element(s): ['Ba'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3471'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ba'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[6.3471, 0, 0], [0, 6.3471, 0], [0, 0, 6.3471]] ========================================= Step Time Energy fmax BFGS: 0 15:04:50 -6.470307 0.167447 BFGS: 1 15:04:50 -6.471480 0.159592 BFGS: 2 15:04:50 -6.483596 0.009605 BFGS: 3 15:04:50 -6.483644 0.000601 BFGS: 4 15:04:50 -6.483644 0.000002 BFGS: 5 15:04:50 -6.483644 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.85545541127134e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ba', 'Ba', 'Ba', 'Ba'] basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [2.1271504e-49 5.0000000e-01 5.0000000e-01] [5.0000000e-01 0.0000000e+00 5.0000000e-01] [5.0000000e-01 5.0000000e-01 0.0000000e+00]] cellpar = Cell([[6.4332805725262485, -1.9948638968220898e-32, 1.2290940936482048e-34], [-2.0778874102596686e-32, 6.4332805725262485, -1.710676509246315e-17], [-5.353391834438849e-34, -1.7106765092463153e-17, 6.4332805725262485]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-9.85545541e-12 -9.85545541e-12 -9.85545541e-12 4.13035048e-30 -1.84883944e-61 -3.89054667e-60] energy per atom = -1.620910926518383 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0