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[Matthieu Verstraete <mjv500@york.ac.uk>]

I'm not sure, the rprim look ok, but you have to check with the space 
group. Angles, etc are also output by abinit, you can check those, and I 
don't know if the xred are supposed to be highly symmetrical (0.25 or if 
there value is correct)...

good luck!

Matthieu

On Sun, 25 Mar 2007, Dr. Aldo wrote:

> Dear Matthieu,
>
> thanks for your kind reply. I did your suggested changes and the
> system is still changing the symmetry.. this is quite surprising....
>
> Now my input includes
>
> acell    3*7.9899636324E+00
>
> rprim    5.7005417584E-01  0.0000000000E+00  8.2160710438E-01
>        -2.8502708792E-01  4.9368140048E-01  8.2160710438E-01
>        -2.8502708792E-01 -4.9368140048E-01  8.2160710438E-01
>
> xred    3*2.4055724610E-01
>       3*-2.4055724610E-01
>
> Is there any other relation that the a(i,j) should follow?..
>
> Just to give you an example, I did the zero pressure calculation
> and the symmetry is fine and the parameters for that case are
>
> xred 2.3464570938E-01  2.3464570938E-01  2.3464570938E-01
>    -2.3464570938E-01 -2.3464570938E-01 -2.3464570938E-01
> acell 8.3880824458E+00  8.3880824458E+00  8.3880824458E+00
> rprim 5.5906349543E-01  0.0000000000E+00  8.2912484469E-01
>      -2.7953174771E-01  4.8416318937E-01  8.2912484469E-01
>      -2.7953174771E-01 -4.8416318937E-01  8.2912484469E-01
>
>
> Sorry that I am emailing you to yoru account.. I hope it is Ok.
>
> Best regards and thanks in advance
>
> -aldo.

--
================================================================
Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14