element:
Si
lattice type:
fcc
modelname:
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000

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

Optimization terminated successfully.
         Current function value: 23.785085
         Iterations: 25
         Function evaluations: 52
{'lattice_constant': 2.4716512709856033, 'cohesive_energy': -5.946271162625223, 'element': 'Si', 'species': 'Si" "Si" "Si" "Si', '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': 25, 'func_calls': 52, 'warnflag': 0, 'repeat': 0}