[Wien] showing rhombohedral in hexagonal symmetry

[GHOSH Suddhasattwa]

Please use Bilbao crystallographic server suite of programs for transforming
your structure to hexagonal setting. 

 

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of negin kamali
Sent: Thursday, February 06, 2014 11:50 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] showing rhombohedral in hexagonal symmetry

 

Dear Wien2K Users,

I want to run the sm-element in hexagonal symmetry. Sm-element is a
rhombohedral structure with 166(R-3m space group) and a=8.966A and
alpha=23.13 and the atomic position are (0 0 0) (2/9 2/9 2/9) (7/9 7/9 7/9).

I know, In WIEN2K, when we want to run rhombohedral structure, we must to
change the lattice constant to hexagonal which is in sm case a=b=3.621 and
c=26.25 A (aphlfa=beta=90 and gamma=120), but i could not determine the
positions in hexagonal axes.As you know in crystallography the R-3m space
group has two sub-state first r-axes an second h-axes.

So, i want to know;

First: how the number of atoms are changed in this conversion (from
rhombohedral to hexagonal symmetry)?  (it means, is it necessary to change
number of atom when i want to convert a rhombohedral symmetry to hexagonal)
Second: What are the atomic positions in h-axes?

 

 




-----
No virus found in this message.
Checked by AVG - www.avg.com
Version: 2014.0.4259 / Virus Database: 3684/7066 - Release Date: 02/05/14
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140206/9fe67088/attachment.htm>