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 13:26:55 -69.749158 0.808263 BFGS: 1 13:26:55 -69.808278 0.796999 BFGS: 2 13:26:56 -69.990116 0.753518 BFGS: 3 13:26:56 -70.091855 0.720682 BFGS: 4 13:26:56 -70.148537 0.688496 BFGS: 5 13:26:57 -70.188825 0.648036 BFGS: 6 13:26:57 -70.228497 0.596101 BFGS: 7 13:26:57 -70.270775 0.534401 BFGS: 8 13:26:57 -70.313629 0.465537 BFGS: 9 13:26:58 -70.353415 0.392047 BFGS: 10 13:26:58 -70.386790 0.316147 BFGS: 11 13:26:58 -70.411752 0.239545 BFGS: 12 13:26:58 -70.428086 0.193950 BFGS: 13 13:26:58 -70.437033 0.215161 BFGS: 14 13:26:58 -70.445013 0.222189 BFGS: 15 13:26:59 -70.455502 0.217524 BFGS: 16 13:26:59 -70.461652 0.203883 BFGS: 17 13:26:59 -70.465790 0.190750 BFGS: 18 13:26:59 -70.469445 0.182133 BFGS: 19 13:26:59 -70.474406 0.176111 BFGS: 20 13:26:59 -70.481385 0.172123 BFGS: 21 13:27:00 -70.489182 0.166866 BFGS: 22 13:27:00 -70.495655 0.156095 BFGS: 23 13:27:00 -70.501094 0.139854 BFGS: 24 13:27:01 -70.506038 0.145453 BFGS: 25 13:27:02 -70.510905 0.176489 BFGS: 26 13:27:02 -70.516207 0.199151 BFGS: 27 13:27:02 -70.522853 0.210315 BFGS: 28 13:27:02 -70.532371 0.207404 BFGS: 29 13:27:03 -70.543018 0.180954 BFGS: 30 13:27:03 -70.552179 0.123966 BFGS: 31 13:27:03 -70.556689 0.118741 BFGS: 32 13:27:03 -70.559358 0.126596 BFGS: 33 13:27:04 -70.564017 0.108337 BFGS: 34 13:27:04 -70.570018 0.082690 BFGS: 35 13:27:04 -70.575243 0.090603 BFGS: 36 13:27:05 -70.579034 0.097693 BFGS: 37 13:27:05 -70.581462 0.098548 BFGS: 38 13:27:05 -70.583585 0.098170 BFGS: 39 13:27:05 -70.586885 0.105862 BFGS: 40 13:27:06 -70.591817 0.109992 BFGS: 41 13:27:06 -70.599001 0.173749 BFGS: 42 13:27:06 -70.607492 0.214376 BFGS: 43 13:27:06 -70.614475 0.295353 BFGS: 44 13:27:07 -70.623903 0.296510 BFGS: 45 13:27:07 -70.636466 0.304103 BFGS: 46 13:27:07 -70.652719 0.276364 BFGS: 47 13:27:08 -70.668449 0.301132 BFGS: 48 13:27:08 -70.684909 0.340043 BFGS: 49 13:27:08 -70.700646 0.374662 BFGS: 50 13:27:08 -70.717506 0.397607 BFGS: 51 13:27:09 -70.733404 0.410733 BFGS: 52 13:27:09 -70.752638 0.492542 BFGS: 53 13:27:09 -70.768582 0.542144 BFGS: 54 13:27:09 -70.787103 0.570994 BFGS: 55 13:27:09 -70.802010 0.552774 BFGS: 56 13:27:09 -70.817584 0.491345 BFGS: 57 13:27:09 -70.832522 0.404610 BFGS: 58 13:27:09 -70.847333 0.281188 BFGS: 59 13:27:10 -70.861059 0.275934 BFGS: 60 13:27:10 -70.872486 0.271796 BFGS: 61 13:27:10 -70.879639 0.249149 BFGS: 62 13:27:10 -70.888292 0.206464 BFGS: 63 13:27:11 -70.897057 0.179152 BFGS: 64 13:27:11 -70.905850 0.135125 BFGS: 65 13:27:11 -70.914866 0.123739 BFGS: 66 13:27:12 -70.922716 0.118708 BFGS: 67 13:27:12 -70.927670 0.107191 BFGS: 68 13:27:12 -70.931151 0.121665 BFGS: 69 13:27:13 -70.933301 0.130737 BFGS: 70 13:27:13 -70.935861 0.130798 BFGS: 71 13:27:14 -70.938373 0.119120 BFGS: 72 13:27:14 -70.940608 0.100815 BFGS: 73 13:27:14 -70.942035 0.087741 BFGS: 74 13:27:15 -70.942954 0.089128 BFGS: 75 13:27:15 -70.944138 0.086586 BFGS: 76 13:27:16 -70.946559 0.087775 BFGS: 77 13:27:16 -70.950927 0.126605 BFGS: 78 13:27:16 -70.955339 0.132035 BFGS: 79 13:27:17 -70.959409 0.096488 BFGS: 80 13:27:17 -70.961969 0.038025 BFGS: 81 13:27:17 -70.962231 0.010322 BFGS: 82 13:27:18 -70.962266 0.003691 BFGS: 83 13:27:18 -70.962274 0.002230 BFGS: 84 13:27:19 -70.962276 0.000608 BFGS: 85 13:27:19 -70.962277 0.000170 BFGS: 86 13:27:20 -70.962277 0.000064 BFGS: 87 13:27:20 -70.962277 0.000013 BFGS: 88 13:27:21 -70.962277 0.000002 BFGS: 89 13:27:21 -70.962277 0.000000 BFGS: 90 13:27:22 -70.962277 0.000000 BFGS: 91 13:27:22 -70.962277 0.000000 BFGS: 92 13:27:22 -70.962277 0.000000 Minimization converged after 92 steps. Maximum force component: 7.358169958768644e-09 eV/Angstrom Maximum stress component: 4.058141849043088e-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 3.73761172e-34 6.53022189e-01] [7.01629390e-01 3.73761172e-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 1.12128352e-33 7.03215367e-01] [4.33280402e-01 9.34402930e-34 2.96784633e-01] [6.67195984e-02 5.00000000e-01 7.03215367e-01] [9.33280402e-01 5.00000000e-01 2.96784633e-01] [1.00000000e+00 7.47522344e-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 2.33600732e-34 8.28689443e-02] [3.11127271e-01 2.24256703e-33 9.17131056e-01] [1.88872729e-01 5.00000000e-01 8.28689443e-02] [8.11127271e-01 5.00000000e-01 9.17131056e-01]] cellpar = Cell([[12.925851365240655, 4.9302984168595116e-18, -0.6264629549140999], [1.008699652211986e-18, 4.122268634879624, -1.2517255467528363e-17], [-8.983836795861306, -1.9117932457996003e-17, 5.929600242117137]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.17477593e-09 2.16697722e-26 -7.31740018e-09] [-3.17477593e-09 -2.16697722e-26 7.31740018e-09] [ 3.17477593e-09 2.16697722e-26 -7.31740018e-09] [-3.17477593e-09 -2.16697722e-26 7.31740018e-09] [-2.66327787e-09 2.03674908e-26 -7.35816996e-09] [ 2.66327787e-09 -2.03674908e-26 7.35816996e-09] [-2.66327787e-09 2.03674908e-26 -7.35816996e-09] [ 2.66327787e-09 -2.03674908e-26 7.35816996e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.08569569e-09 1.54386210e-27 -7.18044280e-10] [ 2.08569569e-09 -1.54386210e-27 7.18044280e-10] [-2.08569569e-09 1.54386210e-27 -7.18044280e-10] [ 2.08569569e-09 -1.54386210e-27 7.18044280e-10] [-5.83054446e-09 5.03859324e-27 -2.26034966e-09] [ 5.83054446e-09 -5.03859324e-27 2.26034966e-09] [-5.83054446e-09 5.03859324e-27 -2.26034966e-09] [ 5.83054446e-09 -5.03859324e-27 2.26034966e-09]] stress = [-4.05814185e-10 -2.20600220e-10 -3.14359184e-10 -3.99400302e-30 -4.98405372e-11 9.26713439e-29] energy per atom = -3.5481138326717465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0