element:
Kr
lattice type:
fcc
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 (2.6100000000201224).  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

Optimization terminated successfully.
         Current function value: -0.465827
         Iterations: 32
         Function evaluations: 65
{'lattice_constant': 5.634428912401204, 'cohesive_energy': 0.11645666763924738, '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}