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VASP plugins for VMD
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VASP plugins for VMD

VMD is a charming molecule visualization tool. VASP plugins for VMD are developed to read VASP input/output files and display atomic/charge configurations/trajectories in VMD.

What can I do with VASP plugins?

If you are VASP user and tired to use converting scripts output data to pdb and xyz format to visualize it, then VASP plugins for VMD natively handles following file formats in VMD
  • vasprun.xml/OUTCAR : Plot trajectory of each ionic steps.
  • POSCAR/CONTCAR : Display atomic configuration.
  • XDATCAR : Plot trajectory of each ionic step.
  • CHGCAR/LOCPOT/ELFCAR/PARCHG : Display isosurfaces of charge density and electron localization function (ELF). CHGCAR plugin in VMD 1.8.6 has a bug for spin-polarized density! (31. 01. 2009)
VMD provides numerous functions related to molecule visualization. Including movie generation, periodic multiplication for selected atoms. You can enjoy the convenience of well designed GUI without any efforts.

VASP plugins supports VASP5

VASP plugins for VMD v0.5: compatible with both VASP4 and VASP5 (22. 06. 2009).
See [VMD CVS] or [download] or [Upcoming VMD package]...

What is the issue...?

  1. The latest VASP 5.2 reads an extra line for atom types after lattice vectors from POSCAR (optional). Old VASP plugins can not resolve this line, but VASP plugins 0.5 is updated to handle the line and to recognize VASP4 and VASP5 formats. However, VASP5 understands also old POSCAR/CONTCAR format. Thus, alternately, one can remove this line in the POSCAR/CONTCAR and use old plugins further. (I recommend to update the plugins and keep VASP5 standards.)
  2. CONTCAR part in CHG/CHGCAR/ELFCAR has the same problem in old VASP plugins.
  3. XDATCAR reads one less line before structural information in VASP5.

Further utilities and unofficial plugins

  • cpkdraw : CONTCAR multiplier to remove missing bonds to neighboring cell in CPK representation
  • xdatgen : generate XDATCAR movies of each normal mode for finite difference method
I have to confess that I am not a good programmer. These simple utilities will work with VASP data, just simply not nicely.

How can I use VASP plugins?

In VMD, select a proper file type in list (Determine file type:) as well as your data file when Molecule File Browser is open. You can find well-instructed VMD manual and tutorials in the officail VMD homepage or User Guide in VMD.

Tutorial of VASP plugins for VMD

Several examples of VMD visualization of VASP input/output data. Output image and movie quality will be dramatically improved after rendering, e.g. using POV-Ray or Raster3D.

  1. Atomic configurations
  2. Movie of molecular dynamics calculations
  3. Isosurfaces of charge density
  4. Customize VMD startup configuration
  5. Create movie embedded pdf file
  6. Save coordinates in POSCAR format
  7. Back to VASP plugins page

System requirements

Tutorials assume that following programs are installed on your system:
Last updated : Jun 22, 2009