The ABINIT Users Mailing List ( CLOSED )

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

Dear Pengyoucool,

1) if you take a look at the input file number 9 of the GW tutorial, you
should be able to find all the information you need.
In particular, the input variables
nkptgw
kptgw
bdgw
allow you to specify the k-points and bands you want to calculate. You can
find the definition of these variables in the input variable list in the
web site, as usual.

2) Concerning orthorombic cells, there is no additional problem. If you
are able to run abinit for orthorombic cells, the GW calculation should 
be straightforward.

Regards

Fabien





pengyoucool@yahoo.com.cn wrote:
> Dear users,
>    I am a new user in abinit.Nowadays,I'm learning the calculation
> of energy band_gap in the GW approximation through the tutorials.The
> example in that is Si that is direct band_gap with FCC structure.
>    I want to learn how to calculate the indirect band_gap.How should
> I modify my input file.Besides,if I want to focus on the orthorhombic
> structure with space group 62_Pnma,then what the "rprim" in my input
> file should be?
>    On the other hand,in the GW's tests in the tutorial,what is the difference
> between lesson1 and lesson9?If I adjust the parameters,whether can I use 
> tgw_1.in
> as my input file?
>    I need your help.Look forward to your reply.Thank you in advance.
>
>                                                                    yours,
>                                                                    Friend