element:
Ne
lattice type:
bcc
modelname:
LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_003

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms

Optimization terminated successfully.
         Current function value: -0.045533
         Iterations: 29
         Function evaluations: 58
{'lattice_constant': 3.396428592503071, 'cohesive_energy': 0.022766505447829127, 'element': 'Ne', 'species': 'Ne" "Ne', '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': 58, 'warnflag': 0, 'repeat': 0}