element:
Na
lattice type:
fcc
modelname:
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_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 (2.5763400004036785).  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: -3.997903
         Iterations: 31
         Function evaluations: 65
{'lattice_constant': 5.546676850318917, 'cohesive_energy': 0.9994758008903039, 'element': 'Na', 'species': 'Na" "Na" "Na" "Na', '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': 31, 'func_calls': 65, 'warnflag': 0, 'repeat': 0}