element:
C
lattice type:
sc
modelname:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000

Detected that energy at a lattice constant of 2.5 Angstroms was equal to the isolated energy (i.e. no interactions). Shrinking box until energy becomes non-trivial...


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

Optimization terminated successfully.
         Current function value: -4.077292
         Iterations: 28
         Function evaluations: 56
{'lattice_constant': 1.7824867069721222, 'cohesive_energy': 4.077291983819497, 'element': 'C', 'species': 'C', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 28, 'func_calls': 56, 'warnflag': 0, 'repeat': 0}