The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Dear Stephen,

Could you give an example that you tried ?
It might help for us to reply more easily ...

In any case, how about the following ??
http://www.abinit.org/Infos_v4.6/vargeo.html#spgroup
--> "For details see the space group help file."
   http://www.abinit.org/Infos_v4.6/spacegrouphelpfile.html
   http://www.abinit.org/Infos_v4.6/spacegrouphelpfile.html

The above web pages tell us how to set the following variables:
"spgroup, spgaxor, spgorig, brvltt"
In some cases, you might also want to try with "brvltt -1" as well...
   http://www.abinit.org/Infos_v4.6/vargeo.html#brvltt

Hope it helps...

Good luck,
Masayoshi

P.S.
In passing, most examples should be found in Tutorial/Test_*.
Thanks to T. Deutsch, the following page is also available:
"list of automatic tests that use each input variable"
   http://www.abinit.org/package/?text=../Infos/varfileindex

one more thing:
- Tips to use ABINIT : How to prepare input data for my crystal ?
   http://www.abinit.org/about/?text=../Infos/FAQ#crystal_data

On 2005/09/06, at 14:42, sederenzo@lbl.gov wrote:

> I would like to use ABINIT with information from the Inorganic Crystal 
> Structure Database (a, b, c, alpha, beta, gamma, space group, 
> irriducable atom coordinates). I understand from the ABINIT input 
> variable description that the "SYMMETRIZER" can convert this 
> information into the primative translational unit cell that ABINIT 
> needs, but I have been unable to find any instructions or examples in 
> FAQ, the tutorials, the search function, or the user ML.
>
> I gather that input variables natrd, spgroup, natom, brvltt and xred 
> are important but have not been able to find a successful combination 
> by trial and error.
>
> Thanks
>
> Stephen Derenzo