element:
Kr
lattice type:
bcc
modelname:
LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_004

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

Optimization terminated successfully.
         Current function value: -0.205626
         Iterations: 31
         Function evaluations: 62
{'lattice_constant': 4.524439565837383, 'cohesive_energy': 0.10281296111624692, 'element': 'Kr', 'species': 'Kr" "Kr', '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': 31, 'func_calls': 62, 'warnflag': 0, 'repeat': 0}