Introduction
Dynaphopy allows to calculate anharmonic phonon linewidhts and frequency shifts using the mode descomposition technique. To do that it uses a VASP
or LAMMPS Molecular Dynamics (MD) trajectory and projects it onto a set of harmonic phonon modes obtained by Phonopy.
Afterwards the power spectrum is calculated usign Fourier transform or Maximum Entropy Method (MEM) and the peaks are fitted
to Lorentzian functions to extract the phonon anharmonic properties.
The theoretical background in which this software is based on is summarized in the following work. If you use this software please cite it:
Main features
Installation instructions
- Check requeriments
Python 2.7 or higher
Phonopy 1.9.6 or higher (http://phonopy/sourceforge.net)
numpy
matplotlib
scipy
h5py
seekpath (optional)
pyfftw (optional)
OpenMP (optional)
- Download
Download source code and unzip it into the installation directory.
Old releases available here - Configure and install
Run setup.py script using python to install
$ python setup.py install —-user
Executable scripts are placed in script folder. Optionally you can either add this folder to $PATH environment variable or copy(or link) them to /home/user/bin directory. Refere to your OS documentation for detailed information.
To compile with OpenMP support use setup_openmp.py
Note: To compile DynaPhoPy C extensions with OpenMP on MACOSX/OSX use gcc compiler instead of clang.$ python setup_openmp.py install —-user
Usage and description
Authors and Contributors
This software has been developed by Abel Carreras Conill.
Also I would like to thank Dr. Atsushi Togo, developer of phonopy, for his support and advices during the development of this software.
You can visit his profile at @atztogo
License
This software is distributed as open source under the MIT License (MIT)
Copyright (c) 2014 Abel Carreras Conill
Contact & support
If you have any trouble or question related to this software, please feel free to contact to
Abel Carreras Conill (abelcarreras83@gmail.com)
Department of Materials Science and Engineering, Kyoto University
Yoshida-Honmachi, Sakyo-ku, Kyoto 606-8501, Japan