crazy-rookie / vaspvib2xsf

Visualize vibrational modes from VASP calculations

VaspVib2XSF

A help python script to visualize the vibration modes from a VASP calculation. The script read the eigenvectors of the vibration modes from OUTCAR and the atomic coordinates from POSCAR. The vibration mode is then shown as a vector field on the atomic sites. To visualize the mode, an '.xsf' file of the selected mode is written, which can be openned by VESTA.

Prerequisites

• numpy
• ase

Usage

By default, all the vibration modes are selected (-m 0).

usage: vasp2xsf.py [-h] [-i OUTCAR] [-p POSCAR] [-m MODE] [-s SCALE]

optional arguments:
  -h, --help  show this help message and exit
  -i OUTCAR   Location of VASP OUTCAR.
  -p POSCAR   Location of VASP POSCAR.
  -m MODE     Select the vibration mode, 0 for all modes.
  -s SCALE    Scale factor of the vector field.