element:
Ba
lattice type:
bcc
modelname:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003

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

Optimization terminated successfully.
         Current function value: -30.247769
         Iterations: 33
         Function evaluations: 68
{'lattice_constant': 4.732946127653122, 'cohesive_energy': 15.123884733483688, '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': 33, 'func_calls': 68, 'warnflag': 0, 'repeat': 0}