Can one also get the band-structures as a function of k where k can be anywhere in the first Brillouin-zone?

Hej alla,

in the database, it seems to me, that “only” band-structures along the k-path are depicted / accessible; Whereas, in order to determine the density of states, one needs the k-dependence of the bands for all k-vectors within the first Brillouin-zone.

My question: Is there the possibility to gain access to the energy-bands for arbitrary k-vectors within the first Brillouin-zone from the website, s.t. one can also apply these band-structures to work with Green-function-techniques?

Hi Sebastian.

I think what you are looking for is achievable with this:

rester.get_bandstructure_by_material_id(material_id, line_mode=True)

where line_mode should be set to False to get the uniform band structure.

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Hej fraricci,

thank you very much for your answer! Having hardly worked with DFT before, can you maybe give me a good reference for a step-by-step-guide on how to use this piece of code that you mentioned? Can you tell me whether this would be a proper guide for me to follow, in order to learn the subject? (I feel a little bit lost in the ocean. :'-) )