element:
Kr
lattice type:
diamond
modelname:
LJ_Shifted_Bernardes_1958MedCutoff_Kr__MO_984281096460_004

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


Failed to perform relaxation using initial lattice constant guess of 2.5 Angstroms
Exception message:
Attempted to evaluate energy at lattice spacing ([2.5]) below the minimum allowed value (3.2915000000253767).  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.


Attempting to perform relaxation using initial lattice constant guess of 3.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 3.0 Angstroms
Exception message:
Attempted to evaluate energy at lattice spacing ([3.]) below the minimum allowed value (3.2915000000253767).  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.


Attempting to perform relaxation using initial lattice constant guess of 3.5 Angstroms

Optimization terminated successfully.
         Current function value: -0.347659
         Iterations: 35
         Function evaluations: 73
{'lattice_constant': 9.110654918849466, 'cohesive_energy': 0.04345739956834813, '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': 73, 'warnflag': 0, 'repeat': 0}