[Pw_forum] calculation which will result in the change of the supercell symmetry

[Ngoc Linh Nguyen]

mohnish pandey wrote:
> Dear PWSCF users,
> I am doing relaxed calculation for gold nanofilm. I am trying to get 
> the result of an experimental paper computationally. The calculation 
> is for (001) surface. The reference is
>
>
>     " Phys. Rev. Lett. 82, 751–754 , Thickness Induced Structural
>     Phase Transition of Gold Nanofilm"
>
> But I am not getting any surface transition from (001) to (111) .
You can not, for sure, obtain a phase transition from the surface (001) 
to (111) just by relaxing (001) surface. Because the relax calculation 
results the optimal geometry at certain conditions.

However, you can do something in similar to experiment by considering 
the different structural phases that corresponding to different 
thickness gold nanofilms, in your case. With these structural phases, 
you can relax models to obtain the optimal geometry under certain 
conditions, and then you can have a full picture of phase diagram at 
different conditions.

General ideals can be referred in some papers relating to pressure 
induced phase transition of Prof. Scandolo, ICTP.

http://users.ictp.it/~scandolo/publications.htm

Good luck

Linh

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