element:
C
lattice type:
sc
modelname:
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_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/REAXFF/pair_reaxff.cpp:549)


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

Optimization terminated successfully.
         Current function value: -0.023872
         Iterations: 28
         Function evaluations: 57
{'lattice_constant': 3.4637313187122354, 'cohesive_energy': 0.02387156696383036, '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': 57, 'warnflag': 0, 'repeat': 0}