The ABINIT Users Mailing List ( CLOSED )

["D. R. Hamann" <drhamann@mat-simresearch.com>]

Dear Linhui,

5.7.2 (soon, .3 probably) has in interface from GW results on a regular 
integration k-mesh to the wannier90 plugin, which can make accurate 
interpolation to band-structure symmetry lines very efficiently.

Don Hamann

yelinhui@hotmail.com wrote:
> Dear Users,
>
> I saw from the usersguide that GW cannot calculate the states for k-points
> located out of the GS integration k-mesh. How can I get the band structure
> along some high-symmetry lines?
>
> 1. Can I do a GS self-consistency then followed by a non-scf GS band structre
> and then move on to GW to get the GW band structure?
>
> 2. Or, if I cannot do 1, then can I do GW for the every k-point in the full GS
> integration mesh, and then use Wannier to interpolate for the high-symmetry
> line k-points? 
>
> Thanks.
>
> Linhui
>
>   

--
D. R. Hamann
Mat-Sim Research LLC    | Department of Physics
P.O. Box 742            |  and Astronomy
Murray Hill, NJ 07974   | Rutgers University
phone: 908-370-8079     | 732-445-5500, x4381

email: drhamann@mat-simresearch.com