[Wien] showing rhombohedral in hexagonal symmetry

[swati chaudhury]

use Cryscon software.

best wishes


________________________________
 From: GHOSH Suddhasattwa <ssghosh at igcar.gov.in>
To: 'A Mailing list for WIEN2k users' <wien at zeus.theochem.tuwien.ac.at> 
Sent: Thursday, 6 February 2014 11:59 AM
Subject: Re: [Wien] showing rhombohedral in hexagonal symmetry
 


 
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?
 
 
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