[Pw_forum] periodic boundary condition

[Lex Kemper]

Hi Mohaddeseh,

As far as I know what you're asking for is not possible. The best you
can do if place the single atom in a large box, taking care to make sure
that (a) the box is large enough and (b) your energy cutoff is large
enough. Also, take care with the Si's spin state.

Cheers,

Lex Kemper
University of Florida

mohaddeseh abbasnejad wrote:
> Dear all,
>  
> I want to calculate the total energy of Si atom using CASINO without
> imposing periodic boundary conditions.
> At the first step, I should prepare a file containing wavefunction's
> cofficients by QE code.
> I know that for calculating the total energy of an atom, I have to use
> supercell, which it also imposes periodic boundary conditions.
> Would you please guide me how I should prepare the input file for QE
> such that it doesn't have any periodic boundary condition?
> Thanks in advance.
>  
> Yours,
> Mohaddeseh
> 
>  
> 
> -- 
> ---------------------------------------------------------
> 
> Mohaddeseh Abbasnejad,
> Room No. 323, Department of Physics,
> University of Tehran, North Karegar Ave.,
> Tehran, P.O. Box: 14395-547- IRAN
> Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
> Cellphone: +989177317514
> E-Mail:     m.abbasnejad at gmail.com <mailto:m.abbasnejad at gmail.com>
> Website:  http://physics.ut.ac.ir <http://physics.ut.ac.ir/>
> 
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