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_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_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 13:01:18 -83.590010 2.517422 BFGS: 1 13:01:19 -83.861052 2.506822 BFGS: 2 13:01:19 -84.235860 2.490270 BFGS: 3 13:01:20 -84.608027 2.471602 BFGS: 4 13:01:20 -84.977235 2.450811 BFGS: 5 13:01:21 -85.343164 2.427891 BFGS: 6 13:01:21 -85.705495 2.402835 BFGS: 7 13:01:22 -86.063907 2.375637 BFGS: 8 13:01:22 -86.418079 2.346290 BFGS: 9 13:01:23 -86.767687 2.314786 BFGS: 10 13:01:23 -87.112407 2.281119 BFGS: 11 13:01:24 -87.451914 2.245280 BFGS: 12 13:01:24 -87.785882 2.207262 BFGS: 13 13:01:25 -88.113982 2.167037 BFGS: 14 13:01:25 -88.435880 2.124553 BFGS: 15 13:01:26 -88.751235 2.079798 BFGS: 16 13:01:27 -89.059705 2.032766 BFGS: 17 13:01:27 -89.360950 1.983446 BFGS: 18 13:01:27 -89.654625 1.931871 BFGS: 19 13:01:28 -89.940452 1.878999 BFGS: 20 13:01:28 -90.218280 1.825226 BFGS: 21 13:01:29 -90.487974 1.770545 BFGS: 22 13:01:29 -90.749397 1.714946 BFGS: 23 13:01:30 -91.002411 1.658418 BFGS: 24 13:01:31 -91.246876 1.600952 BFGS: 25 13:01:31 -91.482650 1.542537 BFGS: 26 13:01:32 -91.709589 1.483162 BFGS: 27 13:01:33 -91.927549 1.422816 BFGS: 28 13:01:33 -92.136391 1.361639 BFGS: 29 13:01:34 -92.336011 1.299873 BFGS: 30 13:01:34 -92.526333 1.237688 BFGS: 31 13:01:34 -92.707297 1.175098 BFGS: 32 13:01:35 -92.878841 1.112051 BFGS: 33 13:01:35 -93.040862 1.048038 BFGS: 34 13:01:35 -93.193196 0.982894 BFGS: 35 13:01:36 -93.335672 0.916601 BFGS: 36 13:01:36 -93.468118 0.849139 BFGS: 37 13:01:36 -93.590347 0.780291 BFGS: 38 13:01:37 -93.702108 0.709522 BFGS: 39 13:01:37 -93.803105 0.636778 BFGS: 40 13:01:37 -93.893041 0.562029 BFGS: 41 13:01:38 -93.971612 0.485244 BFGS: 42 13:01:38 -94.038511 0.406394 BFGS: 43 13:01:38 -94.093428 0.325482 BFGS: 44 13:01:39 -94.136052 0.242491 BFGS: 45 13:01:39 -94.166069 0.157391 BFGS: 46 13:01:39 -94.183163 0.070179 BFGS: 47 13:01:40 -94.187324 0.001434 BFGS: 48 13:01:40 -94.187326 0.000012 BFGS: 49 13:01:40 -94.187326 0.000000 Minimization converged after 49 steps. Maximum force component: 5.990419140989755e-31 eV/Angstrom Maximum stress component: 1.2871684691392347e-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 5.28225120e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.57964271e-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([[6.627280075369604, 1.6467635706136895e-32, -5.096246551868803e-33], [-2.748231027427001e-32, 6.627280075369604, -5.544147026891791e-17], [-5.815584291845821e-33, -5.5441470268917914e-17, 6.627280075369604]]) forces = [[ 1.95709716e-32 -5.85001869e-32 4.08437669e-32] [-1.44655008e-32 6.80729448e-32 -3.40364724e-33] [ 1.22531301e-31 -1.08916712e-31 8.16875337e-32] [ 9.53021227e-32 -2.40808042e-31 -2.97819133e-33] [ 8.16875337e-32 8.16875337e-32 -4.76510613e-32] [-1.42953184e-31 8.16875337e-32 -6.83368882e-49] [ 1.22531301e-31 -2.82502721e-31 5.44583558e-32] [-9.53021227e-32 2.72291779e-32 1.90604245e-31] [-1.63375067e-31 -1.08916712e-31 9.11158509e-49] [-3.26750135e-31 -1.82231702e-48 2.17833423e-31] [-5.44583558e-32 -1.90604245e-31 2.17833423e-31] [-1.08916712e-31 1.36673776e-48 -1.63375067e-31] [ 1.63375067e-31 1.63375067e-31 -2.17833423e-31] [ 3.26750135e-31 -1.08916712e-31 -2.72291779e-31] [-2.72291779e-32 -2.72291779e-32 -2.72291779e-32] [-1.63375067e-31 -1.63375067e-31 -2.17833423e-31] [ 1.08916712e-31 -1.63375067e-31 -1.63375067e-31] [ 2.72291779e-31 -1.36145890e-31 -2.72291779e-31] [ 8.16875337e-32 3.26750135e-31 1.08916712e-31] [-1.36145890e-31 -1.08916712e-31 2.17833423e-31] [-1.63375067e-31 -8.16875337e-32 -2.17833423e-31] [ 1.63375067e-31 1.63375067e-31 1.08916712e-31] [ 1.08916712e-31 -5.99041914e-31 -3.53979313e-31] [-2.04218834e-31 -1.08916712e-31 -4.08437669e-32]] stress = [ 1.28716847e-10 1.28716847e-10 1.28716847e-10 -8.05637968e-28 5.84666988e-36 -6.11408379e-52] energy per atom = -3.924326804726096 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0