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<div class="moz-cite-prefix">In StructGen, if you select space group
R with<br>
<br>
a=5.572783 b=5.572783 c=27.300952 (in bohr)<br>
alpha=90 beta=90 gamma=120<br>
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)<br>
<br>
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<br>
<br>
a=5.572783 b=5.572783 c=27.300952 (in bohr)<br>
alpha=90 beta=90 gamma=120<br>
Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25)<br>
<br>
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
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09765.html">https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09765.html</a>
).
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.<br>
<br>
On 11/29/2014 7:21 AM, Abed Reg wrote:<br>
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cite="mid:CAAD-0TkpGLthhSLyuMq38QMbmNxPQB3SywjJFv7jGe6wsFedbA@mail.gmail.com"
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<div>Thank you Dr pieper and Mr gavin for your
replies<br>
<br>
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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.<br>
<br>
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I tested the two structures and i found the same
results.<br>
<br>
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Structure 1: 166 R-3m<br>
<br>
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a=5.572783 b=5.72783 c=27.300952<br>
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alpha= 90 beta=90 gama=90<br>
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Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25)<br>
<br>
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Structure 2: R<br>
<br>
a=5.572783 b=5.72783 c=27.300952<br>
alpha= 90 beta=90 gama=120<br>
Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25)<br>
<br>
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<div>The question is: are the two structures
equivalent?<br>
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<div>-- <br>
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<div><font><span
style="color:rgb(0,0,255)">Mr:
A.Reggad</span>
<br>
<br>
<span
style="background-color:rgb(238,238,238)"><span
style="color:blue">Laboratoire de Génie Physique</span></span><br>
</font></div>
<font><span
style="color:rgb(0,0,255)">Université
Ibn Khaldoun -
Tiaret</span><br>
</font></div>
<div><font><span
style="font-family:monospace"><span
style="color:rgb(0,0,255)">Algerie</span></span></font><br>
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