element:
O
lattice type:
bcc
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 2.5 Angstroms

Optimization terminated successfully.
         Current function value: -0.936297
         Iterations: 26
         Function evaluations: 52
{'lattice_constant': 2.430737592279911, 'cohesive_energy': 0.46814870849678614, 'element': 'O', 'species': 'O" "O', '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': 26, 'func_calls': 52, 'warnflag': 0, 'repeat': 0}