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 13:22:37 -127.459635 0.415084 BFGS: 1 13:22:38 -127.527213 0.409994 BFGS: 2 13:22:40 -127.997701 0.372709 BFGS: 3 13:22:41 -128.307277 0.344350 BFGS: 4 13:22:42 -128.471545 0.323817 BFGS: 5 13:22:44 -128.518552 0.310655 BFGS: 6 13:22:45 -128.526882 0.307613 BFGS: 7 13:22:47 -128.570099 0.291957 BFGS: 8 13:22:48 -128.607119 0.276076 BFGS: 9 13:22:49 -128.636514 0.260000 BFGS: 10 13:22:51 -128.658828 0.243636 BFGS: 11 13:22:52 -128.678693 0.226704 BFGS: 12 13:22:53 -128.700824 0.209107 BFGS: 13 13:22:54 -128.725937 0.191058 BFGS: 14 13:22:56 -128.753027 0.172768 BFGS: 15 13:22:57 -128.780928 0.154381 BFGS: 16 13:22:58 -128.808612 0.135998 BFGS: 17 13:22:59 -128.835197 0.117693 BFGS: 18 13:23:00 -128.859942 0.106197 BFGS: 19 13:23:01 -128.882231 0.102306 BFGS: 20 13:23:02 -128.901558 0.096468 BFGS: 21 13:23:03 -128.917517 0.088472 BFGS: 22 13:23:04 -128.929782 0.077923 BFGS: 23 13:23:05 -128.938114 0.063940 BFGS: 24 13:23:06 -128.942317 0.045997 BFGS: 25 13:23:07 -128.944003 0.036291 BFGS: 26 13:23:08 -128.947601 0.033803 BFGS: 27 13:23:10 -128.948999 0.031172 BFGS: 28 13:23:11 -128.949660 0.023116 BFGS: 29 13:23:12 -128.950006 0.016329 BFGS: 30 13:23:14 -128.950337 0.010693 BFGS: 31 13:23:15 -128.950529 0.007914 BFGS: 32 13:23:17 -128.950643 0.008052 BFGS: 33 13:23:18 -128.950731 0.009126 BFGS: 34 13:23:19 -128.950831 0.009786 BFGS: 35 13:23:20 -128.950950 0.009176 BFGS: 36 13:23:22 -128.951094 0.006795 BFGS: 37 13:23:23 -128.951235 0.003613 BFGS: 38 13:23:24 -128.951316 0.001841 BFGS: 39 13:23:26 -128.951336 0.000512 BFGS: 40 13:23:27 -128.951338 0.000155 BFGS: 41 13:23:28 -128.951338 0.000026 BFGS: 42 13:23:30 -128.951338 0.000004 BFGS: 43 13:23:31 -128.951338 0.000001 BFGS: 44 13:23:32 -128.951338 0.000000 BFGS: 45 13:23:34 -128.951338 0.000000 BFGS: 46 13:23:35 -128.951338 0.000000 BFGS: 47 13:23:36 -128.951338 0.000000 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