element:
C
lattice type:
fcc
modelname:
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_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 2.5 Angstroms

Optimization terminated successfully.
         Current function value: -7.885575
         Iterations: 26
         Function evaluations: 60
{'lattice_constant': 2.6893277764320374, 'cohesive_energy': 1.9713937142701654, 'element': 'C', 'species': 'C" "C" "C" "C', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'iterations': 26, 'func_calls': 60, 'warnflag': 0, 'repeat': 0}