element:
Ne
lattice type:
fcc
modelname:
Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002

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

Optimization terminated successfully.
         Current function value: -0.112286
         Iterations: 32
         Function evaluations: 66
{'lattice_constant': 4.205006867647171, 'cohesive_energy': 0.02807161138378967, 'element': 'Ne', 'species': 'Ne" "Ne" "Ne" "Ne', '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': 32, 'func_calls': 66, 'warnflag': 0, 'repeat': 0}