[Wien] Control of very small fraction of atoms in alloy

[Lyudmila Dobysheva]

13.08.2015 06:46, Seongjae Cho пишет:
> So, a simple idea that struck me was it would be really good if there
> might be a way to put extrinsic atoms one by one
> into that already made supper cell having 100 or so basis atoms.

Yes, this is a right way. With large supercells you should check, with a 
higher attention, a convergence of the calculation over calculational 
parameters (Rkmax, N k-points), over the values you want to study. 
Making calc parameters higher increases calculational time, so you 
should find a compromise between accuracy and the time.
Best way is, first, to make a calcuation with lower parameters, then to 
increase them, and so forth.
The accuracy, that you need to chose, depends strongly on your task.
There is a huge set of papers made under WIEN2k
http://www.wien2k.at/papers/index.html
You can find there studies that may be compared with your task.

Best wishes
   Lyudmila Dobysheva
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