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_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 ==== 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 15:46:45 -7.311346 0.386119 BFGS: 1 15:46:45 -7.317222 0.324573 BFGS: 2 15:46:45 -7.333363 0.065132 BFGS: 3 15:46:45 -7.334279 0.019898 BFGS: 4 15:46:45 -7.334368 0.005816 BFGS: 5 15:46:45 -7.334372 0.002267 BFGS: 6 15:46:45 -7.334373 0.000005 BFGS: 7 15:46:45 -7.334373 0.000000 BFGS: 8 15:46:45 -7.334373 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.455727222501396e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.305091209914799, 1.915539651846786e-33, 9.835962489299991e-35], [9.071178491789924e-34, 3.305091209914799, -8.84586538930799e-20], [-9.309366516788412e-36, -8.845865389307979e-20, 3.305091209914799]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 2.45572722e-15 2.45572722e-15 2.45572722e-15 -6.21894842e-33 7.05234547e-35 -6.60186448e-52] energy per atom = -3.667186276482726 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0