The ABINIT Users Mailing List ( CLOSED )

[Chol-Jun Yu <yucj@ghi.rwth-aachen.de>]

Dear PMA,

> 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
this means the translation vector will be R1=(10, 0, 5), R2=(0, 10, 5), 
R3=(0,0,7), but I think the vectors should be as follows; R1=(10, 0, 0), 
R2=(0, 10, 0), R3=(5, 5, 7), which will make the body-centered tetragonal 
primitive unit cell.

My question is how I can creat the R3 vector by the use of rprim and acell.

With best regards,

Yu Chol Jun
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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
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