[Pw_forum] Xcysden cann't give all atoms in theconventional cell.

[Tone Kokalj]

On Tue, 2008-06-10 at 00:27 +0800, zhaohscas wrote:
> >If you have find a structure that xcrysden fails to generate proper
> >convetional-cell build structure, I woule appriciate if you send me the
> >associated file, so that I can investigate.

Thanks for your file and picture. 

It is not that the structure is wrongly generated, but due to some
round-off error, there is indeed one missing atom in the "nicely cut
unit cell" display mode. However if you display 1x2x1 cells you will see
that atom (see attached picture). 

Actually, the "missing" atom is the periodic replica in the 2nd cell
(but is on the border plane of the 1st). I admit this is annoying.

One more thing concerning the visualization of so-called "nicely cut
unit cell". Consider for example a plain fcc structure. There are
4-atoms in the conventional unit cell, however the "nicely cut unit
cell" mode displays 9 atoms, but 5 of them are periodic replicas ...


Regards, Tone

-- 
Tone Kokalj <tone.kokalj at ijs.si>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel:
+386-1-477-3523 // fax:+386-1-477-3822)
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