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 17:17:44 -83.590010 2.5174 BFGS: 1 17:17:44 -83.861052 2.5068 BFGS: 2 17:17:44 -84.235860 2.4903 BFGS: 3 17:17:45 -84.608027 2.4716 BFGS: 4 17:17:45 -84.977235 2.4508 BFGS: 5 17:17:45 -85.343164 2.4279 BFGS: 6 17:17:45 -85.705495 2.4028 BFGS: 7 17:17:46 -86.063907 2.3756 BFGS: 8 17:17:46 -86.418079 2.3463 BFGS: 9 17:17:46 -86.767687 2.3148 BFGS: 10 17:17:47 -87.112407 2.2811 BFGS: 11 17:17:47 -87.451914 2.2453 BFGS: 12 17:17:47 -87.785882 2.2073 BFGS: 13 17:17:47 -88.113982 2.1670 BFGS: 14 17:17:47 -88.435880 2.1246 BFGS: 15 17:17:48 -88.751235 2.0798 BFGS: 16 17:17:48 -89.059705 2.0328 BFGS: 17 17:17:48 -89.360950 1.9834 BFGS: 18 17:17:48 -89.654625 1.9319 BFGS: 19 17:17:49 -89.940452 1.8790 BFGS: 20 17:17:49 -90.218280 1.8252 BFGS: 21 17:17:49 -90.487974 1.7705 BFGS: 22 17:17:49 -90.749397 1.7149 BFGS: 23 17:17:50 -91.002411 1.6584 BFGS: 24 17:17:50 -91.246876 1.6010 BFGS: 25 17:17:50 -91.482650 1.5425 BFGS: 26 17:17:50 -91.709589 1.4832 BFGS: 27 17:17:50 -91.927549 1.4228 BFGS: 28 17:17:50 -92.136391 1.3616 BFGS: 29 17:17:51 -92.336011 1.2999 BFGS: 30 17:17:51 -92.526333 1.2377 BFGS: 31 17:17:51 -92.707297 1.1751 BFGS: 32 17:17:51 -92.878841 1.1121 BFGS: 33 17:17:51 -93.040862 1.0480 BFGS: 34 17:17:51 -93.193196 0.9829 BFGS: 35 17:17:52 -93.335672 0.9166 BFGS: 36 17:17:52 -93.468118 0.8491 BFGS: 37 17:17:52 -93.590347 0.7803 BFGS: 38 17:17:52 -93.702108 0.7095 BFGS: 39 17:17:52 -93.803105 0.6368 BFGS: 40 17:17:53 -93.893041 0.5620 BFGS: 41 17:17:53 -93.971612 0.4852 BFGS: 42 17:17:53 -94.038511 0.4064 BFGS: 43 17:17:53 -94.093428 0.3255 BFGS: 44 17:17:53 -94.136052 0.2425 BFGS: 45 17:17:54 -94.166069 0.1574 BFGS: 46 17:17:54 -94.183163 0.0702 BFGS: 47 17:17:54 -94.187324 0.0014 BFGS: 48 17:17:55 -94.187326 0.0000 BFGS: 49 17:17:55 -94.187326 0.0000 Minimization converged after 49 steps. Maximum force component: 4.356668466174368e-31 eV/Angstrom Maximum stress component: 1.2871769131968648e-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] [4.15019746e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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([[6.6272800753696055, 1.402877417962208e-32, 2.6775513004494645e-32], [-1.0318128756080534e-33, 6.6272800753696055, -1.515340029655388e-17], [3.4705074758601394e-32, -1.5153400296553902e-17, 6.6272800753696055]]) forces = [[-8.16875337e-32 -1.90604245e-31 7.14765920e-32] [ 7.48802393e-32 3.74401196e-32 4.76510613e-32] [-1.22531301e-31 2.28044365e-31 -8.16875337e-32] [ 4.59492377e-32 1.42953184e-31 -4.08437669e-32] [-1.63375067e-31 -2.99520957e-31 -1.70182362e-32] [ 1.32742242e-31 2.99520957e-31 5.44583558e-32] [-1.53164126e-31 -1.94007893e-31 -2.72291779e-32] [ 1.90604245e-31 -6.46692975e-32 -2.72291779e-32] [-1.34112307e-64 -5.44583558e-32 -2.72291779e-32] [ 2.72291779e-32 -3.26750135e-31 -5.44583558e-32] [ 1.63375067e-31 -1.63375067e-31 1.63375067e-31] [-2.72291779e-32 -2.17833423e-31 -1.36145890e-31] [-8.47067429e-64 -5.44583558e-32 -1.63375067e-31] [ 2.72291779e-32 1.24520053e-49 -5.44583558e-32] [ 5.44583558e-32 3.73560159e-49 -1.63375067e-31] [-5.44583558e-32 5.44583558e-32 -1.63375067e-31] [-1.08916712e-31 4.35666847e-31 -1.36145890e-31] [ 5.44583558e-32 1.63375067e-31 8.16875337e-32] [ 1.63375067e-31 -2.72291779e-31 2.72291779e-31] [ 2.17833423e-31 -2.17833423e-31 2.17833423e-31] [-1.08916712e-31 -1.24520053e-49 5.44583558e-32] [ 2.17833423e-31 1.63375067e-31 -3.73560159e-49] [-1.63375067e-31 3.81208491e-31 2.72291779e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.28717691e-10 1.28717691e-10 1.28717691e-10 -3.75323021e-26 -2.54104492e-58 1.30709021e-59] energy per atom = -3.9243268047260944 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0