Integrated Computational Materials Engineering (ICME)

Postprocessing Codes

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.

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.