element:
Kr
lattice type:
fcc
modelname:
LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_003

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

Optimization terminated successfully.
         Current function value: -0.431987
         Iterations: 32
         Function evaluations: 65
{'lattice_constant': 5.653579071164131, 'cohesive_energy': 0.10799671681197753, 'element': 'Kr', 'species': 'Kr" "Kr" "Kr" "Kr', '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': 32, 'func_calls': 65, 'warnflag': 0, 'repeat': 0}