Re: [Avogadro-Discuss] building slab with avogadro

[Rupashree S. R. <shy...@gm...>]

I am trying to build 101 surface of anatase TiO2.
I used 1x1 layer of TiO2. I used the coordinates in quantum espresso input.
The structure looks clumsy.
I realized some edge oxygen atoms are duplicated.
Also learnt from discussions one need to remove deplicate atoms.




On Fri, Mar 15, 2013 at 6:50 AM, David Lonie <dav...@ki...>wrote:

> On Thu, Mar 14, 2013 at 5:51 PM, Rupashree Shyama Ray <
> shy...@gm...> wrote:
>
>> 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.
>>
>
> Can you describe what you mean more clearly? What steps are you taking to
> produce the structure? Which atoms are duplicated?
>
> Dave
>
>
> ------------------------------------------------------------------------------
> Everyone hates slow websites. So do we.
> Make your web apps faster with AppDynamics
> Download AppDynamics Lite for free today:
> http://p.sf.net/sfu/appdyn_d2d_mar
> _______________________________________________
> Avogadro-Discuss mailing list
> Avo...@li...
> https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
>
>