element:
Si
lattice type:
sc
modelname:
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_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: -1.974412
         Iterations: 33
         Function evaluations: 67
{'lattice_constant': 2.3497390523552895, 'cohesive_energy': 1.9744122128540151, 'element': 'Si', 'species': 'Si', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 33, 'func_calls': 67, 'warnflag': 0, 'repeat': 0}