[DFTB-Plus-User] Band structure of gold-molecule-gold junction

[Bálint Aradi]

Dear Alessandro,

>
> I would like to obtain the band structure along the z direction (transport direction) of a gold-molecule-gold junction using DFTB+_1.2.2
> I have few questions:
> 
>  - What Klines should I write in my input files?
>    I used the following block but all I get in the band_tot.out file are 6 lines with the energy levels.
>     KPointsAndWeights = Klines {
>          1    0.0   0.0   0.0
>          5    0.0   0.0   0.5
>         }

Please note, that the k-points are set with respect to the reciprocal
lattice vectors. Assuming, your real space lattice vectors where
pointing along x, y and z, the settings above are correct. You would
then get the energy levels of your systems in 6 k-points:

0.0  0.0  0.0
0.0  0.0  0.1
0.0  0.0  0.2
0.0  0.0  0.3
0.0  0.0  0.4
0.0  0.0  0.5

>  - What is the structure of the band_tot.out output that I get from the dp_bands tool ?

It contains the band structure in NXY format. First column should give
you the k-points index (1-6), every further column the the value of a
band in this k-point. You could visualize e.g. with xmgrace like

xmgrace -nxy band_tot.dat

  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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