element(s): ['Al', 'Fe'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9793'] model name: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.9793, 0, 0], [0, 5.9793, 0], [0, 0, 5.9793]] ========================================= Step Time Energy fmax BFGS: 0 15:57:37 -58.855015 1.777053 BFGS: 1 15:57:37 -58.989265 1.748341 BFGS: 2 15:57:37 -59.247163 1.689884 BFGS: 3 15:57:37 -59.496100 1.628839 BFGS: 4 15:57:37 -59.735682 1.565134 BFGS: 5 15:57:37 -59.965504 1.498697 BFGS: 6 15:57:37 -60.185151 1.429452 BFGS: 7 15:57:37 -60.394195 1.357322 BFGS: 8 15:57:37 -60.592199 1.282230 BFGS: 9 15:57:37 -60.778712 1.204094 BFGS: 10 15:57:37 -60.953271 1.122833 BFGS: 11 15:57:37 -61.113857 1.014781 BFGS: 12 15:57:37 -61.258065 0.909172 BFGS: 13 15:57:37 -61.386881 0.809046 BFGS: 14 15:57:37 -61.500918 0.711715 BFGS: 15 15:57:37 -61.600429 0.615070 BFGS: 16 15:57:37 -61.685390 0.517458 BFGS: 17 15:57:37 -61.755553 0.417592 BFGS: 18 15:57:37 -61.810505 0.314485 BFGS: 19 15:57:37 -61.849700 0.207402 BFGS: 20 15:57:37 -61.872500 0.095810 BFGS: 21 15:57:37 -61.878459 0.003882 BFGS: 22 15:57:37 -61.878468 0.000070 BFGS: 23 15:57:37 -61.878468 0.000000 BFGS: 24 15:57:37 -61.878468 0.000000 Minimization converged after 24 steps. Maximum force component: 6.441631255256636e-31 eV/Angstrom Maximum stress component: 5.4390296187046026e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.44394859e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [1.22197429e-48 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.599363012919998, 3.356670307173097e-32, -1.7039746388113323e-32], [1.7514132489137668e-32, 5.599363012919998, 3.522067269033353e-18], [1.989607874026614e-32, 3.522067269033359e-18, 5.599363012919998]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.72543694e-31 4.37110692e-31 5.61485939e-31] [-6.03902930e-32 -5.24820404e-31 5.78021376e-31] [ 5.75145648e-32 1.78295151e-31 -3.45087389e-31] [-9.20233036e-32 -3.47963117e-31 6.44163126e-31] [ 3.45087389e-32 6.03902930e-31 8.05203907e-32] [-1.58165053e-31 -5.32009724e-31 -3.10578650e-31] [ 3.45087389e-32 -1.43786412e-31 3.39335932e-31] [ 6.03902930e-32 2.99075737e-31 -2.07052433e-31]] stress = [-5.43902962e-14 -5.43902962e-14 -5.43902962e-14 1.32645565e-30 1.63806816e-35 -1.95269908e-53] energy per atom = -3.8674042617093893 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0