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 16:52:12 -39.884850 1.385568 BFGS: 1 16:52:12 -40.032589 1.295014 BFGS: 2 16:52:13 -40.221065 1.387784 BFGS: 3 16:52:13 -40.291719 1.303651 BFGS: 4 16:52:13 -40.368281 1.115329 BFGS: 5 16:52:14 -40.431722 0.923129 BFGS: 6 16:52:14 -40.483507 0.749748 BFGS: 7 16:52:14 -40.526060 0.593136 BFGS: 8 16:52:15 -40.560981 0.449972 BFGS: 9 16:52:15 -40.589162 0.353525 BFGS: 10 16:52:15 -40.611039 0.281942 BFGS: 11 16:52:15 -40.626687 0.190757 BFGS: 12 16:52:15 -40.635533 0.133108 BFGS: 13 16:52:15 -40.637901 0.099081 BFGS: 14 16:52:16 -40.640155 0.079507 BFGS: 15 16:52:16 -40.640886 0.072680 BFGS: 16 16:52:16 -40.641507 0.066445 BFGS: 17 16:52:16 -40.642032 0.061916 BFGS: 18 16:52:16 -40.642560 0.055720 BFGS: 19 16:52:17 -40.642906 0.047644 BFGS: 20 16:52:17 -40.643090 0.039212 BFGS: 21 16:52:17 -40.643207 0.030868 BFGS: 22 16:52:17 -40.643313 0.031963 BFGS: 23 16:52:17 -40.643426 0.035567 BFGS: 24 16:52:18 -40.643535 0.025213 BFGS: 25 16:52:18 -40.643598 0.012946 BFGS: 26 16:52:18 -40.643616 0.006597 BFGS: 27 16:52:18 -40.643621 0.004723 BFGS: 28 16:52:18 -40.643623 0.003623 BFGS: 29 16:52:18 -40.643625 0.002345 BFGS: 30 16:52:18 -40.643626 0.001647 BFGS: 31 16:52:18 -40.643626 0.001411 BFGS: 32 16:52:18 -40.643626 0.001277 BFGS: 33 16:52:19 -40.643626 0.001359 BFGS: 34 16:52:19 -40.643626 0.002183 BFGS: 35 16:52:19 -40.643627 0.002405 BFGS: 36 16:52:19 -40.643627 0.001484 BFGS: 37 16:52:19 -40.643627 0.000411 BFGS: 38 16:52:20 -40.643627 0.000046 BFGS: 39 16:52:20 -40.643627 0.000006 BFGS: 40 16:52:20 -40.643627 0.000002 BFGS: 41 16:52:20 -40.643627 0.000000 BFGS: 42 16:52:21 -40.643627 0.000000 BFGS: 43 16:52:21 -40.643627 0.000000 Minimization converged after 43 steps. Maximum force component: 3.399746244941993e-09 eV/Angstrom Maximum stress component: 1.9441589034245715e-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] [1.28180380e-69 5.00000000e-01 0.00000000e+00] [6.57738368e-01 0.00000000e+00 5.00000000e-01] [3.42261632e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.41989181e-01 0.00000000e+00] [5.00000000e-01 2.58010819e-01 0.00000000e+00] [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, -2.541254246663138e-53, 4.337655507655695e-37], [1.0769253621224075e-52, 8.715097745726585, 1.9088220439219598e-17], [-7.0400330625479715e-37, 5.862611229864301e-18, 2.6590124508270767]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.22758874e-10 7.22622625e-50 3.27748589e-32] [ 9.22758874e-10 -3.24143205e-63 5.53278587e-47] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.90904538e-09 1.79676893e-51 8.14932251e-34] [ 2.90904538e-09 -1.02187833e-62 1.74423954e-46] [-1.65636861e-62 -1.34042848e-09 -2.93587004e-27] [ 1.65636861e-62 1.34042848e-09 2.93587004e-27] [-1.78587382e-09 3.39974624e-09 7.44628548e-27] [ 1.78587382e-09 -3.39974624e-09 -7.44628957e-27] [ 1.78587382e-09 3.39974624e-09 7.44628548e-27] [-1.78587382e-09 -3.39974624e-09 -7.44628548e-27]] stress = [-1.94415890e-10 4.23670669e-11 -6.45483637e-11 2.45636505e-25 -4.91650087e-47 3.88620106e-64] energy per atom = -3.3869689360687563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0