[Pw_forum] atomic positions

[Abolore Musari]

Pls this is not sufficient for me what I really need is how they got the
following values for Si O atoms in their  x-position y-position z-position
O 3.0 14.8 1.2
O 7.2 6.8 1.0
O 2.0 6.0 4.7
O 6.5 14.0 4.8
O 4.0 11.2 7.9
O 9.0 3.2 8.0
O 3.9 4.8 9.1
O 8.6 12.8 9.1
O 3.2 1.2 5.5
O 7.8 9.3 5.5
O 2.0 10.0 2.0
O 6.5 2.0 2.0
Si 0.3 8.0 3.4
Si 5.0 0.0 3.4
Si 2.1 12.2 -0.0
Si 6.7 4.2 -0.0
Si 2.2 3.8 6.8
Si 7.0 11.8 6.8
Pls I would appreciate a more elaborate explanation.

Thanks

Abdul ganiy Musari
Dept Of Physics
University of Ibadan
Nigeria.
On Sat, Jan 1, 2011 at 11:34 AM, Duy Le <ttduyle at gmail.com> wrote:

> I believe that you can find detailed description here
> http://www.quantum-espresso.org/input-syntax/INPUT_PW.html
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Sat, Jan 1, 2011 at 4:26 AM, Abolore Musari <abmus007 at gmail.com> wrote:
> > Dear QE User,
> > I need help concerning the atomic positions to compute the band structure
> of
> > materials am working on. Pls take Sio2 in the examples file as an
> example.
> > pls i need u to explain in details how the atomic positions of the
> elements
> > of sio2 are gotten so that I can apply the same method to get mine. Pls
> I
> > really need a detailed explanation
> > Thanks and happy new year to all
> >
> > Abolore Abdulganiy
> > Dept of physics
> > University of ibadan, Nigeria
> >
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> >
> >
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