element:
Be
lattice type:
bcc
modelname:
Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000

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

Optimization terminated successfully.
         Current function value: -7.166468
         Iterations: 26
         Function evaluations: 52
{'lattice_constant': 2.4268034398555756, 'cohesive_energy': 3.583234239055855, 'element': 'Be', 'species': 'Be" "Be', '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': 52, 'warnflag': 0, 'repeat': 0}