element(s): ['Fe'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9647'] model name: EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[2.9647, 0, 0], [0, 2.9647, 0], [0, 0, 2.9647]] ========================================= Step Time Energy fmax BFGS: 0 16:53:21 -8.452995 1.037431 BFGS: 1 16:53:21 -8.494765 0.837876 BFGS: 2 16:53:21 -8.559973 0.018873 BFGS: 3 16:53:21 -8.559999 0.003338 BFGS: 4 16:53:21 -8.560000 0.000010 BFGS: 5 16:53:21 -8.560000 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.333579185497183e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.870000068499282, 1.072415985846991e-33, 3.19531401240478e-32], [-2.8061029392040038e-34, 2.870000068499282, 4.0612942395434525e-19], [-1.8735471177378416e-33, 4.061294239543115e-19, 2.870000068499282]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.33357919e-10 -4.33357919e-10 -4.33357919e-10 1.96257760e-25 -7.79391054e-36 8.69202785e-52] energy per atom = -4.279999830465951 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0