[Wien] The number of atoms in antiferromagnetic calculation

[Abed Reg]

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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