element(s): ['Au'] 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: ['4.134'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Au__MO_684444719999_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.134, 0, 0], [0, 4.134, 0], [0, 0, 4.134]] ========================================= Step Time Energy fmax BFGS: 0 16:48:10 -15.667480 0.6506 BFGS: 1 16:48:10 -15.684140 0.5437 BFGS: 2 16:48:10 -15.719633 0.0596 BFGS: 3 16:48:10 -15.720007 0.0044 BFGS: 4 16:48:10 -15.720009 0.0000 BFGS: 5 16:48:10 -15.720009 0.0000 BFGS: 6 16:48:10 -15.720009 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.3167076093342615e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.080055894000539, 1.6166062824089376e-32, 2.3445175815735234e-34], [4.142065186739286e-33, 4.080055894000539, -2.7829585475810803e-18], [-1.4055197885836693e-34, -2.7829585475810803e-18, 4.080055894000539]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.31670761e-15 2.31670761e-15 2.31670761e-15 3.20766431e-34 -3.35433254e-65 -1.80605062e-64] energy per atom = -3.9300021612069345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0