element:
Nb
lattice type:
fcc
modelname:
Sim_LAMMPS_ADP_StarikovSmirnova_2021_ZrNb__SM_993852507257_000

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

Optimization terminated successfully.
         Current function value: 617.750430
         Iterations: 26
         Function evaluations: 56
{'lattice_constant': 2.610488474369049, 'cohesive_energy': -154.4376074129292, 'element': 'Nb', 'species': 'Nb" "Nb" "Nb" "Nb', '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': 26, 'func_calls': 56, 'warnflag': 0, 'repeat': 0}