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_BelandTammMu_2017_FeNiCr__MO_715003088863_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 15:29:53 -32.989412 1.399270 BFGS: 1 15:29:53 -33.040111 1.389735 BFGS: 2 15:29:53 -33.161846 1.361882 BFGS: 3 15:29:53 -33.276551 1.325053 BFGS: 4 15:29:53 -33.383764 1.279670 BFGS: 5 15:29:53 -33.483042 1.226256 BFGS: 6 15:29:53 -33.573977 1.165304 BFGS: 7 15:29:53 -33.656196 1.097054 BFGS: 8 15:29:53 -33.729425 1.025876 BFGS: 9 15:29:53 -33.793888 0.964895 BFGS: 10 15:29:53 -33.850599 0.929311 BFGS: 11 15:29:53 -33.901435 0.930758 BFGS: 12 15:29:53 -33.948688 0.967755 BFGS: 13 15:29:53 -33.994033 1.018445 BFGS: 14 15:29:53 -34.037621 1.046312 BFGS: 15 15:29:53 -34.077959 1.019602 BFGS: 16 15:29:53 -34.112803 0.921924 BFGS: 17 15:29:53 -34.140849 0.765364 BFGS: 18 15:29:53 -34.163662 0.778118 BFGS: 19 15:29:53 -34.186248 0.862525 BFGS: 20 15:29:53 -34.214344 0.906134 BFGS: 21 15:29:53 -34.250343 0.906392 BFGS: 22 15:29:53 -34.293861 0.869365 BFGS: 23 15:29:53 -34.342999 0.806010 BFGS: 24 15:29:53 -34.395048 0.730142 BFGS: 25 15:29:53 -34.446646 0.642006 BFGS: 26 15:29:53 -34.494172 0.541468 BFGS: 27 15:29:53 -34.535044 0.432423 BFGS: 28 15:29:53 -34.566760 0.321453 BFGS: 29 15:29:53 -34.589060 0.210793 BFGS: 30 15:29:53 -34.602339 0.101445 BFGS: 31 15:29:53 -34.606940 0.013578 BFGS: 32 15:29:53 -34.606961 0.011029 BFGS: 33 15:29:53 -34.606983 0.002995 BFGS: 34 15:29:53 -34.606986 0.000626 BFGS: 35 15:29:53 -34.606986 0.000023 BFGS: 36 15:29:53 -34.606986 0.000003 BFGS: 37 15:29:53 -34.606986 0.000000 BFGS: 38 15:29:53 -34.606986 0.000000 Minimization converged after 38 steps. Maximum force component: 1.6569221088231735e-31 eV/Angstrom Maximum stress component: 7.412698955849408e-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] [1.54784921e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [9.39860220e-34 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [1.15629375e-48 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.5504529962072495, -3.414055250899213e-36, -1.222327425572085e-32], [2.1743546780944653e-36, 3.55045299620725, -1.0618413980229934e-16], [2.2192406737273817e-32, -2.6802514179521153e-16, 6.721274578499583]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.41914765e-64 2.18813560e-32 -1.03557632e-31] [-1.36784667e-64 -2.18813560e-32 -4.14230527e-32] [-1.36771266e-64 1.65183247e-48 -4.14230527e-32] [ 2.18813560e-32 2.18813560e-32 -1.65692211e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-7.41269896e-11 -7.41269896e-11 -3.72643910e-11 2.79862999e-26 -1.96189460e-43 6.06933754e-59] energy per atom = -4.325873222485444 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0