element:
Mg
lattice type:
bcc
modelname:
Sim_LAMMPS_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000

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

Optimization terminated successfully.
         Current function value: -3.003550
         Iterations: 29
         Function evaluations: 59
{'lattice_constant': 3.537801131606102, 'cohesive_energy': 1.5017749314047026, 'element': 'Mg', 'species': 'Mg" "Mg', '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}