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 16:35:09 -8.034964 0.346577 BFGS: 1 16:35:09 -8.039921 0.320882 BFGS: 2 16:35:09 -8.067275 0.035901 BFGS: 3 16:35:09 -8.067583 0.003469 BFGS: 4 16:35:09 -8.067586 0.000033 BFGS: 5 16:35:09 -8.067586 0.000000 BFGS: 6 16:35:09 -8.067586 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.963112917302643e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pb', 'Pb', 'Pb', 'Pb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.87371248e-36]] cellpar = Cell([[4.939586483625826, 8.30526120702033e-34, -3.7350065631588836e-32], [-1.373289244885825e-32, 4.939586483625826, -2.3316101819661816e-19], [-5.295971528665981e-33, -2.3316101819663366e-19, 4.939586483625826]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-7.96311292e-15 -7.96311292e-15 -7.96311292e-15 2.57622623e-32 2.63110418e-36 -4.09115701e-54] energy per atom = -2.01689643186134 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0