This script uses the SeeKpath and ASE codes to take an input crystal structure and return a standardised k-path through the Brillouin zone. The path is chose based on crystallography.
If you do use this code you will require
If you do use it to generate the points always remember to cite the paper that details the process of SeeKpath :
- Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, Band structure diagram paths based on crystallography, arXiv:1602.06402 (2016)
- spglib
python setup_kpoints.py [options]
Options: -h, --help show this help message and exit
-f INPUT_FILE, --input=INPUT_FILE The crystal structure. Default POSCAR
-o OUTPUT_FILE, --output=OUTPUT_FILE The file to which the new kpoints will be appended. Default: KPOINTS.k_path.
-r RESOLUTION, --resolution=RESOLUTION a reference target distance between neighboring k-points in the path, in units of 1/ang.
-t Turns off time reversal symmetry, if it is off and there is no centrosymmetry, additional lines are needed.
Example:
python setup_kpoints.py -f GaN.cif -o KPTS -r 0.1
If obtaining SeeKpath using pip make sure that you are using Python 2. Although pip3 install seekpath will work, it does not support Python 3.