fcc Copper (7 WFs from 12 bands), 8x8x8 k-point mesh.

Wannier90 input

begin unit_cell_cart
bohr
-3.411 0.000 3.411
 0.000 3.411 3.411
-3.411 3.411 0.000
end unit_cell_cart
 
begin atoms_frac
Cu 0.00   0.00   0.00
end atoms_frac
  
begin projections
Cu:d
f=0.25,0.25,0.25:s
f=-0.25,-0.25,-0.25:s
end projections

Output from Wannier90

  WF centre and spread    1  (  0.000000,  0.000000,  0.000000 )     0.42047677
  WF centre and spread    2  (  0.000000,  0.000000,  0.000000 )     0.32847090
  WF centre and spread    3  (  0.000000,  0.000000,  0.000000 )     0.32847090
  WF centre and spread    4  (  0.000000,  0.000000,  0.000000 )     0.42047655
  WF centre and spread    5  (  0.000000,  0.000000,  0.000000 )     0.32847036
  WF centre and spread    6  ( -0.902512,  0.902512,  0.902512 )     1.39628779
  WF centre and spread    7  (  0.902512, -0.902512, -0.902512 )     1.39612106
  Sum of centres and spreads (  0.000000,  0.000000,  0.000000 )     4.61877432

Wannier Functions
The more localised WFs (1-5) all look like the image on the left, whereas the other two are similar to the image on the right. All WF are real.

The band-structure from Wannier Interpolation.
The lower horizontal line is the Fermi level, the next line is the inner window and the upper line is the outer window.
Blue lines are Wannier Interpolation, red lines are from a non-self consistant pwscf calculation.

The band-structure from Wannier Interpolation.
The colour field is a projection of the two interstitial WF (6 and 7) onto the Bloch states (of the optimal subspace).

Input files copper.tgz

(c) 2006 Jonathan Yates