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 17:17:37 -82.370638 2.2658 BFGS: 1 17:17:38 -82.590102 2.2541 BFGS: 2 17:17:38 -82.926793 2.2349 BFGS: 3 17:17:38 -83.260513 2.2145 BFGS: 4 17:17:38 -83.591075 2.1928 BFGS: 5 17:17:38 -83.918292 2.1699 BFGS: 6 17:17:38 -84.241978 2.1457 BFGS: 7 17:17:38 -84.561946 2.1203 BFGS: 8 17:17:38 -84.878010 2.0937 BFGS: 9 17:17:38 -85.189985 2.0658 BFGS: 10 17:17:38 -85.497684 2.0367 BFGS: 11 17:17:38 -85.800923 2.0063 BFGS: 12 17:17:39 -86.099516 1.9747 BFGS: 13 17:17:39 -86.393278 1.9419 BFGS: 14 17:17:39 -86.682026 1.9079 BFGS: 15 17:17:39 -86.965573 1.8726 BFGS: 16 17:17:39 -87.243737 1.8361 BFGS: 17 17:17:39 -87.516332 1.7983 BFGS: 18 17:17:39 -87.783175 1.7594 BFGS: 19 17:17:39 -88.044113 1.7197 BFGS: 20 17:17:39 -88.299063 1.6796 BFGS: 21 17:17:39 -88.547956 1.6389 BFGS: 22 17:17:39 -88.790723 1.5979 BFGS: 23 17:17:40 -89.027291 1.5562 BFGS: 24 17:17:40 -89.257523 1.5133 BFGS: 25 17:17:40 -89.481213 1.4690 BFGS: 26 17:17:40 -89.698151 1.4233 BFGS: 27 17:17:40 -89.908126 1.3762 BFGS: 28 17:17:40 -90.110928 1.3276 BFGS: 29 17:17:40 -90.306347 1.2777 BFGS: 30 17:17:40 -90.494174 1.2264 BFGS: 31 17:17:40 -90.674180 1.1734 BFGS: 32 17:17:40 -90.846092 1.1185 BFGS: 33 17:17:40 -91.009595 1.0612 BFGS: 34 17:17:41 -91.164309 1.0013 BFGS: 35 17:17:41 -91.309844 0.9388 BFGS: 36 17:17:41 -91.445813 0.8737 BFGS: 37 17:17:41 -91.571827 0.8061 BFGS: 38 17:17:41 -91.687520 0.7361 BFGS: 39 17:17:41 -91.792535 0.6637 BFGS: 40 17:17:41 -91.886518 0.5890 BFGS: 41 17:17:41 -91.969109 0.5118 BFGS: 42 17:17:41 -92.039946 0.4323 BFGS: 43 17:17:41 -92.098668 0.3503 BFGS: 44 17:17:41 -92.144912 0.2659 BFGS: 45 17:17:42 -92.178312 0.1790 BFGS: 46 17:17:42 -92.198503 0.0898 BFGS: 47 17:17:42 -92.205135 0.0017 BFGS: 48 17:17:42 -92.205137 0.0000 BFGS: 49 17:17:42 -92.205137 0.0000 Minimization converged after 49 steps. Maximum force component: 9.731719620535465e-31 eV/Angstrom Maximum stress component: 3.3577024138642947e-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 0.00000000e+00 0.00000000e+00] [3.72346996e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.56971175e-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([[6.625434075242314, 3.436363551971997e-33, 1.4659137944879998e-33], [3.7308723713782905e-33, 6.625434075242314, -5.1370924871320485e-18], [-7.80568100094201e-33, -5.137092487132054e-18, 6.625434075242314]]) forces = [[ 5.27418371e-32 -1.36107967e-32 1.05532589e-50] [ 3.40269917e-33 1.36107967e-32 -3.40269917e-33] [ 1.36107967e-32 1.36107967e-32 -1.05532589e-50] [-2.72215933e-32 -6.80539834e-33 5.78458859e-32] [ 2.72215933e-32 -5.44431867e-32 3.59410100e-32] [ 5.01898127e-32 8.16647800e-32 4.08323900e-32] [-3.40269917e-33 -6.97553329e-32 3.78550282e-32] [-5.64772056e-65 1.36107967e-32 5.44431867e-32] [ 1.36107967e-32 1.07185024e-31 -7.82620809e-32] [-3.25383108e-31 -5.41029168e-31 8.16647800e-32] [-1.63329560e-31 -1.63329560e-31 1.26639107e-49] [-1.08886373e-31 -1.76940357e-31 6.80539834e-33] [ 1.90551153e-31 1.36107967e-31 2.72215933e-32] [ 3.19853722e-31 2.04161950e-31 4.61491075e-32] [-1.15691772e-31 3.24957771e-31 -1.08886373e-31] [ 2.72215933e-32 -8.16647800e-32 -8.16647800e-32] [ 2.55202438e-32 9.52755767e-32 -6.12485850e-32] [ 2.58605137e-31 2.19474096e-31 3.99817152e-32] [ 1.63329560e-31 9.73171962e-31 1.02080975e-31] [-1.56524162e-31 -1.80555725e-31 -1.90551153e-31] [ 5.10404875e-32 -1.89275141e-32 -4.08323900e-32] [ 1.36107967e-31 3.81102307e-31 3.26659120e-31] [-5.44431867e-32 -3.06242925e-31 1.02080975e-31] [ 6.80539834e-32 2.72215933e-32 -1.08886373e-31]] stress = [3.35770241e-10 3.35770241e-10 3.35770241e-10 4.48145814e-27 3.92302768e-58 3.98681946e-59] energy per atom = -3.8418807051146833 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0