element(s): ['Al', 'Mg'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1791', '6.0469718', '0.12467986', '0.29233007', '0.95680761'] model name: EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg'] representative atom coordinates = [[0. 0. 0.24967986] [0. 0. 0.41733007] [0. 0. 0.08180761]] spacegroup = 141 cell = [[4.1791, 0, 0], [0, 4.1791, 0], [0, 0, 25.2709]] ========================================= Step Time Energy fmax BFGS: 0 17:57:55 -66.402227 0.2786 BFGS: 1 17:57:55 -66.413012 0.2643 BFGS: 2 17:57:55 -66.504840 0.1683 BFGS: 3 17:57:55 -66.523400 0.1470 BFGS: 4 17:57:55 -66.524779 0.1427 BFGS: 5 17:57:55 -66.528890 0.1304 BFGS: 6 17:57:55 -66.532451 0.1213 BFGS: 7 17:57:55 -66.535341 0.1166 BFGS: 8 17:57:55 -66.536880 0.1158 BFGS: 9 17:57:55 -66.538372 0.1133 BFGS: 10 17:57:55 -66.540868 0.1042 BFGS: 11 17:57:55 -66.544074 0.0846 BFGS: 12 17:57:55 -66.546221 0.0637 BFGS: 13 17:57:55 -66.546942 0.0547 BFGS: 14 17:57:55 -66.547327 0.0512 BFGS: 15 17:57:55 -66.547960 0.0464 BFGS: 16 17:57:55 -66.548976 0.0381 BFGS: 17 17:57:55 -66.550054 0.0445 BFGS: 18 17:57:55 -66.550624 0.0490 BFGS: 19 17:57:55 -66.550856 0.0500 BFGS: 20 17:57:55 -66.551142 0.0499 BFGS: 21 17:57:55 -66.551831 0.0490 BFGS: 22 17:57:55 -66.553473 0.0460 BFGS: 23 17:57:55 -66.555877 0.0414 BFGS: 24 17:57:55 -66.558416 0.0410 BFGS: 25 17:57:55 -66.561049 0.0397 BFGS: 26 17:57:55 -66.563657 0.0362 BFGS: 27 17:57:55 -66.566092 0.0309 BFGS: 28 17:57:55 -66.568194 0.0241 BFGS: 29 17:57:55 -66.569791 0.0158 BFGS: 30 17:57:55 -66.570685 0.0065 BFGS: 31 17:57:55 -66.570785 0.0015 BFGS: 32 17:57:55 -66.570789 0.0007 BFGS: 33 17:57:55 -66.570790 0.0001 BFGS: 34 17:57:55 -66.570790 0.0000 BFGS: 35 17:57:55 -66.570790 0.0000 BFGS: 36 17:57:55 -66.570790 0.0000 BFGS: 37 17:57:55 -66.570790 0.0000 Minimization converged after 37 steps. Maximum force component: 6.959979361817622e-09 eV/Angstrom Maximum stress component: 2.9941787602546607e-10 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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[4.11252732e-33 0.00000000e+00 2.49962031e-01] [5.00000000e-01 5.00000000e-01 7.49962031e-01] [4.55969717e-33 5.00000000e-01 4.99962031e-01] [5.00000000e-01 5.85817433e-33 9.99962031e-01] [5.00000000e-01 0.00000000e+00 5.00037969e-01] [6.13623149e-33 5.00000000e-01 3.79686341e-05] [5.00000000e-01 5.00000000e-01 2.50037969e-01] [0.00000000e+00 0.00000000e+00 7.50037969e-01] [0.00000000e+00 0.00000000e+00 4.20711971e-01] [5.00000000e-01 5.00000000e-01 9.20711971e-01] [1.11947819e-33 5.00000000e-01 6.70711971e-01] [5.00000000e-01 0.00000000e+00 1.70711971e-01] [5.00000000e-01 0.00000000e+00 3.29288029e-01] [2.09360448e-33 5.00000000e-01 8.29288029e-01] [5.00000000e-01 5.00000000e-01 7.92880293e-02] [0.00000000e+00 0.00000000e+00 5.79288029e-01] [4.50369979e-33 0.00000000e+00 8.28828119e-02] [5.00000000e-01 5.00000000e-01 5.82882812e-01] [1.17348056e-32 5.00000000e-01 3.32882812e-01] [5.00000000e-01 8.78726149e-33 8.32882812e-01] [5.00000000e-01 2.48972409e-32 6.67117188e-01] [6.64727683e-33 5.00000000e-01 1.67117188e-01] [5.00000000e-01 5.00000000e-01 4.17117188e-01] [4.72018260e-33 8.78726149e-33 9.17117188e-01]] cellpar = Cell([[4.2081204665753935, -3.3918128282620435e-37, -4.229470801753948e-40], [2.3515576863074873e-37, 4.2081204665753935, -1.2297491852485746e-17], [1.3082894264348207e-39, -7.640537624107041e-17, 24.466967122480703]]) forces = [[ 3.72161673e-49 -2.17345910e-26 6.95997936e-09] [-1.62090904e-33 -2.17345651e-26 6.95997936e-09] [-1.47907950e-32 -2.17345935e-26 6.95997936e-09] [ 3.72161673e-49 -2.17346008e-26 6.95997936e-09] [-3.72161673e-49 2.17345528e-26 -6.95997936e-09] [-1.16502837e-33 2.17346235e-26 -6.95997936e-09] [-3.72161673e-49 2.17346087e-26 -6.95997936e-09] [-3.72161673e-49 2.17346056e-26 -6.95997936e-09] [-4.86272713e-33 1.84463614e-26 -5.90699947e-09] [-4.05227261e-33 1.84463581e-26 -5.90699947e-09] [-1.45881814e-32 1.84463476e-26 -5.90699947e-09] [-6.48363617e-33 1.84463618e-26 -5.90699947e-09] [ 1.17515906e-32 -1.84463553e-26 5.90699947e-09] [ 1.13463633e-32 -1.84463516e-26 5.90699947e-09] [-6.48363617e-33 -1.84463646e-26 5.90699947e-09] [-1.25620451e-32 -1.84463569e-26 5.90699947e-09] [-1.29672723e-32 -1.60058594e-26 5.12549314e-09] [-1.37777269e-32 -1.60058659e-26 5.12549314e-09] [-6.48363617e-33 -1.60058788e-26 5.12549314e-09] [ 2.22874993e-33 -1.60058374e-26 5.12549314e-09] [-3.24181809e-33 1.60058383e-26 -5.12549314e-09] [-2.74068643e-49 1.60058886e-26 -5.12549314e-09] [-2.10718176e-32 1.60058772e-26 -5.12549314e-09] [-1.25620451e-32 1.60058665e-26 -5.12549314e-09]] stress = [-2.99417876e-10 -2.99417876e-10 -2.52479815e-10 -9.87884162e-27 -4.40377722e-49 -6.43220980e-64] energy per atom = -2.7737829153194937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0