[Wien] Confusion regarding supercell calculation

Anupriya Nyayban mamaniphy at gmail.com
Thu Jun 24 08:51:15 CEST 2021


Dear Prof. Marks,

Thank you for the suggestion!! It's a halide system. I have observed that
BVS values of atoms in the optimized ABX3 and AB0.5C0.5X3 systems and found
them to be almost the same. I just querulous about the range of the
"reasonable tolerance" for BVS values.

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