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QijingZheng / VaspVib2XSF

Visualize vibrational modes from VASP calculations
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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.

examples

Prerequisites

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.