The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Same comment with respect to the number of k points ...
Xavier

On 12 Oct 2007, at 06:08, Semichaevsky, Andrey wrote:

> Dear Yiming,
>
> You may need to test for the convergence of your GW calculations  
> with respect to the energy cutoffs -
> maybe when you take more plane waves to represent the  
> wavefunctions, you will get the results that
> are closer to the experiment.
>
> Andrey
>
> ________________________________
>
> From: yimingzh@gmail.com on behalf of Yiming Zhang
> Sent: Fri 10/12/2007 12:00 AM
> To: forum@abinit.org
> Subject: [abinit-forum] GW test of Diamond band gap
>
>
> Dear ABINIT users,
>
> I am trying to calucalte the direct band gap at gamma for diamond,  
> as a test of the GW method. While LDA give the gap of 5.5 eV as  
> expected, GW perturbation gives the gap of 11.4 eV. While both  
> experiment and previous GW study shows the gap around 7.5 eV.
>
> I have attached the job input file, is there anything wrong? It  
> will take couple minutes to finish in a modern CPU. Appreciate your  
> time.
>
> Regards,
> Yiming Zhang
>
> <winmail.dat>