[gpaw-users] wannier functions

[Kristian Sommer Thygesen]

Dear Sampsa

It should be fine. Make sure you only use the occupied states when you construct the WFs. Also note that the algorithm can be trapped in local minima. This problem is reduced if you make a reasonable initial guess e.g. atomic orbitals (i cannot remember if this is default)

Best regards
Kristian
________________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk [gpaw-users-bounces at listserv.fysik.dtu.dk] On Behalf Of Sampsa Riikonen [sampsa.riikonen at iki.fi]
Sent: Thursday, February 02, 2012 7:22 PM
To: gpaw-users at listserv.fysik.dtu.dk
Subject: [gpaw-users] wannier functions

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

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