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_Cu__MO_759493141826_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 17:50:09 -6.968224 0.6064 BFGS: 1 17:50:09 -6.982331 0.4784 BFGS: 2 17:50:09 -7.004406 0.0293 BFGS: 3 17:50:09 -7.004486 0.0008 BFGS: 4 17:50:09 -7.004486 0.0000 BFGS: 5 17:50:09 -7.004486 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0987999633835694e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.931865024505445, 4.2041773204199e-33, 2.3281877145506016e-33], [-2.4524031021816746e-33, 2.9318650245054454, 5.8465775871941724e-21], [-9.267736455995768e-33, 5.8465775871950466e-21, 2.931865024505445]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [1.09879996e-12 1.09879996e-12 1.09879996e-12 2.46607550e-28 1.19495422e-34 3.11702187e-50] energy per atom = -3.502242795657483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0