element:
O
lattice type:
fcc
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: -1.792622
         Iterations: 28
         Function evaluations: 56
{'lattice_constant': 3.0295212641358376, 'cohesive_energy': 0.44815541650531737, 'element': 'O', 'species': 'O" "O" "O" "O', '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': 28, 'func_calls': 56, 'warnflag': 0, 'repeat': 0}