[Pw_forum] bent system

[Charles Chen]

lan haiping wrote:
>
> Hi,  for periodic boudary code, the only possible way is to
> build a large enough cell . It means that you can simulate
> something  'periodic ' bent systems.
>
> By the way, BigDFT in abinit community  can handle
> with free boundary systems. 
I think the problem is not just free boundary, it is how many atoms the 
code can deal with.

Charles
>
> On Fri, Sep 19, 2008 at 12:37 AM, ali kazempoor 
> <kazempoor2000 at yahoo.com <mailto:kazempoor2000 at yahoo.com>> wrote:
>
>     Dear all
>      Is there (in dft codes like espresso) any method like supercell
>     method to simulate bent system like nanobelt(bent one dimensional
>     system)?
>     or it must be  used from  non-periodic condition (open boundary
>     condition)?
>     thanks
>     Ali kazempour,Isfahan university of technology,Isfahan, Iran 
>
>
>
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>
> -- 
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping at gmail.com <mailto:lanhaiping at gmail.com>, hplan at pku.edu.cn 
> <mailto:hplan at pku.edu.cn>
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