The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Tanaka Yoshikazu,

The data that you gave seem alright ... And moreover if the
run goes up to the evaluation of forces, then ABINIT did check
that your coordinates corresponds indeed to spgroup 194 .

Now, without knowing the material that you want to study,
and its crystallographic structure, it is impossible to assess
whether these data corresponds to the material that you want
to study and its crystallographic structure !

Xavier


On 03 Feb 2006, at 12:11, ytanaka@postman.riken.jp wrote:

> Dear Abinit users,
>
> I am learning how to use abinit, and looking
> for an example of hexagonal system in Tutorial, but I could not
> find.  So, I would like to ask if I am right or not.
>
> When the lattice constant a= 6.24, and c=5.1, then is the
> following definition okay?  I doubt this, because a calculation of
> the total enegy gives unusual forces among atoms 3,4,5 and 8,9,10.
>
> #Definition of the unit cell
> acell 6.24 6.24 5.1 angstrom
> angdeg 90 90 120
> spgroup 194
> #rprim  1.0  0.0  0.0
> #       0.0  1.0  0.0
> #       0.0  0.0  1.0
> #Definition of the atoms
> natom 10
> typat 1 2 3 3 3 1 2 3 3 3
> xred
>    2/3  1/3 1/4
>    0.0  0.0  0.0
>    0.1656 0.3312 0.25
>    0.6688 0.8344 0.25
>    0.1656 0.8344 0.25
>    1/3  2/3 3/4
>    0.0  0.0  1/2
>    0.8344 0.6688 0.75
>    0.3312 0.1656 0.75
>    0.8344 0.1656 0.75
>
> --
> Tanaka Yoshikazu, SPring-8/RIKEN
> Mikazuki, Sayo, Hyogo 679-5148,
> Portable Phone +81-7915-8-0802-0-3347,
> Fax            +81-7915-8-2923
> email          ytanaka@postman.riken.jp