element(s): ['Cu'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6146'] 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 = 225 cell = [[3.6146, 0, 0], [0, 3.6146, 0], [0, 0, 3.6146]] ========================================= Step Time Energy fmax BFGS: 0 16:53:51 -14.159978 0.0030 BFGS: 1 16:53:51 -14.159978 0.0027 BFGS: 2 16:53:51 -14.159980 0.0000 BFGS: 3 16:53:51 -14.159980 0.0000 Minimization converged after 3 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.268921871078173e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.18297943e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.06468639e-40]] cellpar = Cell([[3.6149601697973432, -5.683177065581779e-34, -5.5996712524469935e-34], [5.682670233059531e-34, 3.6149601697973432, -2.4307672883496884e-23], [3.877276941463725e-33, -2.430767288775904e-23, 3.6149601697973432]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.26892187e-11 -5.26892187e-11 -5.26892187e-11 3.69923967e-31 -2.45630449e-35 -2.72701217e-51] energy per atom = -3.539994950490758 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0