element:
C
lattice type:
sc
modelname:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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: -0.027759
         Iterations: 28
         Function evaluations: 58
{'lattice_constant': 3.446565717458726, 'cohesive_energy': 0.02775921482337511, 'element': 'C', 'species': 'C', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 28, 'func_calls': 58, 'warnflag': 0, 'repeat': 0}