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

Alessandro Pirrotta alessandro.pirrotta at chem.ku.dk
Wed Feb 17 12:37:21 CET 2016

Dear DFTB+ users,

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

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

Kind regards,
Alessandro Pirrotta

Alessandro Pirrotta
PhD student

Faculty of Science
Department of Chemistry &
Nano-Science Center
University of Copenhagen
Universitetsparken 5, C321
2100 Copenhagen Ø

DIR +45 21 18 11 90
MOB +45 52 81 23 41

alessandro.pirrotta at chem.ku.dk<mailto:alessandro.pirrotta at chem.ku.dk>

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