element:
Cd
lattice type:
bcc
modelname:
Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002

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 (2.859992979643382).  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: -2.437661
         Iterations: 27
         Function evaluations: 54
{'lattice_constant': 3.33649375140667, 'cohesive_energy': 1.2188302742216581, 'element': 'Cd', 'species': 'Cd" "Cd', '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': 27, 'func_calls': 54, 'warnflag': 0, 'repeat': 0}