[Wien] Query regarding space group of a 2*2*2 supercell

[Abhijeet Jaysingrao Kale (P18PH001)]

Dear Prof. Blaha,

Thanks for the reply. I still have some doubts. I have Ba2ZnWO6 and
Ba2CdWO6 systems and both have Fm-3m space group. I want to replace Zn by
Cd in 25%, 50 % and 75% manner. So, total I will have five systems:-
(1) Ba2ZnWO6
(2) Ba2Zn0.25Cd0.75WO6
(3) Ba2Zn0.50Cd0.50WO6
(4) Ba2Zn0.25Cd0.75WO6
(5) Ba2CdWO6

So, I created a 2x2x2 supercell and initialized the calculation. The
systems 2 and 4 converted into pm-3m that looked okay as I could compare
the lattice parameters and decide if the generated systems are okay by
ensuring the lattice parameter of doped systems (i.e. 2,3 &4) lie between
lattice parameters of 1 and 5. However, system 3 converts into P4/mmm
(tetragonal). In this case, we can't compare the lattice parameters of
system 3 with 1 & 5 and ensure the structure. How should I overcome this
and proceed for further calculations?

Thanks.
Regards,
Abhijeet.

On Mon, Feb 24, 2020 at 11:29 PM Abhijeet Jaysingrao Kale (P18PH001) <
kale.2 at iitj.ac.in> wrote:

> Dear WIEN2k Users,
>
> I am Abhijeet from IIT Jodhpur, India, using the WIEN2k_17.1 version.
> Currently, I am studying A2BB'X6 material. For the same, it is required to
> generate a 2*2*2 supercell. I want to substitute the B atom in A2BB'X6 by
> C. The desired doping percentage are 25% C, 50%C and 75%C.
>
> For 25%C and 75%C, the space group of generated supercell changed
> to pm-3m from fm-3m of a pristine unit cell of  A2BB'X6 . However, with
> 50%C in A2BB'X6 material (i.e A2B50%B'50%X6 ) case, the generated supercell
> exists in a very different space group of P4/mmm (tetragonal). I would like
> to know if both the changes i.e. "fm-3m to pm3m" and  "fm-3m to P4/mmm" are
> okay to move on with. If not, then please suggest how to deal with it.
>
> Thanks.
>
> regards,
> Abhijeet
>
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