use Cryscon software.
best wishes
From: GHOSH Suddhasattwa
To: 'A Mailing list for WIEN2k users'
Sent: Thursday, 6 February 2014 11:59 AM
Subject: Re: [Wien] showing rhombohedral in hexagonal symmetry
Please use Bilbao
crystallographic serve
I want to make a struct file for a rhombohedral compound but with
hexagonal symmetry. How can i do that?
the positions in rhomboherdral are (0 0 0) (2/9 2/9 2/9) (7/9 7/9 7/9)
with 166-R3m
the equivalent positions by using rhom2hex are (0 0 0) (0 0 0.22) (0 0
0.77) with H space group, with this
Dear Prof. Stefaan Cottenier
I want to make a struct file for a rhombohedral compound but with hexagonal
symmetry. How can i do that?
the positions in rhomboherdral are (0 0 0) (2/9 2/9 2/9) (7/9 7/9 7/9) with
166-R3m
the equivalent positions by using rhom2hex are (0 0 0) (0 0 0.22) (0 0 0.77)
w
but i could not determine the positions in hexagonal axes
You don't need to. wien2k uses the somewhat illogical convention that
the lattice parameters should be the hexagonal ones, while the atomic
positions must be the rhombohedral ones.
For converting the lattice parameters, you can use
@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
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
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