Software to calculate crystal microscopical anharmonic properties from molecular dynamics using the normal-mode-decomposition technique. VASP or LAMMPS codes can be used to calculate MD. PHONOPY code is used to obtain harmonic eigenvalues.

1. Requirements

• Python 2.7 or higher
• Phonopy 1.9.6 or higher (http://phonopy.sourceforge.net)
• Matplotlib
• Scipy
• h5py

2. Download the source code and place it in the installation directory

3. (optional) Install requirements using pip
   pip install -r requirements.txt --user

4. Run setup.py to install dynaphopy
   python setup.py install --user

• NEW! Now you can use pip to install/update dynaphopy module
  pip install dynaphopy --user

1. Command line method

• $dynaphopy input_file MD_file [Options]
• execute $dynaphopy -h for detailed description of available options

2. Interactive mode

• Use -i option from command line method and follow the instructions
• $dynaphopy input_file MD_file -i

3. Scripting method (as a module)

• Dynaphopy can be imported as a python module
• In Example directory an example script is available (script_silicon.py)
• The comments in the script makes it (hopefully) self explained.

Input files for several materials can be found in the same Example directory More information at: http://abelcarreras.github.io/DynaPhoPy

Abel Carreras
abelcarreras83@gmail.com

Department of Materials Science and Engineering
Kyoto University