VisualizePhonon 0.0.2

A tool for analyzing vibrational modes from VASP OUTCAR files

VisualizePhonon

Phonon visualization tool from VASP OUTCAR

Installation

We support both local and pypi installation.

For local installation:

""" $git clone https://github.com/ToAmano/VisualizePhonon.git $cd VisualizePhonon $pip install . """

For pip installation:

"""bash $pip install VisualizePhonon """

Usage

After installation, we have "vaspvis.py" command to extract data from OUTCAR.

""" %vaspvis generate --help usage: vaspvis generate [-h] [--input INPUT] [--format {xsf,xyz,asy}] [--mode MODE] [--scale SCALE]

options: -h, --help show this help message and exit --input INPUT, -i INPUT input data. VASP OUTCAR is supported. --format {xsf,xyz,asy}, -f {xsf,xyz,asy} Output data format. default to xsf --mode MODE, -m MODE The vibration mode. -1 for all modes. default to -1. --scale SCALE, -s SCALE Scale factor of the eigenvector. default to 1. """

The following example extracts all the modes to xsf format:

"""bash vaspvis generate -i OUTCAR -f xsf -m -1 -s 1.0 """

You can find an example in the "examples/" directory.

Citation

If you find the tool useful and use it in the publication, please consider citing the following paper.

• Transferability of the chemical bond-based machine learning model for dipole moment: the GHz to THz dielectric properties of liquid propylene glycol and polypropylene glycol

Other similar tools

There are several similar tools to extract phonon modes from VASP OUTCAR.

• VaspVib2XSF
• VASP-plot-modes
• Phonopy_VESTA
• p4vasp