element(s): ['Pb'] 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: ['5.0157'] model name: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Pb__MO_958424213898_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pb'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[5.0157, 0, 0], [0, 5.0157, 0], [0, 0, 5.0157]] ========================================= Step Time Energy fmax BFGS: 0 15:26:28 -8.034964 0.346577 BFGS: 1 15:26:28 -8.039921 0.320882 BFGS: 2 15:26:28 -8.067275 0.035901 BFGS: 3 15:26:28 -8.067583 0.003469 BFGS: 4 15:26:28 -8.067586 0.000033 BFGS: 5 15:26:28 -8.067586 0.000000 BFGS: 6 15:26:28 -8.067586 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.199267253838484e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pb', 'Pb', 'Pb', 'Pb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.61855820e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.43685624e-36]] cellpar = Cell([[4.939586483625825, -2.4963715233805605e-33, -1.4797236365914704e-32], [1.664659913364082e-33, 4.939586483625825, 1.0203078669609166e-19], [1.923150832855917e-32, 1.0203078669608198e-19, 4.939586483625825]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.19926725e-15 -8.19926725e-15 -8.19926725e-15 -1.07847798e-30 -3.94665626e-36 2.09817363e-52] energy per atom = -2.0168964318613414 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0