element(s): ['Al', 'Fe'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0562'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.0562, 0, 0], [0, 7.0562, 0], [0, 0, 7.0562]] ========================================= Step Time Energy fmax BFGS: 0 17:16:19 -223.620667 6.8309 BFGS: 1 17:16:19 -224.629761 6.6217 BFGS: 2 17:16:19 -225.609743 6.4219 BFGS: 3 17:16:19 -226.555669 6.1884 BFGS: 4 17:16:19 -227.465598 5.9418 BFGS: 5 17:16:19 -228.337535 5.6817 BFGS: 6 17:16:20 -229.171486 5.4501 BFGS: 7 17:16:20 -229.967570 5.1619 BFGS: 8 17:16:20 -230.719284 4.8584 BFGS: 9 17:16:20 -231.424299 4.5391 BFGS: 10 17:16:20 -232.080191 4.2033 BFGS: 11 17:16:20 -232.684444 3.8505 BFGS: 12 17:16:20 -233.234439 3.4798 BFGS: 13 17:16:20 -233.728517 3.1097 BFGS: 14 17:16:20 -234.164616 2.7017 BFGS: 15 17:16:20 -234.538015 2.2736 BFGS: 16 17:16:20 -234.845658 1.8248 BFGS: 17 17:16:20 -235.084374 1.3544 BFGS: 18 17:16:20 -235.250862 0.8616 BFGS: 19 17:16:20 -235.341697 0.3455 BFGS: 20 17:16:20 -235.358464 0.0135 BFGS: 21 17:16:20 -235.358489 0.0002 BFGS: 22 17:16:20 -235.358489 0.0000 BFGS: 23 17:16:20 -235.358489 0.0000 Minimization converged after 23 steps. Maximum force component: 7.118063761527833e-30 eV/Angstrom Maximum stress component: 6.57159913974396e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 1.20113958e-33] [2.37214491e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.70753271e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.767413349822675, 1.2075238057758518e-32, -4.575114832032889e-34], [-8.556278645633628e-33, 6.767413349822675, 4.2894255658532166e-18], [3.328269445022724e-33, 4.289425565853203e-18, 6.767413349822675]]) forces = [[-6.95123414e-32 -1.66829619e-31 6.08232987e-32] [-2.78049366e-32 -1.33811257e-31 -6.95123414e-33] [-4.69208305e-32 -5.08308997e-32 -2.58499020e-32] [-1.06006321e-31 -6.25611073e-32 -2.78049366e-32] [ 8.34148097e-32 -4.17074049e-32 -2.08537024e-32] [ 2.43293195e-32 2.15488258e-31 4.17074049e-32] [-3.47561707e-33 -2.17226067e-32 -4.51830219e-32] [ 1.39024683e-32 1.38155779e-31 5.56098731e-32] [ 9.45367843e-31 1.55707645e-30 8.89757970e-31] [ 3.78147137e-30 4.22635036e-30 2.44683442e-30] [-1.33463696e-30 -1.12792004e-48 -1.77951594e-30] [-2.78049366e-32 -8.34148097e-31 -8.34148097e-31] [-1.55707645e-30 -3.00293315e-30 2.22439493e-30] [-1.11219746e-31 -1.11219746e-30 3.33659239e-31] [ 3.12704406e-64 4.44878985e-31 1.77951594e-30] [-7.78538224e-31 2.22439493e-30 1.11219746e-30] [-2.22439493e-31 -6.11708605e-31 -2.78049366e-31] [ 5.56098731e-32 -7.78538224e-31 2.00195543e-30] [ 1.77951594e-30 2.22439493e-31 -6.67318478e-31] [-1.89073569e-30 -4.44878985e-31 -2.78049366e-30] [-9.21645449e-64 1.33463696e-30 1.55707645e-30] [-1.33463696e-30 -2.22439493e-30 -8.89757970e-31] [ 1.52927151e-30 3.80927631e-30 7.11806376e-30] [-6.67318478e-31 8.89757970e-31 8.89757970e-31]] stress = [-6.57159914e-14 -6.57159914e-14 -6.57159914e-14 -1.78433397e-30 1.14832222e-32 1.83845054e-48] energy per atom = -9.80660370543576 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0