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

[Gavin Abo]

Sounds fine to me, but keep in mind that if you change 1 inequivalent 
position in StructGen, it should also change all equivalent positions 
(seen in XCrySDen).  Say you have 1 inequivalent position that has 2 
equivalent positions.  So if you change the 1 inequivalent, would be 
changing 3 atoms instead of just 1.  So what you say would only work if 
you had 1 inequivalent position that has 0 equivalent positions.  It, 
however, should be possible to change the 2 equivalent positions into 
inequivalent positions using a special label in StructGen [ 
http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html ].

On 4/12/2018 10:06 AM, Ashwani Kumar wrote:
> 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