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: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_004 ==== 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 16:04:08 -6.518045 0.119686 BFGS: 1 16:04:08 -6.518589 0.092495 BFGS: 2 16:04:08 -6.519409 0.001921 BFGS: 3 16:04:08 -6.519409 0.000032 BFGS: 4 16:04:08 -6.519409 0.000000 BFGS: 5 16:04:08 -6.519409 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.19258075681838e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8865010246655336, 1.3575516679038867e-36, -1.1105994864343237e-32], [1.4219586033807843e-33, 2.886501024665534, -1.5261208052044093e-21], [-4.4245712344950315e-33, -1.5261208052101023e-21, 2.8865010246655336]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-5.19258076e-15 -5.19258076e-15 -5.19258076e-15 9.61351734e-31 -1.23280896e-34 3.29997573e-50] energy per atom = -3.259704493550757 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0