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

John Travers jtravers70 at yahoo.com
Wed Jul 22 02:05:17 CEST 2015


Dear dftb+ experts
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 !
Best wishes
John
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