element:
Ca
lattice type:
sc
modelname:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000

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

Optimization terminated successfully.
         Current function value: -3.110691
         Iterations: 29
         Function evaluations: 58
{'lattice_constant': 3.513721600174904, 'cohesive_energy': 3.110691137404801, 'element': 'Ca', 'species': 'Ca', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 29, 'func_calls': 58, 'warnflag': 0, 'repeat': 0}