[ase-users] oxygen terminated la2o3 surface

[Ask Hjorth Larsen]

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
>
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users