[DFTB-Plus-User] questions on setting up a dftb calculation of carbon nanotube

[Bálint Aradi]

Dear John,

> I am new to dftb+. I am trying to perform the DOS calculations of
> different kinds of carbon nanotubes. How do I define the periodic
> boundary condition in the direction of the tube axis? Could someone
> teach me how this is done in dftb+? Thanks !

Have a look in the autotest, the examples 10-0Ctube and 10-10Ctube in
the non-scc folder could serve as a starting point.

  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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