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_1959LowCutoff_Na__MO_707981543254_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 16:02:13 -1.922709 0.393785 BFGS: 1 16:02:13 -1.929176 0.372705 BFGS: 2 16:02:13 -1.972971 0.210477 BFGS: 3 16:02:13 -1.994267 0.091551 BFGS: 4 16:02:13 -2.000669 0.018079 BFGS: 5 16:02:13 -2.000880 0.003064 BFGS: 6 16:02:13 -2.000887 0.000051 BFGS: 7 16:02:13 -2.000887 0.000000 BFGS: 8 16:02:13 -2.000887 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.7780592336130754e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[4.42748751506163, -6.162437092686788e-33, 1.94892809230711e-34], [-1.1970593036019021e-32, 4.42748751506163, -3.4386200125666254e-17], [-7.946345558909022e-34, -3.438620012566624e-17, 4.427487515061631]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.77805923e-13 1.77805923e-13 1.77805923e-13 -1.51506132e-30 0.00000000e+00 2.68678017e-62] energy per atom = -1.000443370324443 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0