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 15:29:53 -32.989412 1.399271 BFGS: 1 15:29:53 -33.040111 1.389734 BFGS: 2 15:29:53 -33.161846 1.361885 BFGS: 3 15:29:53 -33.276551 1.325051 BFGS: 4 15:29:53 -33.383764 1.279668 BFGS: 5 15:29:53 -33.483042 1.226256 BFGS: 6 15:29:53 -33.573977 1.165302 BFGS: 7 15:29:53 -33.656196 1.097055 BFGS: 8 15:29:53 -33.729425 1.025875 BFGS: 9 15:29:53 -33.793888 0.964898 BFGS: 10 15:29:53 -33.850599 0.929310 BFGS: 11 15:29:53 -33.901435 0.930751 BFGS: 12 15:29:53 -33.948688 0.967754 BFGS: 13 15:29:53 -33.994034 1.018448 BFGS: 14 15:29:53 -34.037621 1.046310 BFGS: 15 15:29:53 -34.077959 1.019605 BFGS: 16 15:29:53 -34.112803 0.921920 BFGS: 17 15:29:53 -34.140849 0.765364 BFGS: 18 15:29:53 -34.163662 0.778116 BFGS: 19 15:29:54 -34.186248 0.862523 BFGS: 20 15:29:54 -34.214355 0.905288 BFGS: 21 15:29:54 -34.250290 0.905172 BFGS: 22 15:29:54 -34.293685 0.868403 BFGS: 23 15:29:54 -34.342713 0.805540 BFGS: 24 15:29:54 -34.394720 0.730405 BFGS: 25 15:29:54 -34.446410 0.642782 BFGS: 26 15:29:54 -34.494106 0.541712 BFGS: 27 15:29:54 -34.535075 0.432281 BFGS: 28 15:29:54 -34.566789 0.321200 BFGS: 29 15:29:54 -34.589082 0.210478 BFGS: 30 15:29:54 -34.602349 0.101114 BFGS: 31 15:29:54 -34.606939 0.013919 BFGS: 32 15:29:54 -34.606960 0.011252 BFGS: 33 15:29:54 -34.606984 0.002709 BFGS: 34 15:29:54 -34.606986 0.000551 BFGS: 35 15:29:54 -34.606986 0.000020 BFGS: 36 15:29:54 -34.606986 0.000002 BFGS: 37 15:29:54 -34.606986 0.000000 BFGS: 38 15:29:54 -34.606986 0.000000 Minimization converged after 38 steps. Maximum force component: 9.32018900946019e-31 eV/Angstrom Maximum stress component: 4.157774617585387e-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] [3.20069982e-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] [6.26325753e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.16935371e-34]] cellpar = Cell([[3.550453143445642, -1.7995252511429583e-36, -4.852395624916914e-32], [-2.1799162408905726e-36, 3.550453143445642, -2.8539804057934494e-17], [-2.576475185508512e-33, -6.555810483605405e-17, 6.7212761270515236]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.37627138e-32 -8.75254275e-32 -4.97076747e-31] [ 6.35015823e-65 2.18813569e-32 -1.65692249e-31] [ 4.76631324e-65 -4.37627138e-32 -1.24269187e-31] [ 8.75254275e-32 2.18813569e-32 9.32018901e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.15777462e-11 -4.15777462e-11 -2.00880512e-11 -1.09651982e-26 2.01764600e-35 1.32007076e-50] energy per atom = -4.325873219450081 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0