[Pw_forum] SURFACE RECONSTRUCTION USING RELAX CALCULATION

[Ngoc Linh Nguyen]

mohnish pandey wrote:
>                    I want to get the results for surface 
> reconstructions computationally, but the problem is as we have specify 
> the "ibrav" i.e symmetry of the system the relax calculation only 
> optimizes the structure within the given symmetry.
Not exactly, the relax calculation plays a role to find out an optimal 
configuration from an initial configuration.
If you want to consider the surface reconstruction of given material, 
you should build a supercell in that the defect or adatom can be existed.

And how to form a supercell. Let see the previous archives of PW_forum

Good luck

Linh




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