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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_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 18:16:19 -32.989412 1.3993 BFGS: 1 18:16:19 -33.040111 1.3897 BFGS: 2 18:16:19 -33.161846 1.3619 BFGS: 3 18:16:19 -33.276551 1.3251 BFGS: 4 18:16:19 -33.383764 1.2797 BFGS: 5 18:16:19 -33.483042 1.2263 BFGS: 6 18:16:19 -33.573977 1.1653 BFGS: 7 18:16:19 -33.656196 1.0971 BFGS: 8 18:16:19 -33.729425 1.0259 BFGS: 9 18:16:19 -33.793888 0.9649 BFGS: 10 18:16:19 -33.850599 0.9293 BFGS: 11 18:16:19 -33.901435 0.9308 BFGS: 12 18:16:19 -33.948688 0.9678 BFGS: 13 18:16:19 -33.994034 1.0184 BFGS: 14 18:16:19 -34.037621 1.0463 BFGS: 15 18:16:19 -34.077959 1.0196 BFGS: 16 18:16:19 -34.112803 0.9219 BFGS: 17 18:16:19 -34.140849 0.7654 BFGS: 18 18:16:19 -34.163662 0.7781 BFGS: 19 18:16:19 -34.186248 0.8625 BFGS: 20 18:16:19 -34.214355 0.9053 BFGS: 21 18:16:19 -34.250290 0.9052 BFGS: 22 18:16:19 -34.293685 0.8684 BFGS: 23 18:16:19 -34.342713 0.8055 BFGS: 24 18:16:19 -34.394720 0.7304 BFGS: 25 18:16:19 -34.446410 0.6428 BFGS: 26 18:16:19 -34.494106 0.5417 BFGS: 27 18:16:19 -34.535075 0.4323 BFGS: 28 18:16:19 -34.566789 0.3212 BFGS: 29 18:16:19 -34.589082 0.2105 BFGS: 30 18:16:19 -34.602349 0.1011 BFGS: 31 18:16:19 -34.606939 0.0139 BFGS: 32 18:16:19 -34.606960 0.0113 BFGS: 33 18:16:19 -34.606984 0.0027 BFGS: 34 18:16:19 -34.606986 0.0006 BFGS: 35 18:16:19 -34.606986 0.0000 BFGS: 36 18:16:19 -34.606986 0.0000 BFGS: 37 18:16:19 -34.606986 0.0000 BFGS: 38 18:16:19 -34.606986 0.0000 Minimization converged after 38 steps. Maximum force component: 8.284612452853501e-31 eV/Angstrom Maximum stress component: 4.1577944613630595e-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] [1.66624249e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [1.33399525e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [8.67220273e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.58467686e-34]] cellpar = Cell([[3.5504531434456426, -1.2266615792460983e-36, -1.0814725204682875e-32], [-2.6954465251610067e-36, 3.5504531434456417, 2.836457236165935e-17], [5.673353904430374e-33, 7.21699409098194e-17, 6.721276127051523]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.75254275e-32 4.37627138e-32 8.28461245e-31] [-4.19576915e-64 -5.33737921e-48 -4.97076747e-31] [-1.31117786e-64 -1.66793100e-48 -1.55336483e-31] [ 4.37627138e-32 8.75254275e-32 -3.10672967e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.15779446e-11 -4.15779446e-11 -2.00882927e-11 1.22194665e-26 -1.29129344e-34 9.42220841e-50] energy per atom = -4.325873219450079 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0