element:
Si
lattice type:
fcc
modelname:
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000

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


Failed to perform relaxation using initial lattice constant guess of 2.5 Angstroms
Exception message:
Attempted to evaluate energy at lattice spacing ([0.75]) below the minimum allowed value (0.8639999960705684).  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.


Attempting to perform relaxation using initial lattice constant guess of 3.0 Angstroms

Optimization terminated successfully.
         Current function value: -11.106608
         Iterations: 27
         Function evaluations: 54
{'lattice_constant': 3.535090783238412, 'cohesive_energy': 2.7766520396462786, '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': 27, 'func_calls': 54, 'warnflag': 0, 'repeat': 0}