element(s): ['Na'] 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: ['4.1144'] model name: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[4.1144, 0, 0], [0, 4.1144, 0], [0, 0, 4.1144]] ========================================= Step Time Energy fmax BFGS: 0 17:02:54 -2.182278 0.253424 BFGS: 1 17:02:54 -2.184969 0.242134 BFGS: 2 17:02:54 -2.210699 0.109564 BFGS: 3 17:02:54 -2.218054 0.014178 BFGS: 4 17:02:54 -2.218191 0.000655 BFGS: 5 17:02:54 -2.218191 0.000008 BFGS: 6 17:02:54 -2.218191 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3087471430032718e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[4.32297446394916, -1.2108360169270463e-32, -2.604349416102135e-34], [-1.712317765091084e-32, 4.32297446394916, 2.2788199097291247e-17], [3.545886458257108e-33, 2.2788199097291247e-17, 4.32297446394916]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.30874714e-10 -1.30874714e-10 -1.30874714e-10 -6.39534253e-28 -8.58803685e-37 -9.85940447e-54] energy per atom = -1.1090954221939533 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0