[Wien] Re: about the question of symmetry in antiferromagnetic CoO

[Steven Homolya]

DX,

I looked at your struct files, and it seems that you have a nice little 
body-centred tetragonal unit cell with two inequivalent atoms. The 64 atom 
struct file is just plain silly, unless you want to replace one of the atoms 
with a defect/vacancy. The monoclinic structure is also unnecessary, since 
you obviously have tetragonal symmetry there.

To get a proper struct file just put the 2 (4) atoms where they are supposed 
to go in a tetragonal lattice, using w2web with the correct spacegroup (or 
using a hand-made struct file).

S

PS. I did not check your struct files with wien2k. Note that you need high 
numerical precision in your struct file for symmetry/sgroup to work.

On Thu, 4 Mar 2004 10:11 pm, you wrote:
> Dear Steve,
>
> Thanks a lot for your interest!
>
>
>
> I attached the input file in the email this time. Actually, I tried the
> instructions on FAQ and it also does now work. (^v^)
>
>
>
> Any way, you can check the structure for the paper of PRB64, 052102(2001),
> PR. 110, page 1333(1958) together with the structure files I attached.
> Thanks a lot for that!!!
>
>
>
> Have a nice day!!!
>
> Sincere
>
> Xinzheng

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637