[Pw_forum] atomic positions

[Eric Germaneau]

Hi Abolore,

First of all, monoclinic is not a symmetry but a crystal class.
Then, because of symmetry you may need only 3 oxygen to describe  the 
asymmetric unit.
Stefano is right, you'd better provide your input file.
Do you know what is the space group of your crystal?

                                             Eric.

On 03/03/2011 05:06 PM, Abolore Musari wrote:
> Dear QE Users,
> 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.
> Thanks for ur usual anf favourable support.
>
> Musari Abolore A
> Ph.D student
> Department of Physics.
> University Of Agriculture, Abeokuta
> Nigeria
>
>
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/ --- Mahatma Gandhi ---

Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

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