element:
Ar
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: -0.341258
         Iterations: 33
         Function evaluations: 67
{'lattice_constant': 5.235186479985714, 'cohesive_energy': 0.08531439316860209, 'element': 'Ar', 'species': 'Ar" "Ar" "Ar" "Ar', '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}