The ABINIT Users Mailing List ( CLOSED )

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

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
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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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