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

[Bálint Aradi]

> 
> 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
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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