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khsrali / LTB-Symm

LTB-Symm is a publicly available code that does two things: large scale tight-binding (LTB) calculation of 2D materials, and checks topological symmetries (Symm) of their wave functions.
https://ltb-symm.readthedocs.io
GNU General Public License v3.0
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Further implementations: DOS method/function #9

Closed khsrali closed 1 year ago

LamaKing commented 1 year ago

Gave it a quick go, brute force, no symmetry considered. The upper part of the DOS looks reasonable. The lower one somewhat smeared? Something is wrong anyhow... But I am not sure it's in the DOS. I simply compute the eigenvectors on a regular grid of kpoints (the pink area is made up of dots), why do I find energies lower than in the bands?

BZ_mono_0_twist_50_cut_3 5_all BandsDOS_mono_0_twist_50_cut_3 5_all

LamaKing commented 1 year ago

Implement point group symmetry reduction.

LamaKing commented 1 year ago

I think there's a bug in how I plot/integrate: using the path along symmetry point I still get the wrong extension...

LamaKing commented 1 year ago

Ok, I think it was just the factor 2 from h.c. Now it works. I am going to implement the symmetry reduction and close this.

khsrali commented 1 year ago

Thanks Andrea

LamaKing commented 1 year ago

Now work with symmetry as well. Needs to be coded better, but the heavy lift is done (not by me but by spglib) Example:

[ INFO - TB: MP_grid] Space group detected (spglib) P6/mmm (191) [ INFO - TB: MP_grid] Created 90 x 90 K grid (nKgrid=8100) [ INFO - TB: MP_grid] Number of ir-kpoints: 721 bz-sym dos-symm