[Wien] Confusion regarding supercell calculation

Anupriya Nyayban mamaniphy at gmail.com
Wed Jun 23 15:57:49 CEST 2021


Dear Prof. Tran.,

I have visualized both the "ABX3_super.struct" and "AB0.5C0.5X3.struct"
file with Vesta but I could not find whether it is okay or not. But I find
the lattice parameters for 2*2*2 ABX3 supercell and AB0.5C0.5X3 are (39.83,
18.50, 67.33), and (67.33, 19.91, 9.25) respectively. These much changes of
lattice parameter make me think twice.


-- 
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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