element:
Kr
lattice type:
diamond
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: -0.316114
         Iterations: 35
         Function evaluations: 71
{'lattice_constant': 9.156642958521843, 'cohesive_energy': 0.03951420500055295, 'element': 'Kr', 'species': 'Kr" "Kr" "Kr" "Kr" "Kr" "Kr" "Kr" "Kr', 'crystal_structure': 'diamond', 'space_group': 'Fd-3m', 'wyckoff_code': '8a', '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]]', 'iterations': 35, 'func_calls': 71, 'warnflag': 0, 'repeat': 0}