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_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002 ==== 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 15:46:56 -6.569956 0.520576 BFGS: 1 15:46:56 -6.580777 0.448794 BFGS: 2 15:46:56 -6.614010 0.014119 BFGS: 3 15:46:56 -6.614029 0.005322 BFGS: 4 15:46:56 -6.614032 0.000040 BFGS: 5 15:46:56 -6.614032 0.000000 BFGS: 6 15:46:56 -6.614032 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.614443562768782e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.147477337121946, -4.5596414702794844e-33, -1.2147780410312858e-33], [-3.2732134892735985e-33, 3.147477337121946, -6.41538763603674e-20], [2.1248196065767372e-32, -6.415387636036866e-20, 3.147477337121946]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.61444356e-13 1.61444356e-13 1.61444356e-13 -2.10161251e-29 -2.07369073e-34 3.69554206e-50] energy per atom = -3.3070158650923354 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0