element: W lattice type: diamond modelname: EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000 Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms Failed to perform relaxation using initial lattice constant guess of 2.5 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Attempting to perform relaxation using initial lattice constant guess of 3.0 Angstroms Failed to perform relaxation using initial lattice constant guess of 3.0 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Attempting to perform relaxation using initial lattice constant guess of 3.5 Angstroms Optimization terminated successfully. Current function value: -44.414368 Iterations: 33 Function evaluations: 69 {'lattice_constant': 6.195171374082568, 'cohesive_energy': 5.5517959775214845, 'element': 'W', 'species': 'W" "W" "W" "W" "W" "W" "W" "W', 'crystal_structure': 'diamond', 'space_group': 'Fd-3m', 'wyckoff_code': '8a', 'basis_atoms': '[[0.0 0.0 0.0] [0.25 0.25 0.25] [0.5 0.5 0.0] [0.75 0.75 0.25] [0.5 0.0 0.5] [0.75 0.25 0.75] [0.0 0.5 0.5] [0.25 0.75 0.75]]', 'iterations': 33, 'func_calls': 69, 'warnflag': 0, 'repeat': 0}