The ABINIT Users Mailing List ( CLOSED )

[Fabien Bruneval <fabien.bruneval@cea.fr>]

Hi!

The first GW tutorial is a bit misleading indeed. You can and you must 
run GW calculation for sets of k-points.
The only constrain is that the k-point set is a regular grid.
You can take a look at the second GW tutorial, which is more realistic.

Regards,

Fabien




Anurag Chaudhry wrote:
> Hi,
>
> I am new to GW calculations though I have used ABINIT earlier.  I saw 
> the tutorial on GW approximation and have few questions.
>
> If I understand correctly, then it is only possible to run a GW 
> calculation for a single k-point.  For example, GW calculations for 
> Silicon in the tutorial are shown for Gamma point.  Since the bandgap 
> of Si is ~1.2eV (as I know) and it is an in-direct bandgap material is 
> there a way to get this right ?  The calculations at the end of 
> tutorial show that the LDA gap at the Gamma point is ~253eV and GW 
> correction adds about 0.63eV to this value.
>
> I have to run calculations to determine bandgaps of certain Bi and Pb 
> semiconductors with beyond LDA/GGA methods.  This is how I started 
> looking at GW but I am not sure if this is the right approach.
>
> Any comments and suggestions are welcome.
>
> regards,
> Anurag