The ABINIT Users Mailing List ( CLOSED )

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

Dear Huanggy04,

If there is no ZnO GW calculation until now ... you will be the first !

More seriously, there aren't many GW softwares, there are even less
GW softwares able to do ZnO,  and there are even less GW softwares  
publicly available
able to do ZnO. And the GW experts have many things to do ...

On 30 Apr 2007, at 04:57, huanggy04@mails.tsinghua.edu.cn wrote:

> Thanks.
> I have noticed these papers except "a paper of the group of Steven  
> Louie on ZnS and ZnSe, PRB 66 195215 (2002)",which used plane wave  
> method.Because I focus on the ZnO and I found no papers was a  
> straightforward application of plane wave GWA to ZnO including  
> cationic semicore d states(3s,3p,3d,4s),I may make a mistake.I  
> wonder why it seams there is not any plane wave GWA to ZnO  
> including d states,furthermore it seams there is not any  
> calculations to wurtzite ZnO including d states.
>
> I notice that your method is a model GWA,and the result is  
> excellent. Is it included by Abinit? Sorry,I am still not very  
> familiar with Abinit at present.

In ABINIT, GW calculation are not model GWA. You can use different  
approximations for the frequency integration
(4 plasmon-pole models) or perform it on the imaginary axis, you can  
perform one-shot (perturbative) calculations,
or include self-consistency at different levels.

You should read the information about the input variables contained in
http://www.abinit.org/Infos_v5.3/input_variables/vargw.html
especially gwcalctyp and ppmodel . You should also follow the tutorials,
if you have not yet done so.

So, apart the pseudopotential generation, a GW computation of ZnO  
should be rather
straightforward, although correct results might only be obtained with  
a rather
time-consuming self-consistent
GW calculation with numerical integration (gwcalctyp 29).

Xavier