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 17:47:15 -62.689617 4.065293 BFGS: 1 17:47:16 -64.682918 4.634071 BFGS: 2 17:47:17 -65.813831 3.764298 BFGS: 3 17:47:18 -66.752933 2.029679 BFGS: 4 17:47:19 -67.236736 1.180156 BFGS: 5 17:47:19 -67.617226 1.135181 BFGS: 6 17:47:20 -67.908793 0.849585 BFGS: 7 17:47:21 -68.130345 0.678634 BFGS: 8 17:47:22 -68.281553 0.496743 BFGS: 9 17:47:23 -68.369725 0.564285 BFGS: 10 17:47:23 -68.439556 0.582290 BFGS: 11 17:47:24 -68.577178 1.842718 BFGS: 12 17:47:26 -68.937628 2.045138 BFGS: 13 17:47:27 -69.109347 1.468841 BFGS: 14 17:47:27 -69.224113 0.996788 BFGS: 15 17:47:27 -69.304366 0.339623 BFGS: 16 17:47:28 -69.325181 0.343554 BFGS: 17 17:47:28 -69.348195 0.337902 BFGS: 18 17:47:29 -69.389120 0.399295 BFGS: 19 17:47:31 -69.415764 0.320242 BFGS: 20 17:47:33 -69.432973 0.273116 BFGS: 21 17:47:34 -69.445407 0.221731 BFGS: 22 17:47:35 -69.461417 0.252781 BFGS: 23 17:47:37 -69.479848 0.336748 BFGS: 24 17:47:38 -69.494262 0.285942 BFGS: 25 17:47:39 -69.501201 0.132238 BFGS: 26 17:47:41 -69.504065 0.162406 BFGS: 27 17:47:42 -69.508608 0.192364 BFGS: 28 17:47:44 -69.514586 0.202181 BFGS: 29 17:47:45 -69.520496 0.175684 BFGS: 30 17:47:47 -69.525227 0.124243 BFGS: 31 17:47:48 -69.528715 0.163639 BFGS: 32 17:47:49 -69.531375 0.195104 BFGS: 33 17:47:51 -69.534204 0.184802 BFGS: 34 17:47:52 -69.537843 0.160028 BFGS: 35 17:47:54 -69.542864 0.217520 BFGS: 36 17:47:55 -69.549326 0.266848 BFGS: 37 17:47:57 -69.556223 0.266552 BFGS: 38 17:47:59 -69.563208 0.225671 BFGS: 39 17:48:01 -69.569446 0.153661 BFGS: 40 17:48:02 -69.574265 0.122397 BFGS: 41 17:48:04 -69.577009 0.125624 BFGS: 42 17:48:05 -69.580228 0.132640 BFGS: 43 17:48:07 -69.581609 0.099971 BFGS: 44 17:48:08 -69.582314 0.049147 BFGS: 45 17:48:10 -69.582663 0.043749 BFGS: 46 17:48:11 -69.582925 0.046712 BFGS: 47 17:48:12 -69.583174 0.051554 BFGS: 48 17:48:13 -69.583387 0.041420 BFGS: 49 17:48:13 -69.583599 0.038966 BFGS: 50 17:48:14 -69.583880 0.036575 BFGS: 51 17:48:15 -69.584281 0.041557 BFGS: 52 17:48:15 -69.584710 0.040268 BFGS: 53 17:48:16 -69.584984 0.026012 BFGS: 54 17:48:16 -69.585107 0.027303 BFGS: 55 17:48:17 -69.585205 0.027819 BFGS: 56 17:48:18 -69.585343 0.027423 BFGS: 57 17:48:18 -69.585486 0.025974 BFGS: 58 17:48:20 -69.585576 0.024350 BFGS: 59 17:48:20 -69.585620 0.023494 BFGS: 60 17:48:20 -69.585666 0.022929 BFGS: 61 17:48:21 -69.585765 0.024818 BFGS: 62 17:48:21 -69.585956 0.036125 BFGS: 63 17:48:21 -69.586235 0.040718 BFGS: 64 17:48:22 -69.586483 0.030806 BFGS: 65 17:48:22 -69.586611 0.021219 BFGS: 66 17:48:22 -69.586684 0.020633 BFGS: 67 17:48:23 -69.586798 0.018070 BFGS: 68 17:48:24 -69.586998 0.025626 BFGS: 69 17:48:25 -69.587240 0.025618 BFGS: 70 17:48:26 -69.587386 0.013959 BFGS: 71 17:48:27 -69.587425 0.010319 BFGS: 72 17:48:28 -69.587430 0.010271 BFGS: 73 17:48:30 -69.587435 0.010179 BFGS: 74 17:48:31 -69.587450 0.009921 BFGS: 75 17:48:32 -69.587483 0.013947 BFGS: 76 17:48:33 -69.587560 0.022890 BFGS: 77 17:48:34 -69.587695 0.030013 BFGS: 78 17:48:35 -69.587851 0.026680 BFGS: 79 17:48:36 -69.587934 0.012756 BFGS: 80 17:48:38 -69.587951 0.002671 BFGS: 81 17:48:39 -69.587952 0.000446 BFGS: 82 17:48:39 -69.587952 0.000163 BFGS: 83 17:48:40 -69.587952 0.000047 BFGS: 84 17:48:42 -69.587952 0.000003 BFGS: 85 17:48:43 -69.587952 0.000000 BFGS: 86 17:48:45 -69.587952 0.000000 BFGS: 87 17:48:46 -69.587952 0.000000 BFGS: 88 17:48:46 -69.587952 0.000000 Minimization converged after 88 steps. Maximum force component: 4.8536752489307515e-09 eV/Angstrom Maximum stress component: 8.743182004175635e-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 1.28752882e-34 9.33312389e-02] [8.34918044e-01 2.22484980e-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 3.91408761e-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 3.09006916e-33 7.46934219e-01] [5.48100848e-01 1.05577363e-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 1.33387986e-32 2.30820489e-01] [6.85192670e-01 2.01884519e-32 7.69179511e-01] [8.14807330e-01 5.00000000e-01 2.30820489e-01] [1.85192670e-01 5.00000000e-01 7.69179511e-01] [2.82825802e-01 1.00942259e-32 6.08524429e-01] [7.17174198e-01 1.59653573e-32 3.91475571e-01] [7.82825802e-01 5.00000000e-01 6.08524429e-01] [2.17174198e-01 5.00000000e-01 3.91475571e-01]] cellpar = Cell([[16.38822608303061, -5.660644670826517e-17, 0.5930317032026661], [-1.2455270526391334e-17, 3.739586090629002, -3.7717797772955045e-18], [0.4964367239603638, -8.220730052444612e-18, 6.998155190270441]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.87817140e-09 -6.19721519e-27 -2.43346875e-10] [-1.87817140e-09 6.19730738e-27 2.43346875e-10] [ 1.87817140e-09 -6.19721519e-27 -2.43346875e-10] [-1.87817140e-09 6.19721519e-27 2.43346875e-10] [-2.29989388e-09 3.34253391e-27 4.85367525e-09] [ 2.29989388e-09 -3.34253391e-27 -4.85367525e-09] [-2.29989388e-09 3.34253391e-27 4.85367525e-09] [ 2.29989388e-09 -3.34253391e-27 -4.85367525e-09] [ 1.90884069e-10 -3.64956794e-28 -3.08922924e-10] [-1.90884069e-10 3.64956794e-28 3.08922924e-10] [ 1.90884069e-10 -3.64956794e-28 -3.08922924e-10] [-1.90884069e-10 3.64956794e-28 3.08922924e-10] [-1.51810433e-11 -2.49361767e-27 2.73117703e-09] [ 1.51810433e-11 2.49361767e-27 -2.73117703e-09] [-1.51810433e-11 -2.49361767e-27 2.73117703e-09] [ 1.51810433e-11 2.49361767e-27 -2.73117703e-09] [-1.48323470e-09 3.92497468e-27 1.23191862e-09] [ 1.48323470e-09 -3.92497468e-27 -1.23191862e-09] [-1.48323470e-09 3.92497468e-27 1.23191862e-09] [ 1.48323470e-09 -3.92497468e-27 -1.23191862e-09]] stress = [-5.65111535e-11 5.92429152e-12 8.74318200e-11 -1.31475781e-27 2.24537679e-11 -4.64975409e-28] energy per atom = -3.163088726567912 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0