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: Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 ==== 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 13:01:13 -82.370638 2.265843 BFGS: 1 13:01:14 -82.590102 2.254092 BFGS: 2 13:01:14 -82.926793 2.234911 BFGS: 3 13:01:14 -83.260513 2.214482 BFGS: 4 13:01:15 -83.591075 2.192806 BFGS: 5 13:01:15 -83.918292 2.169884 BFGS: 6 13:01:15 -84.241978 2.145720 BFGS: 7 13:01:15 -84.561946 2.120314 BFGS: 8 13:01:15 -84.878010 2.093669 BFGS: 9 13:01:16 -85.189985 2.065785 BFGS: 10 13:01:16 -85.497684 2.036666 BFGS: 11 13:01:16 -85.800923 2.006311 BFGS: 12 13:01:16 -86.099516 1.974724 BFGS: 13 13:01:16 -86.393278 1.941904 BFGS: 14 13:01:17 -86.682026 1.907854 BFGS: 15 13:01:17 -86.965573 1.872575 BFGS: 16 13:01:17 -87.243737 1.836067 BFGS: 17 13:01:17 -87.516332 1.798332 BFGS: 18 13:01:18 -87.783175 1.759383 BFGS: 19 13:01:18 -88.044113 1.719703 BFGS: 20 13:01:18 -88.299063 1.679557 BFGS: 21 13:01:18 -88.547956 1.638944 BFGS: 22 13:01:18 -88.790723 1.597867 BFGS: 23 13:01:19 -89.027291 1.556222 BFGS: 24 13:01:19 -89.257523 1.513308 BFGS: 25 13:01:19 -89.481213 1.468992 BFGS: 26 13:01:19 -89.698151 1.423275 BFGS: 27 13:01:20 -89.908126 1.376158 BFGS: 28 13:01:20 -90.110928 1.327639 BFGS: 29 13:01:20 -90.306347 1.277719 BFGS: 30 13:01:20 -90.494174 1.226393 BFGS: 31 13:01:21 -90.674180 1.173373 BFGS: 32 13:01:21 -90.846092 1.118459 BFGS: 33 13:01:21 -91.009595 1.061153 BFGS: 34 13:01:21 -91.164309 1.001263 BFGS: 35 13:01:22 -91.309844 0.938781 BFGS: 36 13:01:22 -91.445813 0.873704 BFGS: 37 13:01:22 -91.571827 0.806082 BFGS: 38 13:01:22 -91.687520 0.736089 BFGS: 39 13:01:22 -91.792535 0.663726 BFGS: 40 13:01:23 -91.886518 0.588978 BFGS: 41 13:01:23 -91.969109 0.511829 BFGS: 42 13:01:24 -92.039946 0.432267 BFGS: 43 13:01:24 -92.098668 0.350288 BFGS: 44 13:01:25 -92.144912 0.265887 BFGS: 45 13:01:25 -92.178312 0.179046 BFGS: 46 13:01:25 -92.198503 0.089777 BFGS: 47 13:01:26 -92.205135 0.001727 BFGS: 48 13:01:26 -92.205137 0.000020 BFGS: 49 13:01:26 -92.205137 0.000000 Minimization converged after 49 steps. Maximum force component: 2.1777274675324124e-31 eV/Angstrom Maximum stress component: 3.3577086524830576e-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. 0. 0. ] [0. 0.5 0.5 ] [0.5 0.5 0. ] [0.5 0. 0.5 ] [0.75 0.25 0.75 ] [0.25 0.25 0.25 ] [0.25 0.75 0.75 ] [0.75 0.75 0.25 ] [0.625 0.625 0.625] [0.375 0.875 0.125] [0.875 0.125 0.375] [0.125 0.375 0.875] [0.875 0.375 0.125] [0.375 0.125 0.875] [0.125 0.875 0.375] [0.625 0.125 0.125] [0.375 0.375 0.625] [0.875 0.625 0.875] [0.875 0.875 0.625] [0.375 0.625 0.375] [0.125 0.625 0.125] [0.625 0.375 0.375] [0.625 0.875 0.875] [0.125 0.125 0.625]] cellpar = Cell([[6.625434075242315, -6.2474576319523474e-34, -5.308660263582504e-33], [1.6209378779750806e-32, 6.625434075242315, 2.5476218137977218e-17], [5.6966219497988624e-33, 2.5476218137977236e-17, 6.625434075242315]]) forces = [[-1.13990422e-31 1.15691772e-31 -5.44431867e-32] [ 1.02080975e-32 1.02080975e-31 -6.46512842e-32] [-1.05483674e-31 -1.15691772e-31 3.74296908e-32] [ 8.84701784e-32 -2.55202438e-32 -1.08886373e-31] [-2.72215933e-32 8.16647800e-32 1.87148454e-32] [ 1.27601219e-32 -1.90551153e-31 -4.08323900e-32] [-7.82620809e-32 1.95655202e-31 2.90292773e-32] [-1.36107967e-32 -8.50674792e-33 -1.36107967e-32] [-1.36107967e-32 2.72215933e-32 1.04672878e-49] [-5.44431867e-32 -9.52755767e-32 2.72215933e-32] [ 8.16647800e-32 -5.44431867e-32 -8.16647800e-32] [ 4.08323900e-32 5.44431867e-32 -4.08323900e-32] [-2.72215933e-32 -1.08886373e-31 1.08886373e-31] [-1.36107967e-32 -5.44431867e-32 -4.08323900e-32] [-6.80539834e-32 2.17772747e-31 -1.08886373e-31] [-5.44431867e-32 8.16647800e-32 1.08886373e-31] [ 1.36107967e-32 -1.49718763e-31 1.49718763e-31] [-2.72215933e-32 -1.08886373e-31 -6.80539834e-32] [ 2.72215933e-32 -8.16647800e-32 -2.72215933e-32] [-2.93417735e-64 -8.16647800e-32 -1.08886373e-31] [-1.36107967e-32 1.36107967e-31 1.36107967e-31] [ 1.08886373e-31 -8.16647800e-32 -2.72215933e-32] [-9.52755767e-32 -2.17772747e-31 8.16647800e-32] [-1.22497170e-31 8.16647800e-32 2.72215933e-32]] stress = [ 3.35770865e-10 3.35770865e-10 3.35770865e-10 -1.23397984e-27 -4.67994269e-35 -9.75735265e-53] energy per atom = -3.841880705114685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0