element(s): ['Al', 'Mg', 'Si'] AFLOW prototype label: AB4C6_mC22_12_a_2i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', '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: ['16.4186', '0.22139525', '0.41194133', '87.8558', '0.83237057', '0.99008813', '0.91940859', '0.40532283', '0.55123525', '0.24741886', '0.71186589', '0.71180139', '0.69069224', '0.34613745'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Mg', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.16762943 0. 0.00991187] [0.08059141 0. 0.59467717] [0.44876475 0. 0.75258114] [0.28813411 0. 0.28819861] [0.30930776 0. 0.65386255]] spacegroup = 12 cell = [[16.4186, 0, 0], [0, 3.635, 0], [0.25305374960087, 0, 6.7587643878014]] ========================================= Step Time Energy fmax BFGS: 0 10:56:11 -62.689617 4.0653 BFGS: 1 10:56:11 -64.682918 4.6341 BFGS: 2 10:56:11 -65.813831 3.7643 BFGS: 3 10:56:12 -66.752933 2.0297 BFGS: 4 10:56:12 -67.236736 1.1802 BFGS: 5 10:56:12 -67.617226 1.1352 BFGS: 6 10:56:12 -67.908793 0.8496 BFGS: 7 10:56:12 -68.130345 0.6786 BFGS: 8 10:56:12 -68.281553 0.4967 BFGS: 9 10:56:12 -68.369725 0.5643 BFGS: 10 10:56:12 -68.439556 0.5823 BFGS: 11 10:56:12 -68.577178 1.8427 BFGS: 12 10:56:12 -68.937628 2.0451 BFGS: 13 10:56:12 -69.109347 1.4688 BFGS: 14 10:56:12 -69.224113 0.9968 BFGS: 15 10:56:12 -69.304366 0.3396 BFGS: 16 10:56:12 -69.325181 0.3436 BFGS: 17 10:56:12 -69.348195 0.3379 BFGS: 18 10:56:12 -69.389120 0.3993 BFGS: 19 10:56:12 -69.415764 0.3202 BFGS: 20 10:56:12 -69.432973 0.2731 BFGS: 21 10:56:12 -69.445407 0.2217 BFGS: 22 10:56:13 -69.461417 0.2528 BFGS: 23 10:56:13 -69.479848 0.3367 BFGS: 24 10:56:13 -69.494262 0.2859 BFGS: 25 10:56:13 -69.501201 0.1322 BFGS: 26 10:56:13 -69.504065 0.1624 BFGS: 27 10:56:13 -69.508608 0.1924 BFGS: 28 10:56:13 -69.514586 0.2022 BFGS: 29 10:56:13 -69.520496 0.1757 BFGS: 30 10:56:13 -69.525227 0.1242 BFGS: 31 10:56:13 -69.528715 0.1636 BFGS: 32 10:56:13 -69.531375 0.1951 BFGS: 33 10:56:13 -69.534204 0.1848 BFGS: 34 10:56:14 -69.537843 0.1600 BFGS: 35 10:56:14 -69.542864 0.2175 BFGS: 36 10:56:14 -69.549326 0.2668 BFGS: 37 10:56:14 -69.556223 0.2666 BFGS: 38 10:56:14 -69.563208 0.2257 BFGS: 39 10:56:14 -69.569446 0.1537 BFGS: 40 10:56:14 -69.574265 0.1224 BFGS: 41 10:56:14 -69.577009 0.1256 BFGS: 42 10:56:15 -69.580228 0.1326 BFGS: 43 10:56:15 -69.581609 0.1000 BFGS: 44 10:56:15 -69.582314 0.0491 BFGS: 45 10:56:15 -69.582663 0.0437 BFGS: 46 10:56:15 -69.582925 0.0467 BFGS: 47 10:56:16 -69.583174 0.0516 BFGS: 48 10:56:16 -69.583387 0.0414 BFGS: 49 10:56:16 -69.583599 0.0390 BFGS: 50 10:56:16 -69.583880 0.0366 BFGS: 51 10:56:16 -69.584281 0.0416 BFGS: 52 10:56:16 -69.584710 0.0403 BFGS: 53 10:56:16 -69.584984 0.0260 BFGS: 54 10:56:16 -69.585107 0.0273 BFGS: 55 10:56:16 -69.585205 0.0278 BFGS: 56 10:56:16 -69.585343 0.0274 BFGS: 57 10:56:16 -69.585486 0.0260 BFGS: 58 10:56:16 -69.585576 0.0243 BFGS: 59 10:56:16 -69.585620 0.0235 BFGS: 60 10:56:16 -69.585666 0.0229 BFGS: 61 10:56:16 -69.585765 0.0248 BFGS: 62 10:56:16 -69.585956 0.0361 BFGS: 63 10:56:17 -69.586235 0.0407 BFGS: 64 10:56:17 -69.586483 0.0308 BFGS: 65 10:56:17 -69.586611 0.0212 BFGS: 66 10:56:17 -69.586684 0.0206 BFGS: 67 10:56:17 -69.586798 0.0181 BFGS: 68 10:56:17 -69.586998 0.0256 BFGS: 69 10:56:17 -69.587240 0.0256 BFGS: 70 10:56:17 -69.587386 0.0140 BFGS: 71 10:56:17 -69.587425 0.0103 BFGS: 72 10:56:17 -69.587430 0.0103 BFGS: 73 10:56:17 -69.587435 0.0102 BFGS: 74 10:56:17 -69.587450 0.0099 BFGS: 75 10:56:17 -69.587483 0.0139 BFGS: 76 10:56:17 -69.587560 0.0229 BFGS: 77 10:56:17 -69.587695 0.0300 BFGS: 78 10:56:17 -69.587851 0.0267 BFGS: 79 10:56:17 -69.587934 0.0128 BFGS: 80 10:56:18 -69.587951 0.0027 BFGS: 81 10:56:18 -69.587952 0.0004 BFGS: 82 10:56:18 -69.587952 0.0002 BFGS: 83 10:56:18 -69.587952 0.0000 BFGS: 84 10:56:18 -69.587952 0.0000 BFGS: 85 10:56:18 -69.587952 0.0000 BFGS: 86 10:56:18 -69.587952 0.0000 BFGS: 87 10:56:18 -69.587952 0.0000 BFGS: 88 10:56:18 -69.587952 0.0000 Minimization converged after 88 steps. Maximum force component: 4.853691359828652e-09 eV/Angstrom Maximum stress component: 8.743356750998784e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.65081956e-01 0.00000000e+00 9.33312389e-02] [8.34918044e-01 7.41616599e-33 9.06668761e-01] [6.65081956e-01 5.00000000e-01 9.33312389e-02] [3.34918044e-01 5.00000000e-01 9.06668761e-01] [8.50618134e-02 1.85404150e-33 5.95924221e-01] [9.14938187e-01 0.00000000e+00 4.04075779e-01] [5.85061813e-01 5.00000000e-01 5.95924221e-01] [4.14938187e-01 5.00000000e-01 4.04075779e-01] [4.51899152e-01 0.00000000e+00 7.46934219e-01] [5.48100848e-01 0.00000000e+00 2.53065781e-01] [9.51899152e-01 5.00000000e-01 7.46934219e-01] [4.81008482e-02 5.00000000e-01 2.53065781e-01] [3.14807330e-01 0.00000000e+00 2.30820489e-01] [6.85192670e-01 0.00000000e+00 7.69179511e-01] [8.14807330e-01 5.00000000e-01 2.30820489e-01] [1.85192670e-01 5.00000000e-01 7.69179511e-01] [2.82825802e-01 0.00000000e+00 6.08524429e-01] [7.17174198e-01 3.29607378e-33 3.91475571e-01] [7.82825802e-01 5.00000000e-01 6.08524429e-01] [2.17174198e-01 5.00000000e-01 3.91475571e-01]] cellpar = Cell([[16.388226083030606, -2.980021695027965e-17, 0.5930317032026027], [-6.667777992078857e-18, 3.7395860906290026, -6.00636405745137e-18], [0.4964367239603892, -1.140277320874913e-17, 6.998155190270441]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.87818286e-09 -2.94705926e-27 -2.43292340e-10] [-1.87818286e-09 2.94705926e-27 2.43292340e-10] [ 1.87818286e-09 -2.94705926e-27 -2.43292340e-10] [-1.87818286e-09 2.94705926e-27 2.43292340e-10] [-2.29987351e-09 -3.24435798e-27 4.85369136e-09] [ 2.29987351e-09 3.24435798e-27 -4.85369136e-09] [-2.29987351e-09 -3.24435798e-27 4.85369136e-09] [ 2.29987351e-09 3.24433493e-27 -4.85369136e-09] [ 1.90867279e-10 1.28023841e-28 -3.08925412e-10] [-1.90867279e-10 -1.28023841e-28 3.08925412e-10] [ 1.90867279e-10 1.28023841e-28 -3.08925412e-10] [-1.90867279e-10 -1.28023841e-28 3.08925412e-10] [-1.51325035e-11 -4.08172633e-27 2.73124195e-09] [ 1.51325035e-11 4.08177242e-27 -2.73124195e-09] [-1.51325035e-11 -4.08170328e-27 2.73124195e-09] [ 1.51325035e-11 4.08172633e-27 -2.73124195e-09] [-1.48322540e-09 7.63202346e-28 1.23192707e-09] [ 1.48322540e-09 -7.63202346e-28 -1.23192707e-09] [-1.48322540e-09 7.63202346e-28 1.23192707e-09] [ 1.48322540e-09 -7.63202346e-28 -1.23192707e-09]] stress = [-5.65119952e-11 5.92506348e-12 8.74335675e-11 -3.61745131e-26 2.24543014e-11 -9.40177809e-27] energy per atom = -3.1630887265679104 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0