element(s): ['Cr', '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: ['7.3383'] model name: MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.3383, 0, 0], [0, 7.3383, 0], [0, 0, 7.3383]] ========================================= Step Time Energy fmax BFGS: 0 12:48:19 -88.016318 2.301822 BFGS: 1 12:48:19 -88.242683 2.287379 BFGS: 2 12:48:20 -88.584092 2.264571 BFGS: 3 12:48:20 -88.922002 2.240721 BFGS: 4 12:48:21 -89.256255 2.215802 BFGS: 5 12:48:21 -89.586688 2.189791 BFGS: 6 12:48:22 -89.913136 2.162659 BFGS: 7 12:48:22 -90.235428 2.134381 BFGS: 8 12:48:23 -90.553391 2.104929 BFGS: 9 12:48:23 -90.866847 2.074275 BFGS: 10 12:48:24 -91.175612 2.042391 BFGS: 11 12:48:24 -91.479501 2.009247 BFGS: 12 12:48:25 -91.778322 1.974815 BFGS: 13 12:48:25 -92.071880 1.939063 BFGS: 14 12:48:26 -92.359974 1.901961 BFGS: 15 12:48:26 -92.642399 1.863477 BFGS: 16 12:48:27 -92.918946 1.823579 BFGS: 17 12:48:27 -93.189400 1.782234 BFGS: 18 12:48:28 -93.453542 1.739409 BFGS: 19 12:48:28 -93.711147 1.695070 BFGS: 20 12:48:28 -93.961986 1.649182 BFGS: 21 12:48:29 -94.205823 1.601709 BFGS: 22 12:48:30 -94.442417 1.552614 BFGS: 23 12:48:30 -94.671524 1.501862 BFGS: 24 12:48:30 -94.892891 1.449413 BFGS: 25 12:48:31 -95.106261 1.395230 BFGS: 26 12:48:31 -95.311371 1.339273 BFGS: 27 12:48:32 -95.507952 1.281502 BFGS: 28 12:48:32 -95.695729 1.221877 BFGS: 29 12:48:33 -95.874421 1.160354 BFGS: 30 12:48:33 -96.043739 1.096892 BFGS: 31 12:48:34 -96.203389 1.031447 BFGS: 32 12:48:34 -96.353071 0.963975 BFGS: 33 12:48:35 -96.492478 0.894431 BFGS: 34 12:48:35 -96.621295 0.822767 BFGS: 35 12:48:36 -96.739200 0.748939 BFGS: 36 12:48:36 -96.845865 0.672896 BFGS: 37 12:48:37 -96.940956 0.594591 BFGS: 38 12:48:37 -97.024127 0.513973 BFGS: 39 12:48:38 -97.095029 0.430991 BFGS: 40 12:48:38 -97.153304 0.345593 BFGS: 41 12:48:39 -97.198584 0.257727 BFGS: 42 12:48:39 -97.230496 0.167338 BFGS: 43 12:48:40 -97.248656 0.074371 BFGS: 44 12:48:40 -97.253022 0.001894 BFGS: 45 12:48:41 -97.253024 0.000021 BFGS: 46 12:48:41 -97.253024 0.000000 Minimization converged after 46 steps. Maximum force component: 2.656507824994829e-31 eV/Angstrom Maximum stress component: 4.1376154438728957e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 1.47409310e-33 2.05689933e-34] [4.30090351e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 7.61805727e-33 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([[6.6742147908357286, 1.567760708876329e-32, -7.600507696906646e-34], [-1.1607201704385402e-34, 6.6742147908357286, 1.0491826643227634e-18], [1.2865419789909823e-33, 1.0491826643227619e-18, 6.6742147908357286]]) forces = [[ 8.56938008e-34 2.82789543e-32 -6.85550406e-33] [-1.88526362e-32 -6.85550406e-33 1.88526362e-32] [-1.71387602e-32 6.85550406e-33 -2.74220163e-32] [-1.37110081e-32 -1.71387602e-33 3.42775203e-33] [-1.24232150e-67 -3.08497683e-32 -3.42775203e-33] [-1.02832561e-32 -3.42775203e-33 -5.38840616e-52] [ 1.19971321e-32 -2.57081402e-32 1.45679461e-32] [ 1.02832561e-32 -2.05665122e-32 6.85550406e-33] [ 6.85550406e-33 2.05665122e-32 2.05665122e-32] [-1.57433990e-65 1.83384734e-31 -6.51272886e-32] [-9.14120474e-66 -8.22660488e-32 -5.48440325e-32] [ 1.02832561e-32 1.16543569e-31 -4.79885285e-32] [-8.22660488e-32 1.37110081e-32 -8.22660488e-32] [ 1.09688065e-31 -1.29321748e-50 -8.22660488e-32] [ 5.48440325e-32 -2.05665122e-32 1.23399073e-31] [-9.53798713e-67 5.48440325e-32 8.62144986e-51] [ 5.82717845e-32 -7.54105447e-32 4.11330244e-32] [ 1.09688065e-31 1.02832561e-32 2.39942642e-32] [ 9.59770569e-32 -5.48440325e-32 8.91215528e-32] [ 3.77052724e-32 2.74220163e-32 -1.37110081e-32] [ 8.56938008e-34 3.42775203e-32 -3.42775203e-33] [-1.23399073e-31 -2.19376130e-31 -1.64532098e-31] [-1.37110081e-32 2.65650782e-31 -1.37110081e-32] [-4.91826227e-66 5.48440325e-32 -2.05665122e-32]] stress = [ 4.13761544e-10 4.13761544e-10 4.13761544e-10 5.37535118e-27 -4.00827524e-59 -1.77014536e-60] energy per atom = -4.052209351007022 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0