Vasp

Vasp 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)

  It is also recommended to refer to my blog for NEB calculation.

• VTSTscripts

• VASPKIT

• p4vasp

• Pymatgen (Python Materials Genomics)

Scripts

• cif2pos.sh
• converg.sh
• fix_atom.sh
• get_vibration.sh
• plot_structure.sh
• plotdist.sh
• plot Band Structure
• calculate thermodymamics
• Idpp method for creating initial NEB path
• plot DOS & Band Structure