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_ErcolessiAdams_1994_Al__MO_324507536345_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 16:47:53 -6.569956 0.520580 BFGS: 1 16:47:53 -6.580778 0.448791 BFGS: 2 16:47:53 -6.614010 0.014052 BFGS: 3 16:47:53 -6.614029 0.005299 BFGS: 4 16:47:53 -6.614032 0.000040 BFGS: 5 16:47:53 -6.614032 0.000000 BFGS: 6 16:47:53 -6.614032 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5819675041770626e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.147477162650484, 1.5661413264163508e-32, 7.331389414951136e-33], [1.4292882667628204e-34, 3.147477162650484, 2.7744038047065003e-19], [-4.762327138087353e-33, 2.7744038047065143e-19, 3.147477162650484]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.58196750e-13 1.58196750e-13 1.58196750e-13 -4.39705452e-30 -6.48028424e-35 2.43967010e-51] energy per atom = -3.307015910227139 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0