element:
Zr
lattice type:
bcc
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: -12.782475
         Iterations: 30
         Function evaluations: 60
{'lattice_constant': 3.5703568384051323, 'cohesive_energy': 6.391237736826792, 'element': 'Zr', 'species': 'Zr" "Zr', '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': 30, 'func_calls': 60, 'warnflag': 0, 'repeat': 0}