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_CuTa__MO_950828638160_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 0.606412 BFGS: 1 16:03:22 -6.982335 0.478352 BFGS: 2 16:03:22 -7.004408 0.029291 BFGS: 3 16:03:22 -7.004488 0.000755 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: 1.0170791607308788e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.931863600205676, 4.4187365380181975e-34, 1.1805061068940094e-34], [-1.9723896502534395e-34, 2.9318636002056766, -6.61530063877632e-22], [-9.328417806496426e-35, -6.615300638770531e-22, 2.931863600205676]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.01707916e-12 1.01707916e-12 1.01707916e-12 -3.50568691e-29 1.19495538e-34 -3.79336697e-51] energy per atom = -3.5022441112750258 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0