VASP Plugins, Version 0.6
VASP plugins 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:
- 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).
For further information, visit Sung Sakong's VASP plugin home page
Known bugs
- Occassionally OUTCAR read plugin has problems recognizing atom types. I am using atomic mass to recognize the type of atom, but POTCAR files contain POMASS values which is somewhat different from widely used atomic mass. I cannot match each atom type between periodic_table.h and POTCARs. Thus, I set a margin of 0.01 for atomic mass recognition routine. It works for most of atoms, however in several POTCARs the margin is not sufficient.
- I found that file structure of vasprun.xml is frequently changed. I am not so sure whether xml read plugin will work with next version VASP, or not.
Fixed bugs
- Memory leak is fixed. Common data structure for VASP data is designed by Rob Lahaye. (June 29, 2006)
- CHGCAR plugin reads spin polarized charge again. (May 18, 2006)
- VMD can save the coordinates in POSCAR. (May 17, 2006)
- Plugins for VMD 1.8.4 are ready. I thank Rob Lahaye
for many debugging and good advices. (May 15, 2006) - CHGCAR plugin reads 3d-mesh properly. (April 27, 2006)
