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_JacobsenNorskovPuska_1987_Al__MO_411692133366_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 10:11:11 -6.711758 0.532075 BFGS: 1 10:11:11 -6.722911 0.445288 BFGS: 2 10:11:11 -6.745975 0.070936 BFGS: 3 10:11:11 -6.746485 0.007076 BFGS: 4 10:11:11 -6.746490 0.000092 BFGS: 5 10:11:11 -6.746490 0.000000 BFGS: 6 10:11:11 -6.746490 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2964449333704844e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.1655369348329976, -9.792730195244818e-33, 1.1568758319835015e-33], [-7.782071987279991e-33, 3.1655369348329976, -1.473716222137055e-18], [3.933904381778487e-34, -1.4737162221370564e-18, 3.1655369348329976]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.29644493e-13 1.29644493e-13 1.29644493e-13 -3.06482863e-30 1.11369677e-62 -8.95064680e-62] energy per atom = -1.5632451360448614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0