Vasp
====

`Vasp <https://www.vasp.at/>`_ is a a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

This page contains scripts for vasp post treatment.

Useful tools on web
-------------------
- `VTST (Transition State Tools for VASP) <http://theory.cm.utexas.edu/vtsttools/>`_
      It is also recommended to refer to my blog for `NEB calculation <http://blog.sina.com.cn/s/blog_b364ab230102vghk.html>`_.
- `VTSTscripts <http://theory.cm.utexas.edu/vtsttools/scripts.html>`_
- `VASPKIT <http://vaspkit.sourceforge.net>`_
- `p4vasp <http://www.p4vasp.at/>`_
- `Pymatgen (Python Materials Genomics) <http://pymatgen.org/>`_


Scripts
-------
.. toctree::
   maxdepth: 2

   vasp_scripts/bash_cif2pos.rst
   vasp_scripts/bash_converge.rst
   vasp_scripts/bash_dist.py
   vasp_scripts/bash_fix_atom.rst
   vasp_scripts/bash_get_vibration.rst
   vasp_scripts/bash_plot_structure.rst
   vasp_scripts/bash_plotdist.rst
   vasp_scripts/bash_python_plot_band.rst
   vasp_scripts/python_calculate_freq.rst
   vasp_scripts/python_idpp_neb.rst
   vasp_scripts/python_plot_dos_band.rst