element:
Ca
lattice type:
bcc
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: -6.510333
         Iterations: 31
         Function evaluations: 62
{'lattice_constant': 4.3758702874183655, 'cohesive_energy': 3.2551666520919467, 'element': 'Ca', 'species': 'Ca" "Ca', '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': 31, 'func_calls': 62, 'warnflag': 0, 'repeat': 0}