element(s): ['Al', 'Sm'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9275'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Sm'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.9275, 0, 0], [0, 7.9275, 0], [0, 0, 7.9275]] ========================================= Step Time Energy fmax BFGS: 0 19:37:51 -236.468187 7.6002 BFGS: 1 19:37:51 -237.592913 7.3942 BFGS: 2 19:37:51 -238.686183 7.1800 BFGS: 3 19:37:51 -239.746023 6.9490 BFGS: 4 19:37:51 -240.770236 6.7049 BFGS: 5 19:37:51 -241.756796 6.4469 BFGS: 6 19:37:51 -242.703599 6.1747 BFGS: 7 19:37:51 -243.608452 5.8875 BFGS: 8 19:37:51 -244.469079 5.5849 BFGS: 9 19:37:51 -245.283110 5.2661 BFGS: 10 19:37:51 -246.048083 4.9307 BFGS: 11 19:37:52 -246.761437 4.5778 BFGS: 12 19:37:52 -247.420509 4.2068 BFGS: 13 19:37:52 -248.022758 3.8456 BFGS: 14 19:37:52 -248.569174 3.4366 BFGS: 15 19:37:52 -249.052737 3.0074 BFGS: 16 19:37:52 -249.470338 2.5570 BFGS: 17 19:37:52 -249.818749 2.0847 BFGS: 18 19:37:52 -250.094609 1.5896 BFGS: 19 19:37:52 -250.294430 1.0707 BFGS: 20 19:37:52 -250.414583 0.5272 BFGS: 21 19:37:52 -250.451449 0.0245 BFGS: 22 19:37:52 -250.451526 0.0005 BFGS: 23 19:37:52 -250.451526 0.0000 BFGS: 24 19:37:52 -250.451526 0.0000 Minimization converged after 24 steps. Maximum force component: 4.734987111156085e-30 eV/Angstrom Maximum stress component: 5.463040832876525e-13 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', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.60188218e-17] [5.60188218e-17 0.00000000e+00 5.00000000e-01] [5.60188218e-17 5.00000000e-01 5.60188218e-17] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[7.581864320248347, 9.054669135614918e-33, 1.3835058279803207e-32], [3.77684134138497e-33, 7.581864320248347, -4.793682778753882e-17], [-2.0389017230821025e-32, -4.793682778753879e-17, 7.581864320248347]]) forces = [[ 6.23024620e-31 -5.60722158e-31 1.24604924e-31] [ 1.93137632e-30 3.69291888e-48 -5.84085581e-31] [ 1.09029308e-31 6.23024620e-32 -4.12753811e-31] [-1.86907386e-31 3.30981829e-31 -1.30835170e-30] [-9.34536930e-32 3.42663541e-31 -4.51692849e-31] [-3.11512310e-31 2.49209848e-31 5.60722158e-31] [ 1.09029308e-31 -6.23024620e-32 -5.91873389e-31] [ 4.04966003e-31 -3.73814772e-31 1.24604924e-31] [-2.49209848e-31 -2.49209848e-31 1.57564539e-48] [-1.74671106e-63 5.29570927e-31 7.47629544e-31] [ 3.34875733e-31 -3.27087925e-31 9.34536930e-32] [ 1.41477792e-63 -1.86907386e-31 -5.60722158e-31] [ 9.34536930e-31 -4.36117234e-31 -5.45146542e-32] [ 2.64785463e-31 8.72234468e-31 1.24604924e-31] [-4.90631888e-31 1.86907386e-31 8.09932006e-31] [ 5.06207504e-31 -4.67268465e-31 2.18058617e-31] [ 1.99367878e-30 1.24604924e-30 1.61986401e-30] [-2.24288863e-30 -1.30835170e-30 -2.49209848e-31] [ 1.24604924e-30 3.98735757e-30 1.37065416e-30] [-8.09932006e-31 2.24288863e-30 -1.41808085e-47] [-1.12144432e-30 2.49209848e-31 2.49209848e-31] [-4.73498711e-30 2.11828371e-30 -7.47629544e-31] [-9.96839392e-31 -3.73814772e-30 2.36346809e-47] [-2.86591325e-30 -2.49209848e-31 9.96839392e-31]] stress = [-5.46304083e-13 -5.46304083e-13 -5.46304083e-13 -9.60380067e-31 -5.03921452e-61 9.79825785e-62] energy per atom = -10.43548026757505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0