How to convert an xyz file to gzmat file
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> 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.
While I haven't tested it with the slab builder, there is a Quantum Espresso
input b
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:
On Thu, Mar 14, 2013 at 5:51 PM, Rupashree Shyama Ray
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 atom
