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_001 ==== 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 15:13:13 -11.722292 2.719654 BFGS: 1 15:13:13 -11.930958 2.392722 BFGS: 2 15:13:13 -12.162138 1.864467 BFGS: 3 15:13:14 -12.340303 1.194060 BFGS: 4 15:13:14 -12.453760 1.099331 BFGS: 5 15:13:14 -12.498144 1.076790 BFGS: 6 15:13:14 -12.521543 1.002529 BFGS: 7 15:13:14 -12.568008 0.857477 BFGS: 8 15:13:14 -12.607760 0.735070 BFGS: 9 15:13:14 -12.641641 0.632207 BFGS: 10 15:13:14 -12.678452 1.395717 BFGS: 11 15:13:14 -13.042159 12.605876 BFGS: 12 15:13:14 -13.632718 0.926953 BFGS: 13 15:13:14 -13.662334 0.401002 BFGS: 14 15:13:14 -13.667221 0.261391 BFGS: 15 15:13:14 -13.667583 0.261012 BFGS: 16 15:13:14 -13.484965 14.165410 BFGS: 17 15:13:14 -13.667728 0.260962 BFGS: 18 15:13:14 -13.667857 0.260743 BFGS: 19 15:13:14 -13.297793 15.311515 BFGS: 20 15:13:14 -13.668025 0.260372 BFGS: 21 15:13:14 -13.668189 0.259977 BFGS: 22 15:13:14 -13.162691 14.384579 BFGS: 23 15:13:14 -13.668402 0.259402 BFGS: 24 15:13:14 -13.668611 0.258835 BFGS: 25 15:13:14 -13.100252 13.591818 BFGS: 26 15:13:14 -13.668850 0.258154 BFGS: 27 15:13:14 -13.669082 0.257492 BFGS: 28 15:13:14 -13.062458 13.001850 BFGS: 29 15:13:14 -13.669255 0.187473 BFGS: 30 15:13:14 -13.669148 0.257257 BFGS: 31 15:13:14 -13.669254 0.197518 BFGS: 32 15:13:14 -13.668346 1.488865 BFGS: 33 15:13:14 -13.669270 0.007262 BFGS: 34 15:13:14 -13.669270 0.000980 BFGS: 35 15:13:14 -13.669270 0.002083 BFGS: 36 15:13:14 -13.669270 0.000845 BFGS: 37 15:13:14 -13.669270 0.000117 BFGS: 38 15:13:14 -13.669270 0.000003 BFGS: 39 15:13:14 -13.669270 0.000000 BFGS: 40 15:13:14 -13.669270 0.000000 Minimization converged after 40 steps. Maximum force component: 1.5420373187303054e-29 eV/Angstrom Maximum stress component: 3.502335221945585e-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 6.85146181e-35]] cellpar = Cell([[3.665183498742752, 2.0790915210739947e-17, 2.8265618396373344e-35], [-1.832591749371376, 3.174142019442754, 1.8603775075015037e-36], [7.43906036165173e-36, 4.6730277686362374e-35, 2.912241700570029]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.34928265e-29 1.00158262e-29 -5.35900605e-65] [ 1.54203732e-29 -6.67721746e-30 8.52770210e-65]] stress = [-1.80272622e-10 -1.80272622e-10 -3.50233522e-10 1.79211834e-36 -2.91041237e-36 -6.57415646e-28] energy per atom = -4.556423301863724 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0