element(s): ['Fe', 'Ni'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5246', '2.3552176'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[3.5246, 0, 0], [0, 3.5246, 0], [0, 0, 8.3012]] ========================================= Step Time Energy fmax BFGS: 0 16:33:31 -34.136605 2.490328 BFGS: 1 16:33:31 -34.273777 2.328854 BFGS: 2 16:33:31 -34.446339 2.088542 BFGS: 3 16:33:31 -34.593634 1.837954 BFGS: 4 16:33:31 -34.714364 1.583988 BFGS: 5 16:33:31 -34.808761 1.341184 BFGS: 6 16:33:32 -34.879109 1.117998 BFGS: 7 16:33:32 -34.929522 0.918287 BFGS: 8 16:33:32 -34.965503 0.744712 BFGS: 9 16:33:32 -34.993083 0.602411 BFGS: 10 16:33:32 -35.017155 0.606569 BFGS: 11 16:33:32 -35.040237 0.674838 BFGS: 12 16:33:32 -35.063226 0.710913 BFGS: 13 16:33:32 -35.086284 0.721453 BFGS: 14 16:33:33 -35.109259 0.711537 BFGS: 15 16:33:33 -35.131831 0.685373 BFGS: 16 16:33:33 -35.153680 0.645419 BFGS: 17 16:33:33 -35.174517 0.593187 BFGS: 18 16:33:33 -35.194052 0.529903 BFGS: 19 16:33:33 -35.212107 0.456453 BFGS: 20 16:33:33 -35.228344 0.377969 BFGS: 21 16:33:33 -35.242106 0.303500 BFGS: 22 16:33:34 -35.253170 0.239104 BFGS: 23 16:33:34 -35.261640 0.180667 BFGS: 24 16:33:34 -35.267683 0.111464 BFGS: 25 16:33:34 -35.270136 0.058248 BFGS: 26 16:33:34 -35.270843 0.003170 BFGS: 27 16:33:34 -35.270845 0.000190 BFGS: 28 16:33:34 -35.270845 0.000023 BFGS: 29 16:33:34 -35.270845 0.000002 BFGS: 30 16:33:34 -35.270845 0.000000 BFGS: 31 16:33:35 -35.270845 0.000000 Minimization converged after 31 steps. Maximum force component: 1.3094572268527636e-31 eV/Angstrom Maximum stress component: 7.035605951644454e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.20148267e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.35091772e-34]] cellpar = Cell([[3.5589467385547695, 1.5369290868370135e-36, 5.999556398680666e-32], [2.2192605865699807e-36, 3.5589467385547673, 2.3675709738164717e-17], [-1.628940342509721e-33, 5.367928610405371e-17, 7.082386088930553]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.38674054e-32 -1.09668514e-32 -1.30945723e-31] [-6.58011081e-32 6.61648285e-49 8.72971485e-32] [-4.38674054e-32 1.09668514e-32 -1.09121436e-31] [-2.19337027e-32 -5.37589231e-49 -7.09289331e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 7.04904040e-12 7.04904040e-12 7.03560595e-11 3.86658047e-26 -6.24617989e-44 -3.43275129e-59] energy per atom = -4.408855638002668 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0