element:
N
lattice type:
bcc
modelname:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_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=159068 allocated=124764
 (src/USER-REAXC/reaxc_r


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

Optimization terminated successfully.
         Current function value: -0.489186
         Iterations: 26
         Function evaluations: 55
{'lattice_constant': 2.9980704903602593, 'cohesive_energy': 0.24459278088074787, 'element': 'N', 'species': 'N" "N', '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': 26, 'func_calls': 55, 'warnflag': 0, 'repeat': 0}