element:
Na
lattice type:
bcc
modelname:
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_003

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 (2.605460000527349).  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: -2.218191
         Iterations: 29
         Function evaluations: 60
{'lattice_constant': 4.322974419593815, 'cohesive_energy': 1.1090954221939544, 'element': 'Na', 'species': 'Na" "Na', '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': 29, 'func_calls': 60, 'warnflag': 0, 'repeat': 0}