element:
Ar
lattice type:
bcc
modelname:
LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_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 (2.8456999992808294).  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: -0.169489
         Iterations: 29
         Function evaluations: 59
{'lattice_constant': 4.196534326672555, 'cohesive_energy': 0.08474469630155752, 'element': 'Ar', 'species': 'Ar" "Ar', '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': 59, 'warnflag': 0, 'repeat': 0}