Lead (4 WFs), 10x10x10 k-point mesh.
Wannier90 input
begin unit_cell_cart bohr -4.67775 0.00000 4.67775 0.00000 4.67775 4.67775 -4.67775 4.67775 0.00000 end unit_cell_cart begin atoms_frac Pb 0.00 0.00 0.00 end atoms_frac begin projections Pb:sp3 end projections
Output from Wannier90
Final State WF centre and spread 1 ( 0.374805, 0.374805, 0.374805 ) 2.85147422 WF centre and spread 2 ( 0.374805, -0.374805, -0.374805 ) 2.85147421 WF centre and spread 3 ( -0.374805, 0.374805, -0.374805 ) 2.85147422 WF centre and spread 4 ( -0.374805, -0.374805, 0.374805 ) 2.85147422 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 11.40589687 Spreads (Ang^2) Omega I = 9.483403020 ================ Omega D = 0.004244786 Omega OD = 1.918249060 Final Spread (Ang^2) Omega Total = 11.405896866
Wannier Functions
The band-structure from Wannier Interpolation.
The horizontal line is the
Fermi level.
Input files lead.tgz