band structure for conventional cell

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band structure for conventional cell

Postby shima123 » Tue Jul 09, 2019 10:37 am

Hi,
I am working on a crystal with r-3m structure (#166). Then, the conventional cell is hexagonal which its volume is three times bigger than primitive cell. i.e. r-3m.
There are some special high symmetry kpoints for r-3m structure.
I am going to plot band structure for conventinal cell, using these high symmetry kpoints of r-3m. Therefore, I need to know where the position of these points is in reciprocal space of hexagonal.

I'd appreciate if you could guide me how I can do that. Is there any post-processing for that in Abinit?

Thank you in advanced!

Best,
Shima
shima123
 
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Re: band structure for conventional cell

Postby ebousquet » Fri Jul 12, 2019 4:08 pm

Dear Shima,
I guess you are asking for the label name and coordinate of k-points? This is something you can get from crystallography, for example the Bilbao server can give you that for each space group:
http://www.cryst.ehu.es/cryst/get_kvec.html
Best wishes,
Eric
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Re: band structure for conventional cell

Postby shima123 » Mon Jul 15, 2019 2:07 pm

Hi Eric,
Thank you for your reply.
That's true to some extent. However because of changing the brillouin zone of conventional cell, I guess there are some folding in the energy of different Kpoints, like some thing that we have about supercells. Then, we probably need to do unfolding process about that. I mostly meant that. Am I right?

Thank you so much!

regards,
Shima
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Posts: 4
Joined: Tue Jun 11, 2019 12:25 pm


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