[DFTB-Plus-User] Can I use only one translation vector in a DFTB calculation?

[Gabriele Penazzi]

Hi,

well DFTB does not support purely 1d or 2d periodic boundaries, same as
most of DFT codes. You would usually set the other 2 vectors large
enough such that there is no interaction between periodic images along
those directions.

Best,
Gabriele



On 03/31/2016 03:52 PM, Ismael Ortiz Verano wrote:
> Hello!
> 
> I want to calculate some properties of a polymer using DFTB+, but when I
> try to use the  "Periodic = Yes" keyword, the program looks for three
> translation vectors, while a polymer has only one TV. Any suggest?
> 
> Thanks!
> 
> 
> 
> *Ismael Ortiz Verano*
> Docente de Química
> Facultad de Ciencias
> Universidad de Ciencias Aplicadas y Ambientales
> sites.google.com/site/cytudca <http://sites.google.com/site/cytudca>
> 
> 
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-- 
--
Dr. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
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