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: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000 ==== 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 11:42:31 -78.323051 1.753646 BFGS: 1 11:42:31 -78.454193 1.736144 BFGS: 2 11:42:31 -78.711949 1.700429 BFGS: 3 11:42:31 -78.964268 1.663650 BFGS: 4 11:42:31 -79.210989 1.625786 BFGS: 5 11:42:32 -79.451949 1.586817 BFGS: 6 11:42:32 -79.686978 1.546720 BFGS: 7 11:42:32 -79.915907 1.505473 BFGS: 8 11:42:32 -80.138561 1.463053 BFGS: 9 11:42:32 -80.354763 1.419439 BFGS: 10 11:42:32 -80.564332 1.374606 BFGS: 11 11:42:32 -80.767083 1.328530 BFGS: 12 11:42:32 -80.962828 1.281189 BFGS: 13 11:42:32 -81.151375 1.232557 BFGS: 14 11:42:32 -81.332529 1.182609 BFGS: 15 11:42:32 -81.506091 1.131320 BFGS: 16 11:42:32 -81.671857 1.078664 BFGS: 17 11:42:32 -81.829620 1.024615 BFGS: 18 11:42:32 -81.979170 0.969147 BFGS: 19 11:42:32 -82.120292 0.912233 BFGS: 20 11:42:32 -82.252767 0.853844 BFGS: 21 11:42:33 -82.376370 0.793954 BFGS: 22 11:42:33 -82.490876 0.732532 BFGS: 23 11:42:33 -82.596052 0.669552 BFGS: 24 11:42:33 -82.691662 0.604982 BFGS: 25 11:42:33 -82.777466 0.538794 BFGS: 26 11:42:33 -82.853257 0.471511 BFGS: 27 11:42:33 -82.918835 0.402569 BFGS: 28 11:42:33 -82.973940 0.331875 BFGS: 29 11:42:33 -83.018307 0.259378 BFGS: 30 11:42:33 -83.051662 0.185034 BFGS: 31 11:42:33 -83.073723 0.108805 BFGS: 32 11:42:33 -83.084207 0.030657 BFGS: 33 11:42:33 -83.085095 0.000531 BFGS: 34 11:42:33 -83.085095 0.000003 BFGS: 35 11:42:33 -83.085095 0.000000 Minimization converged after 35 steps. Maximum force component: 1.948718867768055e-30 eV/Angstrom Maximum stress component: 1.613079600410809e-11 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 = [[2.54508023e-34 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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([[6.587452379739334, -1.0060446853433626e-32, 8.599053746116963e-33], [1.1820319866248356e-32, 6.587452379739334, -2.5143131399283493e-17], [-1.603731853829585e-33, -2.51431313992835e-17, 6.587452379739334]]) forces = [[ 5.41310797e-32 2.57122628e-31 -2.70655398e-32] [-8.11966195e-32 5.68376336e-31 -2.97720938e-31] [ 3.78917558e-31 1.35327699e-31 2.70655398e-31] [-8.11966195e-32 -5.41310797e-32 1.08262159e-31] [-1.09968179e-63 -6.49572956e-31 -2.70655398e-31] [-2.16524319e-31 2.70655398e-32 8.11966195e-32] [-2.16524319e-31 -4.60114177e-31 1.62393239e-31] [-1.35327699e-31 5.41310797e-32 -2.43589858e-31] [ 4.33048637e-31 7.57835115e-31 6.22507416e-31] [ 2.16524319e-31 -1.27208037e-30 6.49572956e-31] [-1.08262159e-31 1.89458779e-31 2.70655398e-31] [-1.35327699e-31 2.70655398e-31 4.33048637e-31] [ 2.16524319e-31 -1.94871887e-30 4.33048637e-31] [ 1.08262159e-31 -1.08262159e-31 4.13217362e-49] [ 4.33048637e-31 -6.63105726e-31 2.53095634e-48] [ 3.24786478e-31 1.05555605e-30 6.49572956e-31] [ 5.41310797e-32 5.95441876e-31 7.57835115e-31] [-2.43589858e-31 1.08262159e-31 -4.13217362e-49] [-3.13234817e-64 -1.48860469e-31 1.89458779e-31] [ 1.08262159e-31 5.41310797e-32 -2.43589858e-31] [ 4.87179717e-31 8.66097275e-31 6.49572956e-31] [ 1.08262159e-31 -3.24786478e-31 4.33048637e-31] [ 1.08262159e-31 1.16381821e-30 2.16524319e-31] [ 2.70655398e-31 1.05555605e-30 5.95441876e-31]] stress = [ 1.61307960e-11 1.61307960e-11 1.61307960e-11 -3.05555653e-27 1.08185618e-60 -5.41551497e-60] energy per atom = -3.4618789695908205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0