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

Dear Chol-Jun Yu
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)
If you input the transpose you'll probably get:
10*(1,0,1/2)
10*(0,1,1/2)
14*(0,0,1/2)
regards

PMA

On 4/30/07, Chol-Jun Yu <yucj@ghi.rwth-aachen.de> wrote:
> Dear ABINIT users,
>
> I am confusing about the rprim parameter. If I want to creat the
> body-center-tetragonal (bct) primitive unit cell, I will have to make the
> primitive lattice vectors R1=(a, 0, 0), R2=(0,a,0), R3=(0.5a, 0.5a, 0.5c). In
> order to do that, I can use the rprim as (1, 0, 0), (0, 1, 0), (0.5, 0.5,
> 0.5), where  acells are, for example, 10, 10, 14.  At this time  it is
> expected that R1=(10, 0, 0) R2=(0, 10, 0), R3=(5, 5, 7). However, the results
> are different from this expectation in R3 vector: R3=(7, 7, 7). What do I
> misunderstand?
>
> Best regards.
>
> Yu Chol Jun
> -----------------------------------------------------------------------------
> Computational Materials Engineering(CME)
> Center for Computational Engineering Science(CCES)
> Institute of Mineral Engineering(GHI), RWTH Aachen
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> e-mail: yucj@ghi.rwth-aachen.de
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--
Pierre-Matthieu Anglade