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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Just to be sure, since you don't include the actual position you've
given to abinit:
Sometimes one confuses the primitive cell and, for instance, the cubic
cell. For instance in simple bcc on can input
rprim 1 0 0 0 1 0 0 0 1
xred 3*0 3*0.5
or
rprim -.5 .5 .5 .5 -.5 .5 .5 .5 -.5
xred 3*0
Could it be the problem you have?

regards

PMA


On 6/8/06, v.sokhan@imperial.ac.uk <v.sokhan@imperial.ac.uk> wrote:
> Sorry, forgot to add: symmetry in this case if defined in the subroutine 
> symlist_bcc.F90 (in the 02geometry folder of the 5.1.3 distribution). The 
> actual check is done by calculating the square of distance between two 
> vectors, n_axes (calculated from the system) and n_axest ('probe' vector). 
> For space group #217 the n_axes should be
>   0 12  0  0  0  0  1  1  3 16
>   0  0  0  0  0  0 12  0  0  3
>   0  0  0  0  0  0  0  0  0  0  0
> (according to symlist_bcc.F90 in 02geometry folder)
>
> Now, without rprim (commented out) abinit gives
> n_axes:
>   0  6  0  0  0  0  0  1  3  8
>   0  0  0  0  6  0  0  0  0  0
>   0  0  0  0  0  0  0  0  0  0  0
> which gives P-43m, as printed.
>
> with rprim included
> n_axes:
>   0  0  0  0  0  0  1  1  0  4
>   0  0  0  0  5  1  0  0  0  0
>   0  0  0  0  0  0  0  0  0  0  0
> which does not correspond to any known group, of course.
> Cheers,
>
> Vlad


--
Pierre-Matthieu Anglade