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

[Seongjae Cho]

Dear Lyudmila, 

Thank you for your e-mail with kind explanation. Sorry for having forgotten to answer earlier but it seems that 
the task is going well now on the belief that the first guess on simulation direction is right by your supporting advice
, and with the tips you provided. We made a large supercell first and then put one of two atoms forcefully and manually, 
which looks a possible solution for now. So far so good. :-) I'll keep the number of parameters in mind so that 
they are not making too heavy loads on the simulation computer. Thank you so much and good luck with your works! 

- Sincerely, Seongjae. 


----- Original Message -----
From: Lyudmila Dobysheva <lyuka17 at mail.ru>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Date: Thu, 13 Aug 2015 18:09:04 +0900 (GMT)
subject: Re: [Wien] Control of very small fraction of atoms in alloy

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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