element: Ca lattice type: diamond modelname: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_002 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: Attempted to evaluate energy at lattice spacing ([2.5]) below the minimum allowed value (3.828604700455254). This may mean that the model does not possess close-range repulsive forces to prevent system collapse. 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: Attempted to evaluate energy at lattice spacing ([3.]) below the minimum allowed value (3.828604700455254). This may mean that the model does not possess close-range repulsive forces to prevent system collapse. Attempting to perform relaxation using initial lattice constant guess of 3.5 Angstroms Failed to perform relaxation using initial lattice constant guess of 3.5 Angstroms Exception message: Attempted to evaluate energy at lattice spacing ([3.5]) below the minimum allowed value (3.828604700455254). This may mean that the model does not possess close-range repulsive forces to prevent system collapse. Attempting to perform relaxation using initial lattice constant guess of 4.0 Angstroms Optimization terminated successfully. Current function value: -7.079219 Iterations: 33 Function evaluations: 69 {'lattice_constant': 8.295760798454294, 'cohesive_energy': 0.8849023138651959, 'element': 'Ca', 'species': 'Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca', '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}