element(s): ['Al', 'Mg'] AFLOW prototype label: A12B17_cI58_217_g_acg Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5255', '0.67239686', '0.090442832', '0.72399288', '0.35667725', '0.95944082'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.09044283 0.09044283 0.72399288] [0. 0. 0. ] [0.17239686 0.17239686 0.17239686] [0.35667725 0.35667725 0.95944082]] spacegroup = 217 cell = [[10.5255, 0, 0], [0, 10.5255, 0], [0, 0, 10.5255]] ========================================= Step Time Energy fmax BFGS: 0 12:40:32 -127.459635 0.4151 BFGS: 1 12:40:32 -127.527213 0.4100 BFGS: 2 12:40:32 -127.997701 0.3727 BFGS: 3 12:40:32 -128.307277 0.3444 BFGS: 4 12:40:33 -128.471545 0.3238 BFGS: 5 12:40:33 -128.518552 0.3107 BFGS: 6 12:40:33 -128.526882 0.3076 BFGS: 7 12:40:33 -128.570099 0.2920 BFGS: 8 12:40:33 -128.607119 0.2761 BFGS: 9 12:40:33 -128.636514 0.2600 BFGS: 10 12:40:33 -128.658828 0.2436 BFGS: 11 12:40:33 -128.678693 0.2267 BFGS: 12 12:40:33 -128.700824 0.2091 BFGS: 13 12:40:33 -128.725937 0.1911 BFGS: 14 12:40:33 -128.753027 0.1728 BFGS: 15 12:40:33 -128.780928 0.1544 BFGS: 16 12:40:33 -128.808612 0.1360 BFGS: 17 12:40:33 -128.835197 0.1177 BFGS: 18 12:40:33 -128.859942 0.1062 BFGS: 19 12:40:33 -128.882231 0.1023 BFGS: 20 12:40:33 -128.901558 0.0965 BFGS: 21 12:40:33 -128.917517 0.0885 BFGS: 22 12:40:33 -128.929782 0.0779 BFGS: 23 12:40:33 -128.938114 0.0639 BFGS: 24 12:40:33 -128.942317 0.0460 BFGS: 25 12:40:33 -128.944003 0.0363 BFGS: 26 12:40:33 -128.947601 0.0338 BFGS: 27 12:40:33 -128.948999 0.0312 BFGS: 28 12:40:33 -128.949660 0.0231 BFGS: 29 12:40:33 -128.950006 0.0163 BFGS: 30 12:40:34 -128.950337 0.0107 BFGS: 31 12:40:34 -128.950529 0.0079 BFGS: 32 12:40:34 -128.950643 0.0081 BFGS: 33 12:40:34 -128.950731 0.0091 BFGS: 34 12:40:34 -128.950831 0.0098 BFGS: 35 12:40:34 -128.950950 0.0092 BFGS: 36 12:40:34 -128.951094 0.0068 BFGS: 37 12:40:34 -128.951235 0.0036 BFGS: 38 12:40:34 -128.951316 0.0018 BFGS: 39 12:40:34 -128.951336 0.0005 BFGS: 40 12:40:34 -128.951338 0.0002 BFGS: 41 12:40:34 -128.951338 0.0000 BFGS: 42 12:40:34 -128.951338 0.0000 BFGS: 43 12:40:34 -128.951338 0.0000 BFGS: 44 12:40:34 -128.951338 0.0000 BFGS: 45 12:40:34 -128.951338 0.0000 BFGS: 46 12:40:34 -128.951338 0.0000 BFGS: 47 12:40:34 -128.951338 0.0000 Minimization converged after 47 steps. Maximum force component: 1.7795837740160374e-09 eV/Angstrom Maximum stress component: 7.287642481448674e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[9.18043306e-02 9.18043306e-02 7.24049660e-01] [9.08195669e-01 9.08195669e-01 7.24049660e-01] [9.08195669e-01 9.18043306e-02 2.75950340e-01] [9.18043306e-02 9.08195669e-01 2.75950340e-01] [7.24049660e-01 9.18043306e-02 9.18043306e-02] [7.24049660e-01 9.08195669e-01 9.08195669e-01] [2.75950340e-01 9.08195669e-01 9.18043306e-02] [2.75950340e-01 9.18043306e-02 9.08195669e-01] [9.18043306e-02 7.24049660e-01 9.18043306e-02] [9.08195669e-01 7.24049660e-01 9.08195669e-01] [9.18043306e-02 2.75950340e-01 9.08195669e-01] [9.08195669e-01 2.75950340e-01 9.18043306e-02] [5.91804331e-01 5.91804331e-01 2.24049660e-01] [4.08195669e-01 4.08195669e-01 2.24049660e-01] [4.08195669e-01 5.91804331e-01 7.75950340e-01] [5.91804331e-01 4.08195669e-01 7.75950340e-01] [2.24049660e-01 5.91804331e-01 5.91804331e-01] [2.24049660e-01 4.08195669e-01 4.08195669e-01] [7.75950340e-01 4.08195669e-01 5.91804331e-01] [7.75950340e-01 5.91804331e-01 4.08195669e-01] [5.91804331e-01 2.24049660e-01 5.91804331e-01] [4.08195669e-01 2.24049660e-01 4.08195669e-01] [5.91804331e-01 7.75950340e-01 4.08195669e-01] [4.08195669e-01 7.75950340e-01 5.91804331e-01] [2.10958724e-17 2.10958724e-17 2.82482016e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.80183823e-01 1.80183823e-01 1.80183823e-01] [8.19816177e-01 8.19816177e-01 1.80183823e-01] [8.19816177e-01 1.80183823e-01 8.19816177e-01] [1.80183823e-01 8.19816177e-01 8.19816177e-01] [6.80183823e-01 6.80183823e-01 6.80183823e-01] [3.19816177e-01 3.19816177e-01 6.80183823e-01] [3.19816177e-01 6.80183823e-01 3.19816177e-01] [6.80183823e-01 3.19816177e-01 3.19816177e-01] [3.63600602e-01 3.63600602e-01 9.48398556e-01] [6.36399398e-01 6.36399398e-01 9.48398556e-01] [6.36399398e-01 3.63600602e-01 5.16014436e-02] [3.63600602e-01 6.36399398e-01 5.16014436e-02] [9.48398556e-01 3.63600602e-01 3.63600602e-01] [9.48398556e-01 6.36399398e-01 6.36399398e-01] [5.16014436e-02 6.36399398e-01 3.63600602e-01] [5.16014436e-02 3.63600602e-01 6.36399398e-01] [3.63600602e-01 9.48398556e-01 3.63600602e-01] [6.36399398e-01 9.48398556e-01 6.36399398e-01] [3.63600602e-01 5.16014436e-02 6.36399398e-01] [6.36399398e-01 5.16014436e-02 3.63600602e-01] [8.63600602e-01 8.63600602e-01 4.48398556e-01] [1.36399398e-01 1.36399398e-01 4.48398556e-01] [1.36399398e-01 8.63600602e-01 5.51601444e-01] [8.63600602e-01 1.36399398e-01 5.51601444e-01] [4.48398556e-01 8.63600602e-01 8.63600602e-01] [4.48398556e-01 1.36399398e-01 1.36399398e-01] [5.51601444e-01 1.36399398e-01 8.63600602e-01] [5.51601444e-01 8.63600602e-01 1.36399398e-01] [8.63600602e-01 4.48398556e-01 8.63600602e-01] [1.36399398e-01 4.48398556e-01 1.36399398e-01] [8.63600602e-01 5.51601444e-01 1.36399398e-01] [1.36399398e-01 5.51601444e-01 8.63600602e-01]] cellpar = Cell([[10.726375045345582, -9.335727276131768e-33, 4.355281596102601e-34], [3.111277623997995e-33, 10.726375045345582, 4.59898619057785e-18], [-4.54538654628328e-34, 4.5989861905778545e-18, 10.726375045345582]]) forces = [[-1.77958377e-09 -1.77958377e-09 -2.56227531e-10] [ 1.77958377e-09 1.77958377e-09 -2.56227531e-10] [ 1.77958377e-09 -1.77958377e-09 2.56227531e-10] [-1.77958377e-09 1.77958377e-09 2.56227531e-10] [-2.56227531e-10 -1.77958377e-09 -1.77958377e-09] [-2.56227531e-10 1.77958377e-09 1.77958377e-09] [ 2.56227531e-10 1.77958377e-09 -1.77958377e-09] [ 2.56227531e-10 -1.77958377e-09 1.77958377e-09] [-1.77958377e-09 -2.56227531e-10 -1.77958377e-09] [ 1.77958377e-09 -2.56227531e-10 1.77958377e-09] [-1.77958377e-09 2.56227531e-10 1.77958377e-09] [ 1.77958377e-09 2.56227531e-10 -1.77958377e-09] [-1.77958377e-09 -1.77958377e-09 -2.56227531e-10] [ 1.77958377e-09 1.77958377e-09 -2.56227531e-10] [ 1.77958377e-09 -1.77958377e-09 2.56227531e-10] [-1.77958377e-09 1.77958377e-09 2.56227531e-10] [-2.56227531e-10 -1.77958377e-09 -1.77958377e-09] [-2.56227531e-10 1.77958377e-09 1.77958377e-09] [ 2.56227531e-10 1.77958377e-09 -1.77958377e-09] [ 2.56227531e-10 -1.77958377e-09 1.77958377e-09] [-1.77958377e-09 -2.56227531e-10 -1.77958377e-09] [ 1.77958377e-09 -2.56227531e-10 1.77958377e-09] [-1.77958377e-09 2.56227531e-10 1.77958377e-09] [ 1.77958377e-09 2.56227531e-10 -1.77958377e-09] [ 1.76283707e-31 -1.76283707e-31 1.76283707e-31] [ 2.64425560e-31 2.64425560e-31 2.64425560e-31] [ 7.55373876e-10 7.55373876e-10 7.55373876e-10] [-7.55373876e-10 -7.55373876e-10 7.55373876e-10] [-7.55373876e-10 7.55373876e-10 -7.55373876e-10] [ 7.55373876e-10 -7.55373876e-10 -7.55373876e-10] [ 7.55373876e-10 7.55373876e-10 7.55373876e-10] [-7.55373876e-10 -7.55373876e-10 7.55373876e-10] [-7.55373876e-10 7.55373876e-10 -7.55373876e-10] [ 7.55373876e-10 -7.55373876e-10 -7.55373876e-10] [ 5.95458358e-11 5.95458358e-11 1.91675310e-10] [-5.95458358e-11 -5.95458358e-11 1.91675310e-10] [-5.95458358e-11 5.95458358e-11 -1.91675310e-10] [ 5.95458358e-11 -5.95458358e-11 -1.91675310e-10] [ 1.91675310e-10 5.95458358e-11 5.95458358e-11] [ 1.91675310e-10 -5.95458358e-11 -5.95458358e-11] [-1.91675310e-10 -5.95458358e-11 5.95458358e-11] [-1.91675310e-10 5.95458358e-11 -5.95458358e-11] [ 5.95458358e-11 1.91675310e-10 5.95458358e-11] [-5.95458358e-11 1.91675310e-10 -5.95458358e-11] [ 5.95458358e-11 -1.91675310e-10 -5.95458358e-11] [-5.95458358e-11 -1.91675310e-10 5.95458358e-11] [ 5.95458358e-11 5.95458358e-11 1.91675310e-10] [-5.95458358e-11 -5.95458358e-11 1.91675310e-10] [-5.95458358e-11 5.95458358e-11 -1.91675310e-10] [ 5.95458358e-11 -5.95458358e-11 -1.91675310e-10] [ 1.91675310e-10 5.95458358e-11 5.95458358e-11] [ 1.91675310e-10 -5.95458358e-11 -5.95458358e-11] [-1.91675310e-10 -5.95458358e-11 5.95458358e-11] [-1.91675310e-10 5.95458358e-11 -5.95458358e-11] [ 5.95458358e-11 1.91675310e-10 5.95458358e-11] [-5.95458358e-11 1.91675310e-10 -5.95458358e-11] [ 5.95458358e-11 -1.91675310e-10 -5.95458358e-11] [-5.95458358e-11 -1.91675310e-10 5.95458358e-11]] stress = [7.28764248e-12 7.28764248e-12 7.28764248e-12 1.05443039e-29 2.85682236e-34 1.69125180e-52] energy per atom = -2.2232989367320846 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0