element(s): ['Al'] 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: ['4.039'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.039, 0, 0], [0, 4.039, 0], [0, 0, 4.039]] ========================================= Step Time Energy fmax BFGS: 0 16:11:08 -13.130768 0.130335 BFGS: 1 16:11:08 -13.131481 0.124990 BFGS: 2 16:11:08 -13.139449 0.004409 BFGS: 3 16:11:08 -13.139458 0.000142 BFGS: 4 16:11:08 -13.139458 0.000000 BFGS: 5 16:11:08 -13.139458 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.362231503263827e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.9946083599717777, 1.0181168756634592e-33, -7.54824026379927e-33], [-5.948755206857029e-33, 3.9946083599717777, 1.0768033631202663e-17], [-1.8432745831184725e-33, 1.0768033631202641e-17, 3.9946083599717777]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.36223150e-13 -3.36223150e-13 -3.36223150e-13 6.77672576e-29 -1.00579814e-36 1.40880611e-52] energy per atom = -3.2848645340827995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0