[Pw_forum] Relaxation of impurity in bulk materials

[Sanda Botis]

Hi,

Why not do a complete relaxation (no atoms fixed) and compare it with
a partial relaxation (allow to relax only several atoms around your
defect). Assuming that you have some experimental data to compare
with, you will find out which calculation is better suited for
describing a particular type of defect.
I hope that helps.

Cheers,
Sanda


On Thu, Jun 9, 2011 at 2:23 PM, Izaak Williamson <izaakw89 at yahoo.com> wrote:
> Hello everyone,
>
> I am trying to study impurities in SiC bulk material. For this, I use a big
> unitcell of 2x2x2. I do not understand how to do a relaxation in this
> system, ie, which atoms should be kept fixed? I was thinking that the
> unitcell boundary atoms would automatically be kept fixed but that does not
> seem to be the case. Any help will be much appreciated.
>
> --
> Izaak Williamson
> Research Assistant
> Physics Department
> Boise State University
>
>
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