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_1959MedCutoff_Cu__MO_173787283511_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 17:50:43 -6.945102 0.0528 BFGS: 1 17:50:43 -6.945208 0.0414 BFGS: 2 17:50:43 -6.945376 0.0004 BFGS: 3 17:50:43 -6.945376 0.0000 BFGS: 4 17:50:43 -6.945376 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.9020127383508754e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8705298808640687, 5.178776306993668e-36, -6.254298463401724e-33], [-5.9326114182109614e-36, 2.870529880864069, 1.909778535984125e-20], [1.7431957876166634e-32, 1.9097785359825508e-20, 2.8705298808640687]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.90201274e-11 1.90201274e-11 1.90201274e-11 -8.44775192e-27 3.11641351e-35 -3.46056014e-51] energy per atom = -3.4726881849980975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0