[ase-users] oxygen terminated la2o3 surface
Punit Kumar
ip.punit.2016 at gmail.com
Sat Jan 6 08:15:28 CET 2018
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]
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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