[Wien] Regarding the electronic properties of band gap of super cell

[Indranil mal]

Hello everyone We are trying to calculate electronic properties of super
cell structures for a specific doping percentages. Where the unit cell is
from zinc blend space group with four atoms each anion and cation total 8
atoms for and a doping concentration of 6.25%.  We have tried with two
different supper cell

1. Incorporated 2 impurity atom in p type 2x2x2 supper cell consist of 32
atoms each anion and cation and total 64 atoms. [(2*100/32)=6.25]

2. Incorporated 1 impurity atom in p type 1x2x2 supper cell consist of 16
atoms each anion and cation and total 32 atoms. [(1*100/16)=6.25]

For both the cases we have considered the same ec cc fc for convergence
and  same XC and mBJ potential and same numbers of k points. The structural
properties are more or less same for both the case.

However, the the electronic properties are not same for the cases. It will
be helpful if you kindly suggest us for corrections to get same result.

We have constrain in computation resources and that is why we want to
compute greater impurity percentage with smaller supper cell structures.


Thanking you
Indranil
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