element=lattice type=modelname=C sc Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_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: -4.438959
         Iterations: 29
         Function evaluations: 58
{'basis_atoms': '[[0.0 0.0 0.0]]', 'repeat': 0, 'cohesive_energy': 4.438959372737776, 'space_group': 'Pm-3m', 'element': 'C', 'lattice_constant': 1.8209229134023195, 'wyckoff_code': '1a', 'crystal_structure': 'sc', 'iterations': 29, 'warnflag': 0, 'species': 'C', 'func_calls': 58}