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
Corrosion in 4D
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" <> wrote:

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