element(s): ['Pb'] 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: ['3.975'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pb'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.975, 0, 0], [0, 3.975, 0], [0, 0, 3.975]] ========================================= Step Time Energy fmax BFGS: 0 16:08:39 -4.008590 0.301023 BFGS: 1 16:08:39 -4.012182 0.255701 BFGS: 2 16:08:39 -4.020822 0.025812 BFGS: 3 16:08:39 -4.020902 0.001910 BFGS: 4 16:08:39 -4.020902 0.000013 BFGS: 5 16:08:39 -4.020902 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.1107913064276174e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pb', 'Pb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.922346929690029, 1.1522062208461896e-32, 1.8181138628152928e-33], [7.283138961951831e-33, 3.922346929690029, -1.929599985478612e-18], [3.7845900563388265e-33, -1.9295999854786166e-18, 3.922346929690029]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-2.11079131e-10 -2.11079131e-10 -2.11079131e-10 2.02259502e-26 2.00294240e-34 -2.84325438e-50] energy per atom = -2.010451095468877 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0