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

[Peter Blaha]

What about comparing the distances in the case.outputnn files.

On 2/25/20 11:38 AM, Abhijeet Jaysingrao Kale (P18PH001) wrote:
> 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 <mailto: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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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