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: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004 ==== 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 13:54:19 -5.376915 0.0194 BFGS: 1 13:54:19 -5.376930 0.0161 BFGS: 2 13:54:19 -5.376963 0.0001 BFGS: 3 13:54:19 -5.376963 0.0000 BFGS: 4 13:54:19 -5.376963 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.5405337681169113e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.235630128457325, -1.1069685387119627e-33, -1.6805240949052566e-34], [-6.318071306671117e-34, 3.235630128457325, 1.7254668681126365e-22], [1.3727022089750921e-34, 1.7254668681110604e-22, 3.235630128457325]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-2.54053377e-13 -2.54053377e-13 -2.54053377e-13 -1.81010763e-30 9.81118517e-35 9.25615364e-52] energy per atom = -2.688481250630863 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0