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
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