[Pw_forum] Does QE generate random structures?
akohlmey at gmail.com
Wed May 20 09:29:55 CEST 2015
On May 20, 2015 12:52 AM, "reza vatan" <rezavatan64 at gmail.com> wrote:
> Dear QE users,
> I want to create a thin amorphous Si layer on the top of a crystalline
silicon terminated with (100) plane. Does any one knows if QE has that
ability. If no, is there any free software for generating those amorphous
Have you looked through the published literature and checked what others
have done for this?
I would probably try to use a classical MD code that supports a potential
like tersoff create just a thicker structure and then melt the top layer
while keeping the rest immobile. Then transfer this geometry to qe and
continue equilibration there. Relaxing a random structure in QE will likely
require _much_ more computational effort.
> Any comment and suggestion would be highly appreciated.
> Pw_forum mailing list
> Pw_forum at pwscf.org
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users