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

[Alessandro Pirrotta]

Thank you very much for your reply. 

Cheers,
Alessandro

> On 25 Feb 2016, at 09:59, Bálint Aradi <aradi at uni-bremen.de> wrote:
> 
> 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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