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_1959LowCutoff_Pb__MO_534638645497_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 18:07:42 -3.787593 0.1629 BFGS: 1 18:07:42 -3.788639 0.1368 BFGS: 2 18:07:42 -3.791049 0.0068 BFGS: 3 18:07:42 -3.791055 0.0003 BFGS: 4 18:07:42 -3.791055 0.0000 BFGS: 5 18:07:42 -3.791055 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0807615899491409e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pb', 'Pb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.9472590772578617, -1.3047160095179002e-34, -1.6648819573432392e-34], [5.836916653775425e-34, 3.9472590772578617, -3.0601112210154055e-20], [-9.599510205811692e-34, -3.060111221015359e-20, 3.9472590772578617]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.08076159e-12 -1.08076159e-12 -1.08076159e-12 2.74579722e-28 -1.64811669e-35 3.88830667e-51] energy per atom = -1.8955275576632682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0