AtomicContributions

This python package can visualize the contribution of each atom to the phonon modes at the Gamma point. To do so, you need Phonopy and VASP.

What to cite

Please cite the following:

1. J. George, R. Wang, U. Englert, R. Dronskowski, J. Chem. Phys. 2017, 147, 074112.
2. Janine George, & Richard Dronskowski (2018), AtomicContributions (Version 1.3). Zenodo. http://doi.org/10.5281/zenodo.2597239 (Bibtex).

Of course, also VASP and Phonopy.

Intallation

You can simply install this package via pip install AtomicContributions-JaGeo.

To use this package you need to install Phonopy correctly. Furthermore, numpy and matplotlib are required. Also, the python path should be exported correctly.

How to

1. Perform a phonon calculation with Phonopy and VASP (finite displacements or DFPT) (More information on this procedure)
2. Generate the FORCE_SETS or FORCE_CONSTANTS file
3. If neccessary calculate the BORN charges (More information on this procedure) and the BORN file
4. Download this repository, export the Python path correctly
5. Copy an example script, adapt the names of the files, the supercell size (the one you used for the phonon calculation!) and include the rotational matrix to arrive at the primitive cell if necessary.
6. Run the script

Result

Todo

1. Other functionalities
2. Include error handling. Not included so far. Thus, be careful.

Information about the Author

• J. George (RWTH Aachen University)
• PI during the development of the code: R. Dronskowski, RWTH Aachen University