element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 22:13:20 -105.673901 19.293282 BFGS: 1 22:13:21 -100.425148 36.521620 BFGS: 2 22:13:21 -108.854382 2.426268 BFGS: 3 22:13:21 -108.944759 0.993546 BFGS: 4 22:13:21 -109.027948 1.180350 BFGS: 5 22:13:22 -109.126340 2.046723 BFGS: 6 22:13:22 -109.216686 2.263313 BFGS: 7 22:13:22 -109.298205 2.119475 BFGS: 8 22:13:22 -109.366034 1.746456 BFGS: 9 22:13:22 -109.415387 1.209730 BFGS: 10 22:13:23 -109.441898 0.522979 BFGS: 11 22:13:23 -109.445159 0.135065 BFGS: 12 22:13:23 -109.445328 0.048878 BFGS: 13 22:13:23 -109.445374 0.001376 BFGS: 14 22:13:24 -109.445375 0.000634 BFGS: 15 22:13:24 -109.445375 0.000024 BFGS: 16 22:13:24 -109.445375 0.000000 BFGS: 17 22:13:24 -109.445375 0.000000 Minimization converged after 17 steps. Maximum force component: 1.7602227661561728e-10 eV/Angstrom Maximum stress component: 5.525806396965591e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.1648092 0.1648092 0.1648092] [0.8351908 0.8351908 0.1648092] [0.8351908 0.1648092 0.8351908] [0.1648092 0.8351908 0.8351908] [0.1648092 0.1648092 0.8351908] [0.8351908 0.8351908 0.8351908] [0.1648092 0.8351908 0.1648092] [0.8351908 0.1648092 0.1648092] [0.6648092 0.6648092 0.6648092] [0.3351908 0.3351908 0.6648092] [0.3351908 0.6648092 0.3351908] [0.6648092 0.3351908 0.3351908] [0.6648092 0.6648092 0.3351908] [0.3351908 0.3351908 0.3351908] [0.6648092 0.3351908 0.6648092] [0.3351908 0.6648092 0.6648092]] cellpar = Cell([[4.996530144831153, 3.8883115339543604e-34, 1.7467860390149843e-33], [4.298911029596543e-32, 4.996530144831153, -1.2951385647811628e-17], [2.48513013768742e-32, -1.2951385647811631e-17, 4.996530144831153]]) forces = [[-1.76022277e-10 -1.76022277e-10 -1.76022277e-10] [ 1.76022277e-10 1.76022277e-10 -1.76022277e-10] [ 1.76022277e-10 -1.76022277e-10 1.76022277e-10] [-1.76022277e-10 1.76022277e-10 1.76022277e-10] [-1.76022277e-10 -1.76022277e-10 1.76022277e-10] [ 1.76022277e-10 1.76022277e-10 1.76022277e-10] [-1.76022277e-10 1.76022277e-10 -1.76022277e-10] [ 1.76022277e-10 -1.76022277e-10 -1.76022277e-10] [-1.76022277e-10 -1.76022277e-10 -1.76022277e-10] [ 1.76022277e-10 1.76022277e-10 -1.76022277e-10] [ 1.76022277e-10 -1.76022277e-10 1.76022277e-10] [-1.76022277e-10 1.76022277e-10 1.76022277e-10] [-1.76022277e-10 -1.76022277e-10 1.76022277e-10] [ 1.76022277e-10 1.76022277e-10 1.76022277e-10] [-1.76022277e-10 1.76022277e-10 -1.76022277e-10] [ 1.76022277e-10 -1.76022277e-10 -1.76022277e-10]] stress = [-5.52580640e-11 -5.52580640e-11 -5.52580640e-11 -1.33721866e-27 2.63318980e-33 -4.21634527e-49] energy per atom = -6.840335939590378 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0