[xcrysden] Quasi-atom?

[Tone Kokalj]

On Thu, 2009-04-16 at 12:04 +0200, Максим Попов wrote:
> Hi all,
> 
> using Xcrysden to look at Wien2K struct of bcc-Fe (111) slab (10
> layers)
> I faced with a problem (it appears if apply unit repetition along
> Y-axis):
> 
> Number of Atoms:  36
> Number of Frames: 20
> natoms: 36 , ndel: 0
> Filtered number of atoms: 36
> WARNING: Bond angle (nan degrees) between atom 6 and atom 37 is very
> small !!!Estimated number of bonds = 226

And what is the problem?

In you are troubled with this warning: such warnings can be easily
ignored. 

However if you are troubled with 37th atom, then note that while the
number of atoms in the unit cell is 36, xcrysden may plot more than 36
atoms even if you display a single unit cell, because of the periodic
image atoms at the right side of the cell. 

For example, imagine a plain primitive cell: there is one atom/cell, yet
xcrysden will plot 8 atoms for nicer display, 7 of them being the
periodic images "on the right corners" of the cell.

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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