[Wien] volume optimistion in doping

[Laurence Marks]

Yes, and no.

You should think about what you really have.

Do you have a compound where the lattice parameter is set by 10^N atoms of
bulk not the dopant. In this case it is incorrect to change the lattice
parameter, but you need a large enough supercell to adequately model the
local relaxations (strain fields).

Alternatively, do you have a true alloy where the overall dopant
concentration is high enough that the lattice parameter changes? In that
case you do have to optimize the volume of the alloy.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Sep 15, 2015 02:57, "Khoirom Kabita" <kabitakabita01 at gmail.com> wrote:

> Dear Sir,
>
> I generally perform volume optimization during calculation of
> materials. Does the same apply for doped materials also.
>
> yours faithfully,
> kabita
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