[DFTB-Plus-User] waveplot and k-points

[Bálint Aradi]

Dear Vladimir,

> I have one question about waveplot. When I use only gamma point the
> total charge density of my system equals to the number of electrons. But
> if I increase the number of k-points (All options in waveplot are fixed)
> then the total charge is less that the number of electrons. The
> difference is too large (~30%) and doesn’t depend on number of k-points
> significantly.

 That sounds indeed somewhat strange. Could you please send me (maybe to
my university address) the complete input for the system in question
(dftb_in.hsd, geometry, SK-file set) and the waveplot input
(waveplot_in.hsd) so that I can reproduce the problem locally?

 Thanks.

  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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