element:
Sr
lattice type:
bcc
modelname:
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_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 (2.659242300281456).  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

Optimization terminated successfully.
         Current function value: -3.447820
         Iterations: 30
         Function evaluations: 62
{'lattice_constant': 4.817507779598239, 'cohesive_energy': 1.7239100698664163, 'element': 'Sr', 'species': 'Sr" "Sr', 'crystal_structure': 'bcc', 'space_group': 'Im-3m', 'wyckoff_code': '2a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'iterations': 30, 'func_calls': 62, 'warnflag': 0, 'repeat': 0}