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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== 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 10:57:18 -62.689617 4.0653 BFGS: 1 10:57:19 -64.682918 4.6341 BFGS: 2 10:57:19 -65.813831 3.7643 BFGS: 3 10:57:19 -66.752933 2.0297 BFGS: 4 10:57:19 -67.236736 1.1802 BFGS: 5 10:57:19 -67.617226 1.1352 BFGS: 6 10:57:19 -67.908793 0.8496 BFGS: 7 10:57:19 -68.130345 0.6786 BFGS: 8 10:57:19 -68.281553 0.4967 BFGS: 9 10:57:19 -68.369725 0.5643 BFGS: 10 10:57:19 -68.439556 0.5823 BFGS: 11 10:57:19 -68.577178 1.8427 BFGS: 12 10:57:19 -68.937628 2.0451 BFGS: 13 10:57:19 -69.109348 1.4688 BFGS: 14 10:57:19 -69.224114 0.9968 BFGS: 15 10:57:19 -69.304366 0.3396 BFGS: 16 10:57:19 -69.325181 0.3436 BFGS: 17 10:57:19 -69.348195 0.3379 BFGS: 18 10:57:19 -69.389120 0.3993 BFGS: 19 10:57:19 -69.415764 0.3202 BFGS: 20 10:57:19 -69.432973 0.2731 BFGS: 21 10:57:19 -69.445407 0.2217 BFGS: 22 10:57:19 -69.461417 0.2528 BFGS: 23 10:57:19 -69.479848 0.3367 BFGS: 24 10:57:19 -69.494262 0.2859 BFGS: 25 10:57:19 -69.501201 0.1322 BFGS: 26 10:57:19 -69.504065 0.1624 BFGS: 27 10:57:20 -69.508608 0.1924 BFGS: 28 10:57:20 -69.514586 0.2022 BFGS: 29 10:57:20 -69.520496 0.1757 BFGS: 30 10:57:20 -69.525227 0.1242 BFGS: 31 10:57:20 -69.528715 0.1636 BFGS: 32 10:57:20 -69.531375 0.1951 BFGS: 33 10:57:20 -69.534204 0.1848 BFGS: 34 10:57:20 -69.537843 0.1600 BFGS: 35 10:57:20 -69.542864 0.2175 BFGS: 36 10:57:20 -69.549326 0.2668 BFGS: 37 10:57:20 -69.556223 0.2666 BFGS: 38 10:57:20 -69.563208 0.2257 BFGS: 39 10:57:20 -69.569446 0.1537 BFGS: 40 10:57:20 -69.574265 0.1224 BFGS: 41 10:57:20 -69.577009 0.1256 BFGS: 42 10:57:20 -69.580228 0.1326 BFGS: 43 10:57:20 -69.581609 0.1000 BFGS: 44 10:57:20 -69.582314 0.0491 BFGS: 45 10:57:20 -69.582663 0.0437 BFGS: 46 10:57:20 -69.582925 0.0467 BFGS: 47 10:57:20 -69.583174 0.0516 BFGS: 48 10:57:20 -69.583387 0.0414 BFGS: 49 10:57:20 -69.583599 0.0390 BFGS: 50 10:57:20 -69.583880 0.0366 BFGS: 51 10:57:20 -69.584281 0.0416 BFGS: 52 10:57:20 -69.584710 0.0403 BFGS: 53 10:57:20 -69.584984 0.0260 BFGS: 54 10:57:20 -69.585107 0.0273 BFGS: 55 10:57:20 -69.585205 0.0278 BFGS: 56 10:57:20 -69.585343 0.0274 BFGS: 57 10:57:20 -69.585486 0.0260 BFGS: 58 10:57:20 -69.585576 0.0244 BFGS: 59 10:57:20 -69.585620 0.0235 BFGS: 60 10:57:20 -69.585666 0.0229 BFGS: 61 10:57:20 -69.585765 0.0248 BFGS: 62 10:57:20 -69.585956 0.0361 BFGS: 63 10:57:21 -69.586235 0.0407 BFGS: 64 10:57:21 -69.586483 0.0308 BFGS: 65 10:57:21 -69.586611 0.0212 BFGS: 66 10:57:21 -69.586684 0.0206 BFGS: 67 10:57:21 -69.586798 0.0181 BFGS: 68 10:57:21 -69.586998 0.0256 BFGS: 69 10:57:21 -69.587240 0.0256 BFGS: 70 10:57:21 -69.587386 0.0140 BFGS: 71 10:57:21 -69.587425 0.0103 BFGS: 72 10:57:21 -69.587430 0.0103 BFGS: 73 10:57:21 -69.587435 0.0102 BFGS: 74 10:57:21 -69.587450 0.0099 BFGS: 75 10:57:21 -69.587483 0.0139 BFGS: 76 10:57:21 -69.587560 0.0229 BFGS: 77 10:57:21 -69.587695 0.0300 BFGS: 78 10:57:21 -69.587851 0.0267 BFGS: 79 10:57:21 -69.587934 0.0128 BFGS: 80 10:57:21 -69.587951 0.0027 BFGS: 81 10:57:21 -69.587952 0.0004 BFGS: 82 10:57:21 -69.587952 0.0002 BFGS: 83 10:57:21 -69.587952 0.0000 BFGS: 84 10:57:21 -69.587952 0.0000 BFGS: 85 10:57:21 -69.587952 0.0000 BFGS: 86 10:57:21 -69.587952 0.0000 BFGS: 87 10:57:21 -69.587952 0.0000 BFGS: 88 10:57:21 -69.587952 0.0000 Minimization converged after 88 steps. Maximum force component: 4.853556702377747e-09 eV/Angstrom Maximum stress component: 8.743113907296973e-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 1.77163965e-32 9.06668761e-01] [6.65081956e-01 5.00000000e-01 9.33312389e-02] [3.34918044e-01 5.00000000e-01 9.06668761e-01] [8.50618134e-02 2.06004611e-33 5.95924221e-01] [9.14938187e-01 2.30725164e-32 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 1.31842951e-32 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 3.70808300e-33 6.08524429e-01] [7.17174198e-01 1.40083135e-32 3.91475571e-01] [7.82825802e-01 5.00000000e-01 6.08524429e-01] [2.17174198e-01 5.00000000e-01 3.91475571e-01]] cellpar = Cell([[16.388226082968412, 5.572667721862675e-17, 0.5930317049255975], [1.2249314177978832e-17, 3.7395860906289813, 5.024795976484222e-18], [0.49643672322468546, 1.0430014375168063e-17, 6.998155190322607]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.87809860e-09 5.99663801e-27 -2.43323252e-10] [-1.87809860e-09 -5.99645363e-27 2.43323252e-10] [ 1.87809860e-09 5.99645363e-27 -2.43323252e-10] [-1.87809860e-09 -5.99645363e-27 2.43323252e-10] [-2.29980634e-09 -1.63741521e-27 4.85355670e-09] [ 2.29980634e-09 1.63750740e-27 -4.85355670e-09] [-2.29980634e-09 -1.63741521e-27 4.85355670e-09] [ 2.29980634e-09 1.63750740e-27 -4.85355670e-09] [ 1.90858728e-10 2.53473968e-28 -3.08908550e-10] [-1.90858728e-10 -2.53473968e-28 3.08908550e-10] [ 1.90858728e-10 2.53473968e-28 -3.08908550e-10] [-1.90858728e-10 -2.53473968e-28 3.08908550e-10] [-1.51806150e-11 3.36945530e-27 2.73108670e-09] [ 1.51806150e-11 -3.36945530e-27 -2.73108670e-09] [-1.51806150e-11 3.36945530e-27 2.73108670e-09] [ 1.51806150e-11 -3.36945530e-27 -2.73108670e-09] [-1.48312532e-09 -3.43316878e-27 1.23192372e-09] [ 1.48312532e-09 3.43353754e-27 -1.23192372e-09] [-1.48312532e-09 -3.43316878e-27 1.23192372e-09] [ 1.48312532e-09 3.43353754e-27 -1.23192372e-09]] stress = [-5.65100113e-11 5.92517350e-12 8.74311391e-11 1.31620219e-27 2.24518728e-11 4.61862165e-28] energy per atom = -3.163088726567913 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0