[DFTB-Plus-User] k-points for band structure

Bálint Aradi aradi at uni-bremen.de
Mon Mar 18 08:43:20 CET 2019

Dear Young,

> I'd like to know how I can generate the file for k-points of band
> sturucture calculation using the wanted k-path?

You just look up the relative (fractional) coordinates of the
high-symmetry K-points which should be part of your band structure,
specify those coordinates in the DFTB+ input and specify, how many
intermediate points should be used between those k-points. (See KLines
keyword in the manual). In VASP, you do practically the same, the format
is only slightly different.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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