Thanks Geoff.
That really worked. I was wondering, why do I get the slab out of crystal
cell after building the slab?
Is there is way to come around with that?
Best
Rupashree
On Thu, Feb 28, 2013 at 4:38 PM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> Apologies for the slow reply. The slab method adds space along the
> Z-direction to facilitate molecular-surface interactions. If you wish to
> change this:et t
> * Under Crystallography -> Settings -> Coordinate Preservation -> Preserve
> Cartesian …
> * Change the "C" parameter as you wish.
> * Done.
>
> Hope that helps,
> -Geoff
>
> > I was trying to build a 2 layer slab of 101 surface of TiO2 anatase
> crystal with avogadro.
> > First I tried to make a supercell (111) from the unit cell of TiO2
> anatase. Then made the surface 101.
> > After I make the slab, the cell parameter "C" along Z-direction is
> unusually large close to 100 angstrom, even though I give a depth of 12
> angstrom.
>
>
>
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