[DFTB-Plus-User] Averaging over a number of k-points
aradi at uni-bremen.de
Thu Mar 31 09:41:04 CEST 2016
> I am interested in calculating an expression that involves the
> 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).
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
-------------- next part --------------
A non-text attachment was scrubbed...
Size: 836 bytes
Desc: OpenPGP digital signature
More information about the DFTB-Plus-User