Hi,
While building input files for quantum espresso, certain atoms are
duplicated in avogadro.
Can anyone suggest how to deal with the problem within avogadro?
It's terrible to do a trial and error to remove certain edge atoms to get
the structure correct.
Any suggestions in this regard will be very helpful...
Thanks
Rupa
On Fri, Mar 1, 2013 at 11:01 AM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> > 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?
>
> In many cases, people are building a slab, but they wish to do a 2D
> calculation. Thus, the x/y (or A, B) axes are preserved with a unit cell,
> but the z-axis is padded.
>
> If you wish to remove the unit cell:
>
> Crystallography -> Remove Unit Cell
>
> Hope that helps,
> -Geoff
>
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