The ABINIT Users Mailing List ( CLOSED )

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

Hi,

Sorry, I have answered too fast.
You must input something like
(1,0,0)
(0,1,0)
(a/2c,a/2c,1/2)

regards

PMA

On 4/30/07, Chol-Jun Yu <yucj@ghi.rwth-aachen.de> wrote:
> Dear PMA,
>
> thank you for your quick replying.
>
> > You should probably take the transpose of the matrix you have as input
> > for rprim indeed Abinit is doing the following:
> > 10*(1,0,0)
> > 10*(0,1,0)
> > 14*(1/2,1/2,1/2)
> I used rprim as 1 0 0 0 1 0 1/2 1/2 1/2.
>
> > If you input the transpose you'll probably get:
> > 10*(1,0,1/2)
> > 10*(0,1,1/2)
> > 14*(0,0,1/2)
> When I input rprim like 1 0 1/2 0 1 1/2 0 0 1/2, in GEO file the vectors are
> as follows: R1=(10, 0, 5), R2=(0, 10, 5), R3=(0,0,7). That is, results are
> failed.
>
> Best regards,
> --
> Yu Chol Jun
> -----------------------------------------------------------------------------
> Natural Science Center(NSC)
> Kim Il Sung University, Pyongyang, DPR Korea
>
> Computational Materials Engineering(CME)
> Center for Computational Engineering Science(CCES)
> Institute of Mineral Engineering(GHI), RWTH Aachen
> Mauerstrasse 5, D-52064 Aachen, Germany
> Tel: ++49 241 80 94969
> Fax: ++49 241 80 92271
> e-mail: yucj@ghi.rwth-aachen.de
> -----------------------------------------------------------------------------


--
Pierre-Matthieu Anglade