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

[Bálint Aradi]

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,

  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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