element:
Xe
lattice type:
fcc
modelname:
LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_003

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

Optimization terminated successfully.
         Current function value: -0.617011
         Iterations: 34
         Function evaluations: 69
{'lattice_constant': 6.164724573493004, 'cohesive_energy': 0.15425263254679586, 'element': 'Xe', 'species': 'Xe" "Xe" "Xe" "Xe', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'iterations': 34, 'func_calls': 69, 'warnflag': 0, 'repeat': 0}