element:
H
lattice type:
bcc
modelname:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000

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

Optimization terminated successfully.
         Current function value: -0.038016
         Iterations: 29
         Function evaluations: 59
{'lattice_constant': 3.2558157593011856, 'cohesive_energy': 0.01900778924696865, 'element': 'H', 'species': 'H" "H', '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': 59, 'warnflag': 0, 'repeat': 0}