[Pw_forum] SURFACE RECONSTRUCTION USING RELAX CALCULATION

[Duy Le]

How about ibrav=0?
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Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Wed, Mar 10, 2010 at 4:59 AM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:
> 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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