element:
Ba
lattice type:
bcc
modelname:
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_004

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms

Optimization terminated successfully.
         Current function value: -3.487934
         Iterations: 32
         Function evaluations: 65
{'lattice_constant': 5.034461110830307, 'cohesive_energy': 1.7439670168109402, 'element': 'Ba', 'species': 'Ba" "Ba', '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': 32, 'func_calls': 65, 'warnflag': 0, 'repeat': 0}