0.000170 BFGS: 86 10:48:46 -70.962277 0.000064 BFGS: 87 10:48:46 -70.962277 0.000013 BFGS: 88 10:48:46 -70.962277 0.000002 BFGS: 89 10:48:46 -70.962277 0.000000 BFGS: 90 10:48:46 -70.962277 0.000000 BFGS: 91 10:48:47 -70.962277 0.000000 BFGS: 92 10:48:47 -70.962277 0.000000 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