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_002 ==== 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 17:18:08 -88.016318 2.3018 BFGS: 1 17:18:08 -88.242683 2.2874 BFGS: 2 17:18:08 -88.584092 2.2646 BFGS: 3 17:18:08 -88.922002 2.2407 BFGS: 4 17:18:08 -89.256255 2.2158 BFGS: 5 17:18:08 -89.586688 2.1898 BFGS: 6 17:18:08 -89.913136 2.1627 BFGS: 7 17:18:08 -90.235428 2.1344 BFGS: 8 17:18:08 -90.553391 2.1049 BFGS: 9 17:18:08 -90.866847 2.0743 BFGS: 10 17:18:08 -91.175612 2.0424 BFGS: 11 17:18:09 -91.479501 2.0092 BFGS: 12 17:18:09 -91.778322 1.9748 BFGS: 13 17:18:09 -92.071880 1.9391 BFGS: 14 17:18:09 -92.359974 1.9020 BFGS: 15 17:18:09 -92.642399 1.8635 BFGS: 16 17:18:09 -92.918946 1.8236 BFGS: 17 17:18:09 -93.189400 1.7822 BFGS: 18 17:18:09 -93.453542 1.7394 BFGS: 19 17:18:09 -93.711147 1.6951 BFGS: 20 17:18:09 -93.961986 1.6492 BFGS: 21 17:18:09 -94.205823 1.6017 BFGS: 22 17:18:09 -94.442417 1.5526 BFGS: 23 17:18:09 -94.671524 1.5019 BFGS: 24 17:18:09 -94.892891 1.4494 BFGS: 25 17:18:09 -95.106261 1.3952 BFGS: 26 17:18:09 -95.311371 1.3393 BFGS: 27 17:18:09 -95.507952 1.2815 BFGS: 28 17:18:09 -95.695729 1.2219 BFGS: 29 17:18:09 -95.874421 1.1604 BFGS: 30 17:18:09 -96.043739 1.0969 BFGS: 31 17:18:09 -96.203389 1.0314 BFGS: 32 17:18:09 -96.353071 0.9640 BFGS: 33 17:18:09 -96.492478 0.8944 BFGS: 34 17:18:09 -96.621295 0.8228 BFGS: 35 17:18:09 -96.739200 0.7489 BFGS: 36 17:18:09 -96.845865 0.6729 BFGS: 37 17:18:09 -96.940956 0.5946 BFGS: 38 17:18:09 -97.024127 0.5140 BFGS: 39 17:18:09 -97.095029 0.4310 BFGS: 40 17:18:09 -97.153304 0.3456 BFGS: 41 17:18:09 -97.198584 0.2577 BFGS: 42 17:18:09 -97.230496 0.1673 BFGS: 43 17:18:09 -97.248656 0.0744 BFGS: 44 17:18:10 -97.253022 0.0019 BFGS: 45 17:18:10 -97.253024 0.0000 BFGS: 46 17:18:10 -97.253024 0.0000 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