[Wien] Confusion regarding supercell calculation

[Peter Blaha]

No, at least not if your parent structure is a cubic perovskite.
You should consider the different symmetries when you place your 
dopands. You should catch and compare eg:

Put two C atoms  "as close as possible"; "as far as possible" or the 
intermediate case.

Find out the 3 possible different settings. All the rest is of course 
redundant.

Am 11.09.2021 um 16:59 schrieb Anupriya Nyayban:
> Dear experts and users,
> 
> I am working on a ABX3 type of structure. There are 8 independant B 
> atoms in 2*2*2 supercell and I want to dope B with C to get 
> AB0.75C0.25X3. I have replaced first 2 independant B atoms with C among 
> all 28 possibilities. Is it neceessary to check all the possibilities 
> and find out the optimized one?
> Kindly help me to solve it!
> 
> Thank you in advance!!
> -- 
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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