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

[Laurence Marks]

I suspect that if you look carefully your P4/mmm cells are (a+b)/2,
(a-b)/2, c wrt to the Fm-3m cell. The parameters are then 1/sqrt(2),
1/sqrt(2), 1; nothing to worry about. Use a visualization program.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Feb 25, 2020, 07:26 Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

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