element:
C
lattice type:
sc
modelname:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_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 on proc 0: Not enough space for bonds! total=288000 allocated=250000
 (src/USER-REAXC/reaxc_r


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

Optimization terminated successfully.
         Current function value: -0.027759
         Iterations: 27
         Function evaluations: 55
{'lattice_constant': 3.4465656727552423, 'cohesive_energy': 0.027759214823370612, 'element': 'C', 'species': 'C', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 27, 'func_calls': 55, 'warnflag': 0, 'repeat': 0}