[Wien] Change 1 atom in 2*2*2 hafnia supercell

[Ashwani Kumar]

Will it be fine to make supercell using supercell program and then call it
in wien2k user interface by StructGen where i can change the way i want it
(Rename 1 Hf atom ---> Ta, changed Z), save it and use it in further
calculation.

thanks,
A. Kumar

On Thu, Apr 12, 2018 at 8:09 PM, Ashwani Kumar <ashwani.ism at gmail.com>
wrote:

> Hi,
>     Created a Hafnia (HfO2) supercell of 2*2*2. I want to dope just one
> atom in the supercell. When i edit the super.struct file using vi editor ,
> 4 equivalent Hf atoms get replaced by Ta in supercell (viewed using
> xcrysden). Target Lattice type is P. I want to dope only one atom to
> supercell. How it can be done.
>
> Thought of using "structeditor" (got to know from wien2k manual), terminal
> returns "command not found".
>
> What is the significance of input for "optional shift of all atoms by same
> amount" during supercell formation. What will happen if it is kept 0
> (Zero). I also request you to share some articles (or their hyperlinks)  on
> importance of lattice type (P, F, B) for supercell.
>
> I am interested in finding out EFG at the dopant site.
>
> thanks,
> A. Kumar
>
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