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:
- J. George, R. Wang, U. Englert, R. Dronskowski, J. Chem. Phys. 2017, 147, 074112.
- Janine George, & Richard Dronskowski. (2019, June 4). JaGeo/AtomicContributions: AtomicContributions (Version 1.5). Zenodo. http://doi.org/10.5281/zenodo.3238658 (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
- Perform a phonon calculation with Phonopy and VASP (finite displacements or DFPT) (More information on this procedure)
- Generate the
FORCE_SETS
or FORCE_CONSTANTS
file
- If neccessary calculate the BORN charges (More information on this procedure) and the
BORN
file
- Download this repository, export the Python path correctly
- 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.
- Run the script
Result
Todo
- Other functionalities
- Include error handling. Not included so far. Thus, be careful.
Information about the Author