seekpath 1.8.4

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures

Test status: branch master: ; branch develop:

SeeK-path is a python module to obtain and visualize band paths in the Brillouin zone of crystal structures.

The definition of k-point labels follows crystallographic convention, as defined and discussed in the HPKOT paper. Moreover, the Bravais lattice is detected properly using the spacegroup symmetry. Also the suggested band path provided in the HPKOT paper is returned. Systems without time-reversal and inversion-symmetry are also properly taken into account.

Contents

• 1 How to cite

• 2 Contributors

• 3 How to install and how to use

• 4 License

• 5 Online service/tool

1 How to cite

If you use this tool, please cite the following work:

• Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, Band structure diagram paths based on crystallography, Comp. Mat. Sci. 128, 140 (2017) (JOURNAL LINK, arXiv link).

• You should also cite spglib that is an essential library used in the implementation.

2 Contributors

• Tiziano Müller (UZH, Switzerland) for the CP2K input file generator and added a number of new input formats (XYZ, PDB, …)

3 How to install and how to use

Please visit the SeeK-path user guide is on Read the docs.

4 License

The code is open-source (licensed with a MIT license, see LICENSE.txt).

5 Online service/tool

In this repository we also provide the code to deploy a online service for the visualization of the band paths and primitive cells of the crystal structures. A live demo is currently hosted on the Materials Cloud web portal.

The following is a screenshot of the selection window:

And the following is a screenshot of the main output window, showing the Brillouin zone, the primitive crystal structure, the coordinates of the k-points and the suggested band path.