[ase-users] oxygen terminated la2o3 surface

[Punit Kumar]

Thank you Ask Hjorth for your reply. Now I am able to make oxygen
terminated surface.

With Regards
Punit

On 06-Jan-2018 5:25 pm, "Ask Hjorth Larsen" <asklarsen at gmail.com> wrote:

> Hi,
>
> 2018-01-06 8:15 GMT+01:00 Punit Kumar via ase-users
> <ase-users at listserv.fysik.dtu.dk>:
> > Hello ase users
> > I am trying to build an oxygen terminated surface of la2o3. For this I
> have
> > to remove  La atoms from the top surface. The code which I am using for
> this
> > is
> >
> > from ase.spacegroup import *
> > from ase.build import *
> > from ase.visualize import *
> > from ase.io import *
> >
> >>>> la2o3_bulk = read('AMCSD_data_la2o3.cif')
> >>>> la2o3_surface0001 = surface(la2o3_bulk, (0,0,1), 3, vacuum=10)
> >>>> extra_atoms = []
> >>>> for atom in la2o3_surface0001:
> >              if atom.symbol == 'La':
> >                 extra_atoms.append(atom.index)
> >>>> del la2o3_surface0001[extra_atoms]
>
> Visualize the surface (e.g. using ase.visualize.view), identify the
> indices of those specific atoms you need to delete, and then delete
> those indices.
>
> (I take it that the previous question was resolved.)
>
> Best regards
> Ask
>
>
> >
> > The problem I am facing is that when I run this code all La atoms get
> > removed. But I want to remove only La atoms from the top surface. Also I
> > want to know why all atoms in my 'la2o3_surface0001' showing tag = 0
> whereas
> > when we build a surface using hcp0001 function or fcc111 function etc.
> atoms
> > in each layer have a different tag?
> > Can any one help me in this problem? Any help is highly appreciated. I
> have
> > attached my cif file also.
> >
> > With Regards
> > Punit
> > IIT Bombay
> >
> >
> > _______________________________________________
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> > ase-users at listserv.fysik.dtu.dk
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>
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