Plotting DFT single particle orbitals

Message

enrique · #1 Post by **enrique** » Thu Feb 15, 2007 8:57 pm

Does anybody know how to visualize the single particle orbitals produced by VASP? I imagine the information must be stored in the WAVECAR. I only found ways of plotting the full electron density but I'd like to look orbital by orbital.

Thanks,

Enrique

dtrinkle · #2 Post by **dtrinkle** » Fri Feb 16, 2007 4:17 pm

Would the band-decomposed charge-density suffice for what you want?
http://cms.mpi.univie.ac.at/vasp/vasp/node138.html
This will let you visualize the magnitude of the orbitals, but not the phase.

lahaye · #3 Post by **lahaye** » Sat Feb 24, 2007 3:05 am

I wonder if PROCAR has this information.
The header of PROCAR says:

Code: Select all

PROCAR lm decomposed + phase

However, the rest of the data in there is a mistery to
me and is poorly documented in the VASP guide.

So far questions about the data in PROCAR have not
been answered......apparently very few people use the
contents of PROCAR, I guess.

Cheers,
Rob.

#4 Post by **admin** » Thu Mar 08, 2007 8:27 am

vasp is not based on local orbitals, so all you can do is follow the advise given by Dr. Trinkle. However, I am not sure if that is what you want.