Here is a small collection of VASP related scripts that are routinely used.

• Cleanvaspfiles: Remove all the output files generated by running VASP.

Use the following command:

rm -f IBZKPT CHG CHGCAR CONTCAR DOSCAR EIGENVAL OSZICAR OUTCAR PCDAT WAVECAR XDATCAR EIGENVAL vasprun.xml

• d2c.py: Converts vasp's CONTCAR file into a cartesian coordinate file named POSCAR.new.


• relax_total: calculates energy difference between starting and final configuration.

calling “VASP_posview POSCAR” will convert the POSCAR to a pdb file and open with rasmol. VASP_posview, rasmol, rasmol_colors, and pos2pdb.py are used in conjunction to quickly visualize a atomic file in VASP POSCAR format.

• VASP_poview


• rasmol_colors


• pos2pdb.py (to use this script change the extension from .txt to .py)

Curve Fitting

• Evfit is a code used to fit Energy-Volume (E-V) curves of crystals. The FORTRAN source code is provided here and can be compiled with standard FORTRAN compilers.