> 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
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 v
> 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, bu
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.
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:
* Under Crystallography -> Settings -> Coordinate Preservation -> Preserve
Cartesian …
* Change the "C" parameter as you wish.
* Done.
Hope tha
Hi,
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 angs
