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_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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 11:46:24 -83.590010 2.517422 BFGS: 1 11:46:24 -83.861052 2.506822 BFGS: 2 11:46:24 -84.235860 2.490270 BFGS: 3 11:46:25 -84.608027 2.471602 BFGS: 4 11:46:25 -84.977235 2.450811 BFGS: 5 11:46:25 -85.343164 2.427891 BFGS: 6 11:46:26 -85.705495 2.402835 BFGS: 7 11:46:26 -86.063907 2.375637 BFGS: 8 11:46:27 -86.418079 2.346290 BFGS: 9 11:46:27 -86.767687 2.314786 BFGS: 10 11:46:28 -87.112407 2.281119 BFGS: 11 11:46:28 -87.451914 2.245280 BFGS: 12 11:46:29 -87.785882 2.207262 BFGS: 13 11:46:29 -88.113982 2.167037 BFGS: 14 11:46:30 -88.435880 2.124553 BFGS: 15 11:46:30 -88.751235 2.079798 BFGS: 16 11:46:30 -89.059705 2.032766 BFGS: 17 11:46:31 -89.360950 1.983446 BFGS: 18 11:46:31 -89.654625 1.931871 BFGS: 19 11:46:31 -89.940452 1.878999 BFGS: 20 11:46:31 -90.218280 1.825226 BFGS: 21 11:46:32 -90.487974 1.770545 BFGS: 22 11:46:32 -90.749397 1.714946 BFGS: 23 11:46:32 -91.002411 1.658418 BFGS: 24 11:46:33 -91.246876 1.600952 BFGS: 25 11:46:33 -91.482650 1.542537 BFGS: 26 11:46:33 -91.709589 1.483162 BFGS: 27 11:46:34 -91.927549 1.422816 BFGS: 28 11:46:34 -92.136391 1.361639 BFGS: 29 11:46:34 -92.336011 1.299873 BFGS: 30 11:46:34 -92.526333 1.237688 BFGS: 31 11:46:35 -92.707297 1.175098 BFGS: 32 11:46:35 -92.878841 1.112051 BFGS: 33 11:46:35 -93.040862 1.048038 BFGS: 34 11:46:35 -93.193196 0.982894 BFGS: 35 11:46:36 -93.335672 0.916601 BFGS: 36 11:46:36 -93.468118 0.849139 BFGS: 37 11:46:36 -93.590347 0.780291 BFGS: 38 11:46:36 -93.702108 0.709522 BFGS: 39 11:46:36 -93.803105 0.636778 BFGS: 40 11:46:37 -93.893041 0.562029 BFGS: 41 11:46:37 -93.971612 0.485244 BFGS: 42 11:46:37 -94.038511 0.406394 BFGS: 43 11:46:37 -94.093428 0.325482 BFGS: 44 11:46:38 -94.136052 0.242491 BFGS: 45 11:46:38 -94.166069 0.157391 BFGS: 46 11:46:38 -94.183163 0.070179 BFGS: 47 11:46:38 -94.187324 0.001434 BFGS: 48 11:46:38 -94.187326 0.000012 BFGS: 49 11:46:39 -94.187326 0.000000 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