The ABINIT Users Mailing List ( CLOSED )

["Chaitanya Krishna" <icymist@gmail.com>]

Hi all,

I guess I need to apologize first. I actually do not use abinit for my
daily work. So I don't think I can try the suggestion any time soon.

What I had in mind was not to just use it for abinit, but for
calculation with any electronic structure program so that I can define
all the atoms in the primitive cell.

Risking being repetitive, taking the simple case of NaCl, given the
crystal structure information (lattice parameters, space group,
inequivalent positions) my output for the primitive cell should be
something like below,

Fm-3m NaCl
 0.0    2.82    2.82
 2.82    0.0    2.82
 2.82    2.82    0.0
   1   1
Direct Coordinates
  0.0  0.0  0.0
  0.5  0.5  0.5

In my previous, the space group is Fd-3m (No. 227). I think it was
misunderstood as Fd-3.

Regards,
Chaitanya.


On Tue, Sep 16, 2008 at 10:59 AM, Anglade Pierre-Matthieu
<anglade@gmail.com> wrote:
> Hi,
>
> I guess in this case the best is to use abinit spgroup input variable
> Fd-3 is group number 203 (see
> http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-table?from=getwp ).
> I think that if you do that, you just need to specify the reduce
> coordinate of the inequivalent atoms you have sent to the forum.
> However I'm not quite sure vbecause I have never tried. Could you tell
> us if it work ?
>
> regards
>
> PMA