element:
Au
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 (2.8599914708477163).  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: -7.581038
         Iterations: 26
         Function evaluations: 53
{'lattice_constant': 3.2327047616243374, 'cohesive_energy': 3.7905190252114966, 'element': 'Au', 'species': 'Au" "Au', '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': 26, 'func_calls': 53, 'warnflag': 0, 'repeat': 0}