element(s): ['Al'] 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: ['4.039'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.039, 0, 0], [0, 4.039, 0], [0, 0, 4.039]] ========================================= Step Time Energy fmax BFGS: 0 16:12:48 -11.693350 0.034825 BFGS: 1 16:12:48 -11.693400 0.031936 BFGS: 2 16:12:48 -11.693662 0.000257 BFGS: 3 16:12:48 -11.693662 0.000002 BFGS: 4 16:12:48 -11.693662 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.661439501638454e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.39315507e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.032988480376655, -1.6300171895341283e-32, 1.593907959922075e-32], [-1.5098352760248623e-32, 4.032988480376655, 7.152367899833002e-23], [5.813455806718609e-38, 7.152367901463066e-23, 4.032988480376655]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [6.66143950e-12 6.66143950e-12 6.66143950e-12 8.99506950e-28 1.26303459e-34 9.45081166e-51] energy per atom = -2.92341553087914 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0