element:
Nb
lattice type:
sc
modelname:
Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000

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

Optimization terminated successfully.
         Current function value: -6.445860
         Iterations: 25
         Function evaluations: 51
{'lattice_constant': 2.4549677968025208, 'cohesive_energy': 6.445860451789306, 'element': 'Nb', 'species': 'Nb', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 25, 'func_calls': 51, 'warnflag': 0, 'repeat': 0}