The ABINIT Users Mailing List ( CLOSED )

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

Dear all,

please let me correct one typo (URL copy error) ... (*)

Sorry for this,
Masayoshi

On 2005/09/06, at 15:12, Masayoshi Mikami wrote:

> 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
       http://www.abinit.org/Infos_v4.6/spgrdescription.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