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Hi Abolore,<br>
<br>
First of all, monoclinic is not a symmetry but a crystal class.<br>
Then, because of symmetry you may need only 3 oxygen to describe
the asymmetric unit.<br>
Stefano is right, you'd better provide your input file.<br>
Do you know what is the space group of your crystal?<br>
<br>
Eric.<br>
<br>
On 03/03/2011 05:06 PM, Abolore Musari wrote:
<blockquote
cite="mid:AANLkTikDA4pihjamUHW9uySGdWD=jQvn2i-0OZVbz7L6@mail.gmail.com"
type="cite">Dear QE Users,<br>
Am presently working on a system which is CaTiSiO5, symmetrie is
monoclinic some of my input read nat=8 and the atomic coordinates
I saw is for Ca, Si, Ti, and O1 O2 O3 which am assuming oxygen
should be up to five (I mean we should still have for O4 and O5)
instead of just three as reflected in the chemical formula. What
can I do? Pls can any1 explain this to me. <br>
Thanks for ur usual anf favourable support.<br>
<br>
Musari Abolore A<br>
Ph.D student<br>
Department of Physics.<br>
University Of Agriculture, Abeokuta<br>
Nigeria<br>
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<br>
<a href="mailto:germaneau@gucas.ac.cn">Dr. Éric Germaneau</a><br>
<br>
College of Physical Sciences<br>
Graduate University of Chinese Academy of Sciences<br>
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