element=lattice type=modelname=O sc Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000

Detected that energy at a lattice constant of 2.5 Angstroms was equal to isolated energy (i.e. no interactions). Shrinking box until significant forces are present...


Attempting to perform relaxation using initial lattice constant guess of 1.25 Angstroms


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


Attempting to perform relaxation using initial lattice constant guess of 1.125 Angstroms

Optimization terminated successfully.
         Current function value: -0.501314
         Iterations: 30
         Function evaluations: 60
{'basis_atoms': '[[0.0 0.0 0.0]]', 'repeat': 0, 'cohesive_energy': 0.5013136537956242, 'space_group': 'Pm-3m', 'element': 'O', 'lattice_constant': 2.068094770610332, 'wyckoff_code': '1a', 'crystal_structure': 'sc', 'iterations': 30, 'warnflag': 0, 'species': 'O', 'func_calls': 60}