element(s): ['Fe'] AFLOW prototype label: A_tP1_123_a 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: ['2.2256', '1.0359004'] 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 = 123 cell = [[2.2256, 0, 0], [0, 2.2256, 0], [0, 0, 2.3055]] ========================================= Step Time Energy fmax BFGS: 0 17:41:53 -3.279223 1.782588 BFGS: 1 17:41:53 -3.346351 0.855565 BFGS: 2 17:41:53 -3.375689 0.257071 BFGS: 3 17:41:53 -3.380985 0.149897 BFGS: 4 17:41:53 -3.381805 0.073205 BFGS: 5 17:41:53 -3.381901 0.033739 BFGS: 6 17:41:53 -3.381927 0.009547 BFGS: 7 17:41:53 -3.381932 0.002296 BFGS: 8 17:41:53 -3.381933 0.000438 BFGS: 9 17:41:53 -3.381933 0.000052 BFGS: 10 17:41:53 -3.381933 0.000002 BFGS: 11 17:41:53 -3.381933 0.000000 BFGS: 12 17:41:53 -3.381933 0.000000 Minimization converged after 12 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.780181068899379e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.376280986991606, 2.336256697941642e-36, 1.2936486156070628e-36], [1.2440421582298887e-34, 2.376280986991606, -1.6903124349261414e-20], [-2.7556583006138495e-33, -1.6842671354189765e-20, 2.37628098707176]]) forces = [[0. 0. 0.]] stress = [-5.78018107e-11 -5.78018107e-11 8.15820201e-12 1.21634950e-26 -3.87079819e-39 -1.05305925e-54] energy per atom = -3.381932703807733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP1_123_a, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.