[Wien] Space group clarification

puday at iitk.ac.in puday at iitk.ac.in
Mon Jan 9 19:55:25 CET 2012


Dear wien2k user

I am using WIEN2k101. I'm interested in structural properties of a compound
which has the hexagonal structure with space group 166 (R-3m).
I make the case.struct using w2web web server. When I choose the space
group as 166(R-3m), it automatically takes the rhombohedral axes. But it
needed the hexagonal axes for the same space group.

How can I choose the hexagonal exes for this?


Regards,
Uday Bhanu Paramanik
Dept.of Physics
IIT Kanpur
India


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