element:
C
lattice type:
bcc
modelname:
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000

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


Failed to perform relaxation using initial lattice constant guess of 2.5 Angstroms
Exception message:
ERROR: Too many ghost atoms (src/USER-REAXC/pair_reaxc.cpp:634)


Attempting to perform relaxation using initial lattice constant guess of 3.0 Angstroms

Optimization terminated successfully.
         Current function value: -0.087683
         Iterations: 29
         Function evaluations: 61
{'lattice_constant': 3.956576585769656, 'cohesive_energy': 0.04384155588696459, 'element': 'C', 'species': 'C" "C', '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': 29, 'func_calls': 61, 'warnflag': 0, 'repeat': 0}