element(s): ['C', 'Fe'] AFLOW prototype label: AB2_hP3_191_a_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9831', '0.6320956'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[3.9831, 0, 0], [-1.99155, 3.4494657858138, 0], [0, 0, 2.5177]] ========================================= Step Time Energy fmax BFGS: 0 13:12:33 -11.722292 2.719654 BFGS: 1 13:12:33 -11.930958 2.392722 BFGS: 2 13:12:33 -12.162138 1.864467 BFGS: 3 13:12:33 -12.340303 1.194060 BFGS: 4 13:12:33 -12.453760 1.099331 BFGS: 5 13:12:33 -12.498144 1.076790 BFGS: 6 13:12:33 -12.521543 1.002529 BFGS: 7 13:12:33 -12.568008 0.857477 BFGS: 8 13:12:33 -12.607760 0.735070 BFGS: 9 13:12:33 -12.641641 0.632207 BFGS: 10 13:12:33 -12.678452 1.395717 BFGS: 11 13:12:33 -13.042159 12.605876 BFGS: 12 13:12:33 -13.632718 0.926953 BFGS: 13 13:12:33 -13.662334 0.401002 BFGS: 14 13:12:33 -13.667221 0.261391 BFGS: 15 13:12:33 -13.667583 0.261012 BFGS: 16 13:12:33 -13.484965 14.165410 BFGS: 17 13:12:33 -13.667728 0.260962 BFGS: 18 13:12:33 -13.667857 0.260743 BFGS: 19 13:12:33 -13.297793 15.311515 BFGS: 20 13:12:33 -13.668025 0.260372 BFGS: 21 13:12:33 -13.668189 0.259977 BFGS: 22 13:12:33 -13.162691 14.384579 BFGS: 23 13:12:33 -13.668402 0.259402 BFGS: 24 13:12:33 -13.668611 0.258835 BFGS: 25 13:12:33 -13.100252 13.591818 BFGS: 26 13:12:33 -13.668850 0.258154 BFGS: 27 13:12:33 -13.669082 0.257492 BFGS: 28 13:12:33 -13.062458 13.001850 BFGS: 29 13:12:33 -13.669255 0.187473 BFGS: 30 13:12:33 -13.669148 0.257257 BFGS: 31 13:12:33 -13.669254 0.197518 BFGS: 32 13:12:33 -13.668346 1.488865 BFGS: 33 13:12:34 -13.669270 0.007262 BFGS: 34 13:12:34 -13.669270 0.000980 BFGS: 35 13:12:34 -13.669270 0.002083 BFGS: 36 13:12:34 -13.669270 0.000845 BFGS: 37 13:12:34 -13.669270 0.000117 BFGS: 38 13:12:34 -13.669270 0.000003 BFGS: 39 13:12:34 -13.669270 0.000000 BFGS: 40 13:12:34 -13.669270 0.000000 Minimization converged after 40 steps. Maximum force component: 3.1322633036709316e-30 eV/Angstrom Maximum stress component: 3.5022572915593554e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.33333333e-01 6.66666667e-01 0.00000000e+00] [6.66666667e-01 3.33333333e-01 1.86119197e-36]] cellpar = Cell([[3.665183498742751, 6.049185965167649e-17, 2.5804974931359115e-35], [-1.8325917493713755, 3.1741420194427516, -4.9600345436748204e-36], [2.745686831135612e-35, -9.30562380453707e-35, 2.9122417005700294]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.13226330e-30 -2.08663046e-30 1.68316717e-65] [-2.89131997e-30 1.66930436e-30 1.16849448e-34]] stress = [-1.80272943e-10 -1.80272943e-10 -3.50225729e-10 5.38904341e-45 7.72410355e-45 9.96326030e-26] energy per atom = -4.556423301863722 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0