element:
O
lattice type:
sc
modelname:
Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000

Detected that energy at a lattice constant of 2.5 Angstroms was equal to the isolated energy (i.e. no interactions). Shrinking box until energy becomes non-trivial...


Attempting to perform relaxation using initial lattice constant guess of 1.25 Angstroms

Optimization terminated successfully.
         Current function value: -0.501314
         Iterations: 30
         Function evaluations: 60
{'lattice_constant': 2.068094775080681, 'cohesive_energy': 0.5013136537956248, 'element': 'O', 'species': 'O', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 30, 'func_calls': 60, 'warnflag': 0, 'repeat': 0}