[Wien] how to create oxygen vacancy in supercell

[Gavin Abo]

Never done it, but if what you are trying to do is similar to changing 
atoms or adding atoms [ 
http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html ], you 
should be able to remove atoms to create voids or vacancies of atoms in 
the structure [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01866.html 
].

You may want to see in the WIEN2k 18.2 usersguide 
[http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf] 
the "remove atom" seen on page 17 in "Figure 3.4: StructGen of w2web" 
and/or "rmatom" on page 219 in section "9.29 structeditor".

On 11/22/2018 2:20 AM, Ashwani Kumar wrote:
> hello everyone,
>       i constructed 2x2x2 BaTiO3 supercell and want to create oxygen
> vacancies. How it should be done.
>
> thanks,
> A. Kumar