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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== 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 09:10:42 -39.884850 1.3856 BFGS: 1 09:10:42 -40.032589 1.2950 BFGS: 2 09:10:42 -40.221065 1.3878 BFGS: 3 09:10:42 -40.291719 1.3037 BFGS: 4 09:10:42 -40.368281 1.1153 BFGS: 5 09:10:42 -40.431722 0.9231 BFGS: 6 09:10:42 -40.483507 0.7497 BFGS: 7 09:10:42 -40.526060 0.5931 BFGS: 8 09:10:42 -40.560981 0.4500 BFGS: 9 09:10:42 -40.589162 0.3535 BFGS: 10 09:10:42 -40.611039 0.2819 BFGS: 11 09:10:42 -40.626687 0.1908 BFGS: 12 09:10:42 -40.635533 0.1331 BFGS: 13 09:10:42 -40.637901 0.0991 BFGS: 14 09:10:42 -40.640155 0.0795 BFGS: 15 09:10:42 -40.640886 0.0727 BFGS: 16 09:10:42 -40.641507 0.0664 BFGS: 17 09:10:42 -40.642032 0.0619 BFGS: 18 09:10:42 -40.642560 0.0557 BFGS: 19 09:10:42 -40.642906 0.0476 BFGS: 20 09:10:42 -40.643090 0.0392 BFGS: 21 09:10:42 -40.643207 0.0309 BFGS: 22 09:10:42 -40.643313 0.0320 BFGS: 23 09:10:42 -40.643426 0.0356 BFGS: 24 09:10:42 -40.643535 0.0252 BFGS: 25 09:10:42 -40.643598 0.0129 BFGS: 26 09:10:42 -40.643616 0.0066 BFGS: 27 09:10:42 -40.643621 0.0047 BFGS: 28 09:10:42 -40.643623 0.0036 BFGS: 29 09:10:42 -40.643625 0.0023 BFGS: 30 09:10:42 -40.643626 0.0016 BFGS: 31 09:10:42 -40.643626 0.0014 BFGS: 32 09:10:42 -40.643626 0.0013 BFGS: 33 09:10:42 -40.643626 0.0014 BFGS: 34 09:10:42 -40.643626 0.0022 BFGS: 35 09:10:42 -40.643627 0.0024 BFGS: 36 09:10:42 -40.643627 0.0015 BFGS: 37 09:10:42 -40.643627 0.0004 BFGS: 38 09:10:42 -40.643627 0.0000 BFGS: 39 09:10:42 -40.643627 0.0000 BFGS: 40 09:10:42 -40.643627 0.0000 BFGS: 41 09:10:42 -40.643627 0.0000 BFGS: 42 09:10:42 -40.643627 0.0000 BFGS: 43 09:10:42 -40.643627 0.0000 Minimization converged after 43 steps. Maximum force component: 3.399746970923767e-09 eV/Angstrom Maximum stress component: 1.9441576304592654e-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] [0.00000000e+00 5.00000000e-01 1.15888435e-33] [6.57738368e-01 3.09382866e-34 5.00000000e-01] [3.42261632e-01 3.09382866e-34 5.00000000e-01] [5.00000000e-01 7.41989181e-01 0.00000000e+00] [5.00000000e-01 2.58010819e-01 2.02804761e-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([[7.234348492975239, -4.885047385951818e-56, 1.2002974312472927e-36], [-6.022210650992712e-54, 8.715097745726595, 1.4712337433047632e-17], [-8.908443971786559e-37, 4.601707217038275e-18, 2.6590124508270705]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.22732889e-10 6.23082216e-66 -1.53096567e-46] [ 9.22732889e-10 -6.23082216e-66 1.53096567e-46] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.90904236e-09 1.96435239e-65 -4.82657986e-46] [ 2.90904236e-09 2.83602103e-50 1.63874294e-32] [ 9.26247029e-64 -1.34042694e-09 -2.26283331e-27] [-9.26247029e-64 1.34042694e-09 2.26283331e-27] [-1.78587065e-09 3.39974697e-09 5.73928604e-27] [ 1.78587065e-09 -3.39974697e-09 -5.73926146e-27] [ 1.78587065e-09 3.39974697e-09 5.73924507e-27] [-1.78587065e-09 -3.39974697e-09 -5.73926146e-27]] stress = [-1.94415763e-010 4.23668297e-011 -6.45482943e-011 -5.11164820e-101 -6.22132657e-047 -1.76829962e-064] 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