element:
Xe
lattice type:
fcc
modelname:
LJ_Shifted_Bernardes_1958MedCutoff_Xe__MO_849320763277_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 (2.862000000429154).  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: -0.665898
         Iterations: 33
         Function evaluations: 67
{'lattice_constant': 6.1438429802656245, 'cohesive_energy': 0.16647451530581797, 'element': 'Xe', 'species': 'Xe" "Xe" "Xe" "Xe', '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': 33, 'func_calls': 67, 'warnflag': 0, 'repeat': 0}