[gpaw-users] wannier functions

[Sampsa Riikonen]

Dear List,

Is the wannier function implementation in gpaw reliable..?

I am trying to calculate dipole moments of individual water molecules
in clusters as described in

http://dx.doi.org/10.1103/PhysRevLett.82.3308

i.e. using the wannier function centers, but I get exaggerated dipole
moment values (up to 20 %).

Any thought on the subject would be apreciated..

Regards,

Sampsa