element(s): ['Al', 'Cu'] AFLOW prototype label: AB3_oP12_47_al_ejoz Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4', 'y5', 'x6', 'y6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.19', '1.1569541', '0.35947149', '0.66369082', '0.68034657', '0.74517024', '0.16606445', '0.75480173'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0. 0. ] [0.68034657 0.5 0.5 ] [0. 0.5 0. ] [0.66369082 0. 0.5 ] [0.5 0.74517024 0. ] [0.16606445 0.75480173 0.5 ]] spacegroup = 47 cell = [[7.19, 0, 0], [0, 8.3185, 0], [0, 0, 2.5846]] ========================================= Step Time Energy fmax BFGS: 0 12:34:19 -39.884850 1.385568 BFGS: 1 12:34:20 -40.032589 1.295014 BFGS: 2 12:34:20 -40.221065 1.387784 BFGS: 3 12:34:21 -40.291719 1.303651 BFGS: 4 12:34:21 -40.368281 1.115329 BFGS: 5 12:34:21 -40.431722 0.923129 BFGS: 6 12:34:22 -40.483507 0.749748 BFGS: 7 12:34:22 -40.526060 0.593136 BFGS: 8 12:34:23 -40.560981 0.449972 BFGS: 9 12:34:23 -40.589162 0.353525 BFGS: 10 12:34:23 -40.611039 0.281942 BFGS: 11 12:34:24 -40.626687 0.190757 BFGS: 12 12:34:24 -40.635533 0.133108 BFGS: 13 12:34:25 -40.637901 0.099081 BFGS: 14 12:34:25 -40.640155 0.079507 BFGS: 15 12:34:26 -40.640886 0.072680 BFGS: 16 12:34:26 -40.641507 0.066445 BFGS: 17 12:34:27 -40.642032 0.061916 BFGS: 18 12:34:27 -40.642560 0.055720 BFGS: 19 12:34:28 -40.642906 0.047644 BFGS: 20 12:34:28 -40.643090 0.039212 BFGS: 21 12:34:29 -40.643207 0.030868 BFGS: 22 12:34:29 -40.643313 0.031963 BFGS: 23 12:34:30 -40.643426 0.035567 BFGS: 24 12:34:30 -40.643535 0.025213 BFGS: 25 12:34:30 -40.643598 0.012946 BFGS: 26 12:34:31 -40.643616 0.006597 BFGS: 27 12:34:31 -40.643621 0.004723 BFGS: 28 12:34:32 -40.643623 0.003623 BFGS: 29 12:34:32 -40.643625 0.002345 BFGS: 30 12:34:32 -40.643626 0.001647 BFGS: 31 12:34:33 -40.643626 0.001411 BFGS: 32 12:34:34 -40.643626 0.001277 BFGS: 33 12:34:34 -40.643626 0.001359 BFGS: 34 12:34:34 -40.643626 0.002183 BFGS: 35 12:34:35 -40.643627 0.002405 BFGS: 36 12:34:35 -40.643627 0.001484 BFGS: 37 12:34:36 -40.643627 0.000411 BFGS: 38 12:34:36 -40.643627 0.000046 BFGS: 39 12:34:37 -40.643627 0.000006 BFGS: 40 12:34:37 -40.643627 0.000002 BFGS: 41 12:34:37 -40.643627 0.000000 BFGS: 42 12:34:38 -40.643627 0.000000 BFGS: 43 12:34:38 -40.643627 0.000000 Minimization converged after 43 steps. Maximum force component: 3.399746191165565e-09 eV/Angstrom Maximum stress component: 1.944158159445737e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.77406434e-01 5.00000000e-01 5.00000000e-01] [3.22593566e-01 5.00000000e-01 5.00000000e-01] [1.92270570e-69 5.00000000e-01 5.79442174e-34] [6.57738368e-01 6.62963285e-35 5.00000000e-01] [3.42261632e-01 6.62963285e-35 5.00000000e-01] [5.00000000e-01 7.41989181e-01 1.15888435e-33] [5.00000000e-01 2.58010819e-01 1.15888435e-33] [1.66223683e-01 7.62273906e-01 5.00000000e-01] [8.33776317e-01 2.37726094e-01 5.00000000e-01] [8.33776317e-01 7.62273906e-01 5.00000000e-01] [1.66223683e-01 2.37726094e-01 5.00000000e-01]] cellpar = Cell([[7.234348492975245, -3.0847568759838323e-52, -4.35270491521901e-36], [3.764322643699307e-53, 8.715097745726581, 8.683071331779425e-18], [9.620366388367058e-37, 2.721711113383539e-18, 2.659012450827077]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.22728326e-10 -1.67738398e-50 -1.63874294e-32] [ 9.22728326e-10 1.34277342e-32 1.63874294e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.90904827e-09 -8.38691989e-51 -8.19371472e-33] [ 2.90904827e-09 8.38691989e-51 8.19371472e-33] [-5.78966563e-63 -1.34041385e-09 -1.33548807e-27] [ 5.78966563e-63 1.34041385e-09 1.33548807e-27] [-1.78586612e-09 3.39974619e-09 3.38723635e-27] [ 1.78586612e-09 -3.39974619e-09 -3.38725274e-27] [ 1.78586612e-09 3.39974619e-09 3.38726093e-27] [-1.78586612e-09 -3.39974619e-09 -3.38725274e-27]] stress = [-1.94415816e-010 4.23662854e-011 -6.45485187e-011 -3.45049110e-100 6.71850757e-047 1.10531356e-063] energy per atom = -3.386968936068756 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0