kavanase / tetrados

generate a tetrahedron density of states from a band structure

tetrados

tetrados is a tool to generate a density of states using the linear tetrahedron method from a band structure. Currently, only VASP calculations are supported. Calculations must be performed on a uniform Gamma-centred k-point mesh.

Installation

tetrados is written in python. Clone the repository and install tetrados from source. We recommend installing inside a conda environment.

git clone https://github.com/utf/tetrados.git
cd tetrados
pip install .

tetrados depends on:

• pymatgen
• numpy
• spglib

Usage

The only required input is a vasprun.xml file. The following will output a file named tetdos.dat in the current directory with the tetrahedron density of states.

tetrados vasprun.xml

tetrados can handle zero weighted k-points using the --zero-weighted-kpoints option. There are three modes:

• prefer (default): Drop weighted-kpoints if zero-weighted k-points are present in the calculation (useful for cheap hybrid calculations).
• drop: Drop zero-weighted k-points, keeping only the weighted k-points.
• keep: Keep both zero-weighted k-points and weighted k-points in the band structure (note: this likely won't work as the mesh will no longer be uniform).

The full set of options can be printed using:

tetrados --help

License

tetrados is released under the MIT license; the full text can be found here.

Acknowledgements

tetrados was designed and developed by Alex Ganose.