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_LiuErcolessiAdams_2004_Al__MO_051157671505_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 10:13:17 -6.499111 0.401246 BFGS: 1 10:13:17 -6.506001 0.398972 BFGS: 2 10:13:17 -6.550394 0.102182 BFGS: 3 10:13:17 -6.549499 0.152513 BFGS: 4 10:13:17 -6.551595 0.011256 BFGS: 5 10:13:17 -6.551608 0.001080 BFGS: 6 10:13:17 -6.551608 0.000009 BFGS: 7 10:13:17 -6.551608 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.74708635004879e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.1304790908637288, 7.313909129007201e-33, -2.9792295446962775e-33], [5.089519020087908e-33, 3.1304790908637288, -3.1192848683994093e-18], [2.9423950972227747e-33, -3.11928486839941e-18, 3.1304790908637288]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 4.74708635e-10 4.74708635e-10 4.74708635e-10 -3.71564880e-28 4.58559459e-35 -1.00449973e-52] energy per atom = -3.275804154651196 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0