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 16:02:42 -62.689617 4.065293 BFGS: 1 16:02:42 -64.682918 4.634071 BFGS: 2 16:02:42 -65.813831 3.764298 BFGS: 3 16:02:42 -66.752933 2.029679 BFGS: 4 16:02:42 -67.236736 1.180156 BFGS: 5 16:02:42 -67.617226 1.135181 BFGS: 6 16:02:42 -67.908793 0.849585 BFGS: 7 16:02:42 -68.130345 0.678634 BFGS: 8 16:02:42 -68.281553 0.496743 BFGS: 9 16:02:42 -68.369725 0.564285 BFGS: 10 16:02:42 -68.439556 0.582290 BFGS: 11 16:02:42 -68.577178 1.842718 BFGS: 12 16:02:42 -68.937628 2.045137 BFGS: 13 16:02:42 -69.109348 1.468838 BFGS: 14 16:02:42 -69.224114 0.996785 BFGS: 15 16:02:42 -69.304366 0.339623 BFGS: 16 16:02:43 -69.325181 0.343554 BFGS: 17 16:02:43 -69.348195 0.337902 BFGS: 18 16:02:43 -69.389120 0.399295 BFGS: 19 16:02:43 -69.415764 0.320242 BFGS: 20 16:02:43 -69.432973 0.273116 BFGS: 21 16:02:43 -69.445407 0.221730 BFGS: 22 16:02:43 -69.461417 0.252782 BFGS: 23 16:02:43 -69.479848 0.336748 BFGS: 24 16:02:43 -69.494262 0.285941 BFGS: 25 16:02:43 -69.501201 0.132237 BFGS: 26 16:02:43 -69.504065 0.162406 BFGS: 27 16:02:43 -69.508608 0.192364 BFGS: 28 16:02:43 -69.514586 0.202181 BFGS: 29 16:02:43 -69.520496 0.175683 BFGS: 30 16:02:43 -69.525227 0.124244 BFGS: 31 16:02:43 -69.528715 0.163639 BFGS: 32 16:02:43 -69.531375 0.195104 BFGS: 33 16:02:43 -69.534204 0.184802 BFGS: 34 16:02:43 -69.537843 0.160027 BFGS: 35 16:02:43 -69.542864 0.217521 BFGS: 36 16:02:43 -69.549326 0.266850 BFGS: 37 16:02:43 -69.556223 0.266554 BFGS: 38 16:02:43 -69.563208 0.225672 BFGS: 39 16:02:44 -69.569446 0.153662 BFGS: 40 16:02:44 -69.574265 0.122397 BFGS: 41 16:02:44 -69.577009 0.125624 BFGS: 42 16:02:44 -69.580228 0.132640 BFGS: 43 16:02:44 -69.581609 0.099971 BFGS: 44 16:02:44 -69.582314 0.049147 BFGS: 45 16:02:44 -69.582663 0.043749 BFGS: 46 16:02:44 -69.582925 0.046712 BFGS: 47 16:02:44 -69.583174 0.051554 BFGS: 48 16:02:44 -69.583387 0.041420 BFGS: 49 16:02:44 -69.583599 0.038966 BFGS: 50 16:02:44 -69.583880 0.036575 BFGS: 51 16:02:44 -69.584281 0.041557 BFGS: 52 16:02:44 -69.584710 0.040268 BFGS: 53 16:02:44 -69.584984 0.026012 BFGS: 54 16:02:44 -69.585107 0.027303 BFGS: 55 16:02:45 -69.585205 0.027819 BFGS: 56 16:02:45 -69.585343 0.027423 BFGS: 57 16:02:45 -69.585486 0.025974 BFGS: 58 16:02:45 -69.585576 0.024350 BFGS: 59 16:02:45 -69.585620 0.023494 BFGS: 60 16:02:45 -69.585666 0.022929 BFGS: 61 16:02:45 -69.585765 0.024819 BFGS: 62 16:02:45 -69.585956 0.036125 BFGS: 63 16:02:45 -69.586235 0.040719 BFGS: 64 16:02:45 -69.586483 0.030806 BFGS: 65 16:02:45 -69.586611 0.021219 BFGS: 66 16:02:46 -69.586684 0.020633 BFGS: 67 16:02:46 -69.586798 0.018070 BFGS: 68 16:02:46 -69.586998 0.025626 BFGS: 69 16:02:46 -69.587240 0.025618 BFGS: 70 16:02:46 -69.587386 0.013959 BFGS: 71 16:02:46 -69.587425 0.010319 BFGS: 72 16:02:46 -69.587430 0.010271 BFGS: 73 16:02:46 -69.587435 0.010179 BFGS: 74 16:02:46 -69.587450 0.009921 BFGS: 75 16:02:46 -69.587483 0.013946 BFGS: 76 16:02:46 -69.587560 0.022889 BFGS: 77 16:02:47 -69.587695 0.030012 BFGS: 78 16:02:47 -69.587851 0.026679 BFGS: 79 16:02:47 -69.587934 0.012755 BFGS: 80 16:02:47 -69.587951 0.002671 BFGS: 81 16:02:47 -69.587952 0.000446 BFGS: 82 16:02:47 -69.587952 0.000163 BFGS: 83 16:02:47 -69.587952 0.000047 BFGS: 84 16:02:47 -69.587952 0.000003 BFGS: 85 16:02:47 -69.587952 0.000000 BFGS: 86 16:02:47 -69.587952 0.000000 BFGS: 87 16:02:47 -69.587952 0.000000 BFGS: 88 16:02:47 -69.587952 0.000000 Minimization converged after 88 steps. Maximum force component: 4.853602549384494e-09 eV/Angstrom Maximum stress component: 8.74316875894731e-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 0.00000000e+00 9.06668761e-01] [6.65081956e-01 5.00000000e-01 9.33312389e-02] [3.34918044e-01 5.00000000e-01 9.06668761e-01] [8.50618134e-02 2.88406455e-33 5.95924221e-01] [9.14938187e-01 4.53210144e-33 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 5.35611988e-33 6.08524429e-01] [7.17174198e-01 0.00000000e+00 3.91475571e-01] [7.82825802e-01 5.00000000e-01 6.08524429e-01] [2.17174198e-01 5.00000000e-01 3.91475571e-01]] cellpar = Cell([[16.38822608296841, 6.031225368793541e-17, 0.5930317049256408], [1.321285532632806e-17, 3.7395860906289826, 1.130724327905307e-17], [0.49643672322466553, 2.2527041167728324e-17, 6.998155190322606]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.87809604e-09 5.98871924e-27 -2.43308563e-10] [-1.87809604e-09 -5.98871924e-27 2.43308563e-10] [ 1.87809604e-09 5.98863858e-27 -2.43308563e-10] [-1.87809604e-09 -5.98871924e-27 2.43308563e-10] [-2.29982347e-09 6.17650617e-27 4.85360255e-09] [ 2.29982347e-09 -6.17650617e-27 -4.85360255e-09] [-2.29982347e-09 6.17650617e-27 4.85360255e-09] [ 2.29982347e-09 -6.17650617e-27 -4.85360255e-09] [ 1.90859769e-10 -2.34167721e-28 -3.08912140e-10] [-1.90859769e-10 2.34167721e-28 3.08912140e-10] [ 1.90859769e-10 -2.34167721e-28 -3.08912140e-10] [-1.90859769e-10 2.34167721e-28 3.08912140e-10] [-1.51254612e-11 8.04524014e-27 2.73112801e-09] [ 1.51254612e-11 -8.04523150e-27 -2.73112801e-09] [-1.51254612e-11 8.04523150e-27 2.73112801e-09] [ 1.51254612e-11 -8.04523150e-27 -2.73112801e-09] [-1.48313337e-09 -1.64570502e-27 1.23194748e-09] [ 1.48313337e-09 1.64575111e-27 -1.23194748e-09] [-1.48313337e-09 -1.64570502e-27 1.23194748e-09] [ 1.48313337e-09 1.64570502e-27 -1.23194748e-09]] stress = [-5.65110037e-11 5.92514151e-12 8.74316876e-11 -1.68007587e-26 2.24526764e-11 -4.17447868e-27] 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