element=lattice type=modelname=Ba diamond 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: -47.227941
         Iterations: 37
         Function evaluations: 76
{'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]]', 'repeat': 0, 'cohesive_energy': 5.9034926019005765, 'space_group': 'Fd-3m', 'element': 'Ba', 'lattice_constant': 9.562094047665596, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 37, 'warnflag': 0, 'species': 'Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba', 'func_calls': 76}