How to use Boltztrap2 pymatgen interface

Author: Francesco Ricci, UCLouvain,,

Warning: under development. Please if you find any bug or issues contact me.

Here you find how to use boltztrap2 directly through pymatgen. Examples of what it is possible to do with it and which quantities can be computed from the band structure are provided.

Boltztrap2 needs to be installed. Spin polarized is now implemented.

This notebook was tested with pymatgen == 2v2020.7.3. It should work with higher version too.

Load DFT data

Deprecated Loaders

Please, do not use them anymore. They will be removed any time soon.

New unique loader

You can load both vasprun or band structure pmg obj or directly from a vasprun.xml file.


Compute and plot the band structure on standard symmetry path

On a specific kpoint path

Compute and plot Dos

Save and Load coefficients

To save time in large systems, the coefficient of the interpolation can be saved in a file and read them later to avoid to recalculate them.

Transport Properties

Only w.r.t. the chemical potential

Compute them w.r.t. specific doping levels

Compute both together

Save and Load transport properties

The tranport properties can be saved into a file and loaded later.