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

[Peter Blaha]

It is clear that when you change the composition, the space group will 
change. Your results look plausble.

However: Please not that you are NOT simulationg a "doped" material but 
an ordered compound with some particular chemical formulae. Such an 
ordered arrangement is usually not observed in experiment (otherwise 
X-ray diffraction would find these other space groups).

Doping means "disorder". To simulate this, you need much larger 
supercells and have to distribute the atoms randomly (or at least test 
by total energies what is the best distribution).

Best regards

Am 24.02.2020 um 18:59 schrieb Abhijeet Jaysingrao Kale (P18PH001):
> 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
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------