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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 14:15:35 -127.459635 0.4151 BFGS: 1 14:15:35 -127.527213 0.4100 BFGS: 2 14:15:36 -127.997701 0.3727 BFGS: 3 14:15:36 -128.307277 0.3444 BFGS: 4 14:15:36 -128.471545 0.3238 BFGS: 5 14:15:37 -128.518552 0.3107 BFGS: 6 14:15:37 -128.526882 0.3076 BFGS: 7 14:15:37 -128.570099 0.2920 BFGS: 8 14:15:38 -128.607119 0.2761 BFGS: 9 14:15:38 -128.636514 0.2600 BFGS: 10 14:15:38 -128.658828 0.2436 BFGS: 11 14:15:38 -128.678693 0.2267 BFGS: 12 14:15:38 -128.700824 0.2091 BFGS: 13 14:15:38 -128.725937 0.1911 BFGS: 14 14:15:38 -128.753027 0.1728 BFGS: 15 14:15:39 -128.780928 0.1544 BFGS: 16 14:15:39 -128.808612 0.1360 BFGS: 17 14:15:39 -128.835197 0.1177 BFGS: 18 14:15:39 -128.859942 0.1062 BFGS: 19 14:15:39 -128.882231 0.1023 BFGS: 20 14:15:39 -128.901558 0.0965 BFGS: 21 14:15:39 -128.917517 0.0885 BFGS: 22 14:15:40 -128.929782 0.0779 BFGS: 23 14:15:40 -128.938114 0.0639 BFGS: 24 14:15:40 -128.942317 0.0460 BFGS: 25 14:15:40 -128.944003 0.0363 BFGS: 26 14:15:41 -128.947601 0.0338 BFGS: 27 14:15:41 -128.948999 0.0312 BFGS: 28 14:15:41 -128.949660 0.0231 BFGS: 29 14:15:41 -128.950006 0.0163 BFGS: 30 14:15:41 -128.950337 0.0107 BFGS: 31 14:15:42 -128.950529 0.0079 BFGS: 32 14:15:42 -128.950643 0.0081 BFGS: 33 14:15:42 -128.950731 0.0091 BFGS: 34 14:15:43 -128.950831 0.0098 BFGS: 35 14:15:43 -128.950950 0.0092 BFGS: 36 14:15:43 -128.951094 0.0068 BFGS: 37 14:15:44 -128.951235 0.0036 BFGS: 38 14:15:44 -128.951316 0.0018 BFGS: 39 14:15:45 -128.951336 0.0005 BFGS: 40 14:15:45 -128.951338 0.0002 BFGS: 41 14:15:45 -128.951338 0.0000 BFGS: 42 14:15:45 -128.951338 0.0000 BFGS: 43 14:15:46 -128.951338 0.0000 BFGS: 44 14:15:46 -128.951338 0.0000 BFGS: 45 14:15:46 -128.951338 0.0000 BFGS: 46 14:15:46 -128.951338 0.0000 BFGS: 47 14:15:47 -128.951338 0.0000 Minimization converged after 47 steps. Maximum force component: 1.7795902784948355e-09 eV/Angstrom Maximum stress component: 7.288070972223993e-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] [4.21917448e-17 4.21917448e-17 0.00000000e+00] [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([[10.726375045345575, 3.73935005220931e-32, 4.227012857351437e-33], [1.7061279651199258e-32, 10.726375045345575, -5.025507698780109e-18], [-3.7080515263077936e-33, -5.025507698780115e-18, 10.726375045345575]]) forces = [[-1.77959028e-09 -1.77959028e-09 -2.56232952e-10] [ 1.77959028e-09 1.77959028e-09 -2.56232952e-10] [ 1.77959028e-09 -1.77959028e-09 2.56232952e-10] [-1.77959028e-09 1.77959028e-09 2.56232952e-10] [-2.56232952e-10 -1.77959028e-09 -1.77959028e-09] [-2.56232952e-10 1.77959028e-09 1.77959028e-09] [ 2.56232952e-10 1.77959028e-09 -1.77959028e-09] [ 2.56232952e-10 -1.77959028e-09 1.77959028e-09] [-1.77959028e-09 -2.56232952e-10 -1.77959028e-09] [ 1.77959028e-09 -2.56232952e-10 1.77959028e-09] [-1.77959028e-09 2.56232952e-10 1.77959028e-09] [ 1.77959028e-09 2.56232952e-10 -1.77959028e-09] [-1.77959028e-09 -1.77959028e-09 -2.56232952e-10] [ 1.77959028e-09 1.77959028e-09 -2.56232952e-10] [ 1.77959028e-09 -1.77959028e-09 2.56232952e-10] [-1.77959028e-09 1.77959028e-09 2.56232952e-10] [-2.56232952e-10 -1.77959028e-09 -1.77959028e-09] [-2.56232952e-10 1.77959028e-09 1.77959028e-09] [ 2.56232952e-10 1.77959028e-09 -1.77959028e-09] [ 2.56232952e-10 -1.77959028e-09 1.77959028e-09] [-1.77959028e-09 -2.56232952e-10 -1.77959028e-09] [ 1.77959028e-09 -2.56232952e-10 1.77959028e-09] [-1.77959028e-09 2.56232952e-10 1.77959028e-09] [ 1.77959028e-09 2.56232952e-10 -1.77959028e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.55369274e-10 7.55369274e-10 7.55369274e-10] [-7.55369274e-10 -7.55369274e-10 7.55369274e-10] [-7.55369274e-10 7.55369274e-10 -7.55369274e-10] [ 7.55369274e-10 -7.55369274e-10 -7.55369274e-10] [ 7.55369274e-10 7.55369274e-10 7.55369274e-10] [-7.55369274e-10 -7.55369274e-10 7.55369274e-10] [-7.55369274e-10 7.55369274e-10 -7.55369274e-10] [ 7.55369274e-10 -7.55369274e-10 -7.55369274e-10] [ 5.95511984e-11 5.95511984e-11 1.91677005e-10] [-5.95511984e-11 -5.95511984e-11 1.91677005e-10] [-5.95511984e-11 5.95511984e-11 -1.91677005e-10] [ 5.95511984e-11 -5.95511984e-11 -1.91677005e-10] [ 1.91677005e-10 5.95511984e-11 5.95511984e-11] [ 1.91677005e-10 -5.95511984e-11 -5.95511984e-11] [-1.91677005e-10 -5.95511984e-11 5.95511984e-11] [-1.91677005e-10 5.95511984e-11 -5.95511984e-11] [ 5.95511984e-11 1.91677005e-10 5.95511984e-11] [-5.95511984e-11 1.91677005e-10 -5.95511984e-11] [ 5.95511984e-11 -1.91677005e-10 -5.95511984e-11] [-5.95511984e-11 -1.91677005e-10 5.95511984e-11] [ 5.95511984e-11 5.95511984e-11 1.91677005e-10] [-5.95511984e-11 -5.95511984e-11 1.91677005e-10] [-5.95511984e-11 5.95511984e-11 -1.91677005e-10] [ 5.95511984e-11 -5.95511984e-11 -1.91677005e-10] [ 1.91677005e-10 5.95511984e-11 5.95511984e-11] [ 1.91677005e-10 -5.95511984e-11 -5.95511984e-11] [-1.91677005e-10 -5.95511984e-11 5.95511984e-11] [-1.91677005e-10 5.95511984e-11 -5.95511984e-11] [ 5.95511984e-11 1.91677005e-10 5.95511984e-11] [-5.95511984e-11 1.91677005e-10 -5.95511984e-11] [ 5.95511984e-11 -1.91677005e-10 -5.95511984e-11] [-5.95511984e-11 -1.91677005e-10 5.95511984e-11]] stress = [7.28807097e-12 7.28807097e-12 7.28807097e-12 1.98608913e-29 7.14205590e-35 1.29909737e-52] energy per atom = -2.2232989367320775 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0