[Wien] Is there any effect on the calculation results for different substitution sites?

[Stefaan Cottenier]

>    Firstly, I construct a supercell(2*2*2) for CoSi.Then substitute one Si
atom with one Al atom.I want to konw whether the different substitution site
of Al atom has effect on the calculation results such as total energy,
DOS,and bandstructure.Anybody has experience about this issue? Thank you in
advance.

Do you mean whether it makes a difference whether you substitute a Co by Al
or a Si by Al? Yes, this makes a big difference, and all the properties you
mention will depend on the site you choose.

Stefaan