[Wien] The number of atoms in antiferromagnetic calculation

[Gavin Abo]

In StructGen, if you select space group R with

a=5.572783  b=5.572783  c=27.300952 (in bohr)
alpha=90  beta=90  gamma=120
Ni1 (0,0,0)  Ni2 (0.5,0.5,0.5)  O (0.25,0.25,0.25) O (0.75,0.75,0.75)

you should get a "WARNING: Mult not equal. PLEASE CHECK outpunn-file" 
when you run "x nn" in w2web.  However, if you click "Yes" when it asks 
you later if you want to "Use new struct-file?" from the nn program, 
then run "x sgroup" and click "Yes" to "Use struct-file generated by 
sgroup?", the program should give you a struct file with space group 166 
R-3m and

a=5.572783  b=5.572783  c=27.300952 (in bohr)
alpha=90  beta=90  gamma=120
Ni1 (0,0,0)  Ni2 (0.5,0.5,0.5)  O (0.25,0.25,0.25)

Thus, Wien2k reduces the above structure specified with space group R 
(first set of parameters) to that of space group 166_R-3m (the second 
set of parameters above, which should be equivalent to the struct file 
at 
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09765.html 
). If you compare these to the parameters in your email, you should see 
that your Structure 1 and Structure 2 are not equivalent as the gamma 
values are different and the second atomic position for O is missing for 
Structure 2.

On 11/29/2014 7:21 AM, Abed Reg wrote:
> Thank you Dr pieper and Mr gavin for your replies
>
> What i am doing is just a test of the antiferromagnetic calculation 
> because i am a beginner. For that i want to know if the calculation 
> lead to these results.
>
> I tested the two structures and i found the same results.
>
> Structure 1: 166 R-3m
>
> a=5.572783 b=5.72783  c=27.300952
> alpha= 90   beta=90 gama=90
> Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25)
>
> Structure 2: R
>
> a=5.572783 b=5.72783  c=27.300952
> alpha= 90   beta=90 gama=120
> Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25)
>
> The question is: are the two structures equivalent?
> -- 
> Mr: A.Reggad
>
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141129/a34fb90c/attachment.html>