The ABINIT Users Mailing List ( CLOSED )

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

Dear ABINIT users,

Does anybody know how to find the primitive unit cell of the single crystal? 
This means I need to find the primitive unit cell in order to reduce the 
demand of the calculation. 

Of course, we can perform the calculation using the conventional unit cell 
through the parameter, chkprim = 0 and judge the primitive unit cell of the 
simple crystal. For example, we can find one for Si - single crystal (diamond 
structure) as Tutorial t3x.in. However, it is a little difficult to find one 
of the complex crystal. Can I do it in ABINIT? And then, how can I do it in 
ABINIT?

Best regards,

Yu.
-- 
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
homepage: http://www.ghi.rwth-aachen.de/www/