element(s): ['Al'] 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: ['3.233'] model name: EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.233, 0, 0], [0, 3.233, 0], [0, 0, 3.233]] ========================================= Step Time Energy fmax BFGS: 0 16:46:09 -5.952219 1.837715 BFGS: 1 16:46:09 -6.082791 1.458086 BFGS: 2 16:46:09 -6.240771 0.605768 BFGS: 3 16:46:09 -6.264795 0.185267 BFGS: 4 16:46:09 -6.266878 0.016595 BFGS: 5 16:46:09 -6.266896 0.000410 BFGS: 6 16:46:09 -6.266896 0.000001 BFGS: 7 16:46:09 -6.266896 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.5983747499911042e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.0646121944889746, 3.128500603460607e-33, 2.0762230117995768e-33], [6.028843492663362e-33, 3.0646121944889746, -2.3000785177279387e-17], [1.0129231644272757e-32, -2.3000785177279403e-17, 3.0646121944889746]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [3.59837475e-12 3.59837475e-12 3.59837475e-12 1.36877076e-27 2.46076806e-34 4.48039011e-50] energy per atom = -3.1334477995490015 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0