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

Ismael Ortiz Verano isortiz at udca.edu.co
Thu Mar 31 17:08:24 CEST 2016


Thank you Gabriele, I'll try it!!


*Ismael Ortiz Verano*
Docente de Química
Facultad de Ciencias
Universidad de Ciencias Aplicadas y Ambientales
sites.google.com/site/cytudca

2016-03-31 9:06 GMT-05:00 Gabriele Penazzi <penazzi at uni-bremen.de>:

> 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/
> http://sites.google.com/site/gabrielepenazzi/
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