The ABINIT Users Mailing List ( CLOSED )

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

Dear Hua Bao,

I suggest you follow the tutorial,
http://www.abinit.org/Infos_v5.4/tutorial/lesson_gw1.html . Take
the time that is neede to do it properly.
You will find answer to your question(s). Please, read the references
that are suggested there ...

Xavier


On 12 Oct 2007, at 16:16, Hua Bao wrote:

> Dear All,
>
> I have a question here. Normally how good result can GW calculation  
> give us?
> We know that LDA may underestimate the band gap by 100%. How about GW
> calculation?
>
> Thanks,
> Hua
>
>
>   _____
>
> From: Semichaevsky, Andrey [mailto:Andrey_Semichaevsky@uml.edu]
> Sent: Friday, October 12, 2007 12:08 AM
> To: forum@abinit.org
> Subject: RE: [abinit-forum] GW test of Diamond band gap
>
> 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>