element(s): ['Au', 'Cu'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.047'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Cu'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[4.047, 0, 0], [0, 4.047, 0], [0, 0, 4.047]] ========================================= Step Time Energy fmax BFGS: 0 11:35:39 -15.624535 0.789395 BFGS: 1 11:35:39 -15.649267 0.672048 BFGS: 2 11:35:39 -15.708710 0.109947 BFGS: 3 11:35:39 -15.710228 0.006819 BFGS: 4 11:35:39 -15.710234 0.000051 BFGS: 5 11:35:39 -15.710234 0.000000 BFGS: 6 11:35:39 -15.710234 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.787252509422281e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Cu'] basis = [[1.72103265e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.98691018e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.46147704e-38] [0.00000000e+00 0.00000000e+00 0.00000000e+00]] cellpar = Cell([[3.9756814994636867, -2.0759617539065344e-33, -7.931234436092546e-33], [6.257172957220706e-33, 3.9756814994636867, -3.389714388095209e-21], [7.727543669884818e-33, -3.3897143881118306e-21, 3.9756814994636867]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.78725251e-15 -4.78725251e-15 -4.78725251e-15 -3.47881858e-32 1.21847694e-35 8.24183761e-53] energy per atom = -3.9275584066378686 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0