element=lattice type=modelname=C bcc Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000

Detected that energy at a lattice constant of 2.5 Angstroms was equal to isolated energy (i.e. no interactions). Shrinking box until significant forces are present...


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


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


Attempting to perform relaxation using initial lattice constant guess of 1.125 Angstroms

Optimization terminated successfully.
         Current function value: -8.676384
         Iterations: 30
         Function evaluations: 60
{'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'repeat': 0, 'cohesive_energy': 4.338192177025001, 'space_group': 'Im-3m', 'element': 'C', 'lattice_constant': 2.0934796862304212, 'wyckoff_code': '2a', 'crystal_structure': 'bcc', 'iterations': 30, 'warnflag': 0, 'species': 'C" "C', 'func_calls': 60}