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 17:09:56 -66.402227 0.278595 BFGS: 1 17:09:56 -66.413012 0.264286 BFGS: 2 17:09:57 -66.504840 0.168318 BFGS: 3 17:09:57 -66.523400 0.146960 BFGS: 4 17:09:57 -66.524779 0.142746 BFGS: 5 17:09:57 -66.528890 0.130437 BFGS: 6 17:09:57 -66.532451 0.121280 BFGS: 7 17:09:57 -66.535341 0.116632 BFGS: 8 17:09:57 -66.536880 0.115754 BFGS: 9 17:09:57 -66.538372 0.113327 BFGS: 10 17:09:57 -66.540868 0.104209 BFGS: 11 17:09:57 -66.544074 0.084640 BFGS: 12 17:09:57 -66.546221 0.063738 BFGS: 13 17:09:57 -66.546942 0.054672 BFGS: 14 17:09:57 -66.547327 0.051219 BFGS: 15 17:09:57 -66.547960 0.046361 BFGS: 16 17:09:57 -66.548976 0.038141 BFGS: 17 17:09:58 -66.550054 0.044523 BFGS: 18 17:09:58 -66.550624 0.048991 BFGS: 19 17:09:58 -66.550856 0.049954 BFGS: 20 17:09:58 -66.551142 0.049940 BFGS: 21 17:09:58 -66.551831 0.049017 BFGS: 22 17:09:58 -66.553473 0.045999 BFGS: 23 17:09:58 -66.555877 0.041378 BFGS: 24 17:09:58 -66.558416 0.040999 BFGS: 25 17:09:58 -66.561049 0.039669 BFGS: 26 17:09:58 -66.563657 0.036173 BFGS: 27 17:09:58 -66.566092 0.030911 BFGS: 28 17:09:58 -66.568194 0.024112 BFGS: 29 17:09:58 -66.569791 0.015842 BFGS: 30 17:09:58 -66.570685 0.006546 BFGS: 31 17:09:58 -66.570785 0.001524 BFGS: 32 17:09:58 -66.570789 0.000701 BFGS: 33 17:09:58 -66.570790 0.000050 BFGS: 34 17:09:58 -66.570790 0.000010 BFGS: 35 17:09:58 -66.570790 0.000002 BFGS: 36 17:09:59 -66.570790 0.000000 BFGS: 37 17:09:59 -66.570790 0.000000 Minimization converged after 37 steps. Maximum force component: 6.959973015562179e-09 eV/Angstrom Maximum stress component: 2.9941793931774294e-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 = [[0.00000000e+00 0.00000000e+00 2.49962031e-01] [5.00000000e-01 5.00000000e-01 7.49962031e-01] [0.00000000e+00 5.00000000e-01 4.99962031e-01] [5.00000000e-01 5.85817433e-33 9.99962031e-01] [5.00000000e-01 1.17163487e-32 5.00037969e-01] [0.00000000e+00 5.00000000e-01 3.79686341e-05] [5.00000000e-01 5.00000000e-01 2.50037969e-01] [0.00000000e+00 0.00000000e+00 7.50037969e-01] [7.95965980e-34 0.00000000e+00 4.20711971e-01] [5.00000000e-01 5.00000000e-01 9.20711971e-01] [0.00000000e+00 5.00000000e-01 6.70711971e-01] [5.00000000e-01 4.39363075e-33 1.70711971e-01] [5.00000000e-01 0.00000000e+00 3.29288029e-01] [1.26280548e-32 5.00000000e-01 8.29288029e-01] [5.00000000e-01 5.00000000e-01 7.92880293e-02] [1.77491008e-32 2.92908716e-33 5.79288029e-01] [0.00000000e+00 0.00000000e+00 8.28828119e-02] [5.00000000e-01 5.00000000e-01 5.82882812e-01] [7.23375760e-33 5.00000000e-01 3.32882812e-01] [5.00000000e-01 0.00000000e+00 8.32882812e-01] [5.00000000e-01 1.17163487e-32 6.67117188e-01] [8.36869473e-33 5.00000000e-01 1.67117188e-01] [5.00000000e-01 5.00000000e-01 4.17117188e-01] [5.11422878e-33 5.85817433e-32 9.17117188e-01]] cellpar = Cell([[4.2081204665753935, -1.4552918811391242e-37, 8.972750949468032e-39], [-4.45407022723036e-37, 4.208120466575394, 2.266509354954271e-17], [-2.6265986101996146e-38, 1.3982926492272179e-16, 24.466967122480693]]) forces = [[ 3.69769875e-32 3.97764276e-26 6.95997302e-09] [ 5.18690894e-32 3.97762719e-26 6.95997302e-09] [-2.22874993e-32 3.97764924e-26 6.95997302e-09] [ 8.20585203e-33 3.97763108e-26 6.95997302e-09] [-2.49214765e-32 -3.97763497e-26 -6.95997302e-09] [ 3.89018170e-32 -3.97764146e-26 -6.95997302e-09] [ 1.58038632e-32 -3.97763627e-26 -6.95997302e-09] [ 3.24181809e-32 -3.97764016e-26 -6.95997302e-09] [-1.94509085e-32 -3.37586947e-26 -5.90699871e-09] [-2.97842037e-32 -3.37586558e-26 -5.90699871e-09] [ 5.59213620e-32 -3.37586039e-26 -5.90699871e-09] [ 5.67318165e-32 -3.37586623e-26 -5.90699871e-09] [-2.73528401e-32 3.37585780e-26 5.90699871e-09] [-5.51109075e-32 3.37587206e-26 5.90699871e-09] [-1.35345905e-31 3.37586299e-26 5.90699871e-09] [-1.28051814e-31 3.37586039e-26 5.90699871e-09] [ 1.05359088e-31 2.92922978e-26 5.12549362e-09] [ 5.22743166e-32 2.92922849e-26 5.12549362e-09] [-5.18690894e-32 2.92922330e-26 5.12549362e-09] [-4.70063623e-32 2.92921811e-26 5.12549362e-09] [-5.83527256e-32 -2.92923108e-26 -5.12549362e-09] [-9.72545426e-32 -2.92923627e-26 -5.12549362e-09] [ 3.68756807e-32 -2.92923951e-26 -5.12549362e-09] [ 4.53854532e-32 -2.92922719e-26 -5.12549362e-09]] stress = [-2.99417939e-10 -2.99417939e-10 -2.52480037e-10 -2.41598298e-26 8.84150566e-48 -8.33532806e-63] energy per atom = -2.773782915319503 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0