[DFTB-Plus-User] Averaging over a number of k-points

Bálint Aradi aradi at uni-bremen.de
Thu Mar 31 09:41:04 CEST 2016


Dear Theodoros,

> I am interested in calculating an expression that involves  the
> eigenvectors.
> I understand that if a number of k-points are involved then I
> have to carry out the same calculation for each k-point and then add all
> the contributions each multiplied by weight of the particular k-point.
> Is this right? ... or are the weights somehow included in the eigenvectors?

The eigenvectors writtion out are the one, which you get when
diagonalizing the Hamiltonian in the given k-point. All eigenvectors are
normed to one (by the diagonalization routines).

  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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