gVallverdu/bandstructureplots

Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.

Band Structure Plots

This repository contains several examples of band structure plots using a rgb scale to look at atomic or orbital contributions. The plots are done with pymatgen and matplotlib. In order to use the scripts on your own systems you have to read the band structure from your calculations and to obtain a pymatge.electronic_structure.bandstructure.BandStructure object.

Examples

The reported examples are done using python3 and pymatgen version 3.6.0. The band structure calculations were done with VASP.

• copper : Cu_bands/
• silicon : Si_bands/
• graphene : graphene/

The available band structure examples are not accurate calculations. The calculation were used in order to show the results of the code. You have to do your own calculculations, even if you are working on the same systems.

More examples :

• Silicon band structure with plotly
• MnO band structure with plotly

Questions, remarks, comments, bug reports

If you have any questions, remarks, comments, suggestions or if you find any bug, please open an issue on this github repository.

Licence

The code is delivered under the MIT Licence.