[Pw_forum] bent system

[Anna Maria Ferrari]

i'm not sure what you need but
there are codes, no plane waves, (CRYSTAL, GAUSSIAN)  that can deal with 
one-dimensional
periodic system with supercell
(new need of course a translationally  invariant unit to be selected)




anna ferrari

----- Original Message ----- 
From: "Charles Chen" <polynmr at physics.unc.edu>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Thursday, September 18, 2008 8:48 PM
Subject: Re: [Pw_forum] bent system


> 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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