https://github.com/jageo/atomiccontributions

Vizualisation of Atomic Contributions to Phonon Modes
https://github.com/jageo/atomiccontributions

phonon-calculation phonon-modes solids vibrations

Last synced: about 1 month ago
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Vizualisation of Atomic Contributions to Phonon Modes

• Host: GitHub
• URL: https://github.com/jageo/atomiccontributions
• Owner: JaGeo
• License: bsd-3-clause
• Created: 2017-11-16T12:37:43.000Z (about 7 years ago)
• Default Branch: master
• Last Pushed: 2019-07-19T09:47:54.000Z (over 5 years ago)
• Last Synced: 2024-08-10T06:57:37.403Z (3 months ago)
• Topics: phonon-calculation, phonon-modes, solids, vibrations
• Language: Python
• Homepage:
• Size: 396 KB
• Stars: 9
• Watchers: 2
• Forks: 6
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
[![License](https://img.shields.io/badge/License-BSD%203--Clause-blue.svg)](https://github.com/JaGeo/AtomicContributions/blob/master/LICENSE) [![Zenodo](https://zenodo.org/badge/110969681.svg)](https://zenodo.org/badge/latestdoi/110969681) [![Build Status](https://travis-ci.org/JaGeo/AtomicContributions.svg?branch=master)](https://travis-ci.org/JaGeo/AtomicContributions)

# 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```](https://github.com/atztogo/phonopy) and [```VASP```](https://www.vasp.at/). 



What to cite

------------

Please cite the following:

1. [J. George, R. Wang, U. Englert, R. Dronskowski, *J. Chem. Phys.* **2017**, *147*, 074112.](https://doi.org/10.1063/1.4985886) 

2. Janine George, & Richard Dronskowski. (2019, June 4). JaGeo/AtomicContributions: AtomicContributions (Version 1.5). Zenodo. [http://doi.org/10.5281/zenodo.3238658](http://doi.org/10.5281/zenodo.3238658) ([Bibtex](https://zenodo.org/record/3238658/export/hx)). 

Of course, also [```VASP```](https://www.vasp.at/) and [```Phonopy```](https://github.com/atztogo/phonopy).

Intallation

-----------

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

To use this package you need to install [```Phonopy```](https://github.com/atztogo/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](https://atztogo.github.io/phonopy/procedure.html))

2. Generate the ```FORCE_SETS``` or ```FORCE_CONSTANTS``` file

3. If neccessary calculate the BORN charges ([More information on this procedure](https://atztogo.github.io/phonopy/procedure.html)) 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

------

![You will arrive at a nice plot visualizing all atomic contributions to modes.](https://github.com/JaGeo/AtomicContributions/blob/master/Doc/allmodes.png)

Todo

--------

1. Other functionalities

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

Information about the Author

--------

- J. George (Université catholique de Louvain, before: RWTH Aachen University)

- PI during the development of the code: [R. Dronskowski, RWTH Aachen University](http://www.ssc.rwth-aachen.de/)