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: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pb__MO_988703794028_000 ==== 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 18:07:58 -4.008073 0.0697 BFGS: 1 18:07:58 -4.008265 0.0585 BFGS: 2 18:07:58 -4.008714 0.0007 BFGS: 3 18:07:58 -4.008715 0.0000 BFGS: 4 18:07:58 -4.008715 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.564655719857721e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pb', 'Pb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.9628634669177414, 1.1673924049335964e-33, 3.65993481639279e-33], [-9.7148588896106e-34, 3.9628634669177414, 1.8782070624067577e-21], [-9.220556077595783e-34, 1.8782070624070173e-21, 3.9628634669177414]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 2.56465572e-11 2.56465572e-11 2.56465572e-11 -6.16642410e-27 2.04395352e-35 -1.45052051e-52] energy per atom = -2.004357274729534 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0