element(s): ['Cu'] 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: ['2.8755'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[2.8755, 0, 0], [0, 2.8755, 0], [0, 0, 2.8755]] ========================================= Step Time Energy fmax BFGS: 0 16:03:22 -6.968229 0.606410 BFGS: 1 16:03:22 -6.982335 0.478352 BFGS: 2 16:03:22 -7.004408 0.029293 BFGS: 3 16:03:22 -7.004488 0.000757 BFGS: 4 16:03:22 -7.004488 0.000001 BFGS: 5 16:03:22 -7.004488 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0819825953945482e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.9318635998176377, 1.1972518000551231e-32, -1.1353466923423124e-33], [2.6710405943517564e-33, 2.931863599817638, -5.902235532744994e-19], [1.350150995680394e-33, -5.902235532744984e-19, 2.9318635998176377]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.08198260e-12 1.08198260e-12 1.08198260e-12 -4.92258576e-30 -2.38991077e-34 1.21620158e-51] energy per atom = -3.5022441112618434 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0