element(s): ['C', 'Fe'] AFLOW prototype label: AB4_cP5_215_a_e Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.088', '0.26455447'] 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. ] [0.26455447 0.26455447 0.26455447]] spacegroup = 215 cell = [[4.088, 0, 0], [0, 4.088, 0], [0, 0, 4.088]] ========================================= Step Time Energy fmax BFGS: 0 16:02:48 -21.709672 0.964433 BFGS: 1 16:02:48 -21.762642 0.800316 BFGS: 2 16:02:48 -21.834547 0.477614 BFGS: 3 16:02:48 -21.847434 0.409412 BFGS: 4 16:02:48 -21.911664 0.176067 BFGS: 5 16:02:48 -21.930372 0.030212 BFGS: 6 16:02:48 -21.930703 0.003706 BFGS: 7 16:02:48 -21.930709 0.000294 BFGS: 8 16:02:48 -21.930709 0.000077 BFGS: 9 16:02:48 -21.930709 0.000002 BFGS: 10 16:02:48 -21.930709 0.000000 BFGS: 11 16:02:48 -21.930709 0.000000 Minimization converged after 11 steps. Maximum force component: 3.1497253604485337e-10 eV/Angstrom Maximum stress component: 4.699959837393496e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[1.37477816e-36 0.00000000e+00 2.94218746e-72] [2.67974040e-01 2.67974040e-01 2.67974040e-01] [7.32025960e-01 7.32025960e-01 2.67974040e-01] [7.32025960e-01 2.67974040e-01 7.32025960e-01] [2.67974040e-01 7.32025960e-01 7.32025960e-01]] cellpar = Cell([[3.9556039682679938, -8.236947175745118e-33, 5.413354868632808e-34], [2.045221464123852e-32, 3.9556039682679938, 7.733956027027065e-18], [9.839746452574941e-34, 7.733956027027064e-18, 3.9556039682679938]]) forces = [[-8.08561593e-66 -6.35522453e-50 -3.25043888e-32] [ 3.14972536e-10 3.14972536e-10 3.14972536e-10] [-3.14972536e-10 -3.14972536e-10 3.14972536e-10] [-3.14972536e-10 3.14972536e-10 -3.14972536e-10] [ 3.14972536e-10 -3.14972536e-10 -3.14972536e-10]] stress = [-4.69995984e-11 -4.69995984e-11 -4.69995984e-11 6.06075119e-28 1.05034891e-33 -7.63861198e-51] energy per atom = -4.386141815641181 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0