[DFTB-Plus-User] Setting non-periodic boundaries using a vacuum region

[Pasan Henadeera]

Dear Bálint and Ben,

Thank you both for the extremely helpful information. I appreciate the
assistance.

Thank you

On Thu, 6 Jan 2022 at 02:13, Benjamin Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> You can of course set the twist angle for the helix to be 0, in which case
> this geometry will be a 1D wire.
>
> However, SCC and also a number of other code features are not currently
> available for this boundary condition.
>
> Regards
>
> Ben
>
>        Dr. B. Hourahine, SUPA, Department of Physics,
>      University of Strathclyde, John Anderson Building,
>              107 Rottenrow, Glasgow G4 0NG, UK.
>      +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
> 2013/4 THE Awards Entrepreneurial University of the Year
>        2012/13 THE Awards UK University of the Year
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> ------------------------------
> *From:* DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>
> on behalf of Bálint Aradi <aradi at uni-bremen.de>
> *Sent:* 05 January 2022 19:30
> *To:* dftb-plus-user at mailman.zfn.uni-bremen.de <
> dftb-plus-user at mailman.zfn.uni-bremen.de>
> *Subject:* Re: [DFTB-Plus-User] Setting non-periodic boundaries using a
> vacuum region
>
> CAUTION: This email originated outside the University. Check before
> clicking links or attachments.
>
> >
> > 1. For the case of a single nanowire, would the `H` boundary condition
> > be suitable? What is meant by helical cells?
>
> Helical is usually applicable, if your system must be translated and
> rotated, when going from one unit cell to the others. Nanowires in
> general have a simple translational symmetry. You would rather have to
> choose 3D periodicity with vacuum in the non-periodic directions. (The
> same holds for a 2D systems.) You can take arbitrary amount of vacuum,
> in DFTB it is for free. (Take 50 or 100 Angstrom).
>
> Best regards,
>
> Bálint
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
>
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-- 
Best regards
Pasan Henadeera
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