element:
Rb
lattice type:
bcc
modelname:
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_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 (2.7925469009137043).  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: -1.563389
         Iterations: 33
         Function evaluations: 69
{'lattice_constant': 5.7913857132196505, 'cohesive_energy': 0.7816944835437285, 'element': 'Rb', 'species': 'Rb" "Rb', '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': 33, 'func_calls': 69, 'warnflag': 0, 'repeat': 0}