band structure for conventional cell
Posted: 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
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