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Plotting DFT single particle orbitals

Posted: Thu Feb 15, 2007 8:57 pm
by enrique
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

Plotting DFT single particle orbitals

Posted: Fri Feb 16, 2007 4:17 pm
by dtrinkle
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.

Plotting DFT single particle orbitals

Posted: Sat Feb 24, 2007 3:05 am
by lahaye
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.

Plotting DFT single particle orbitals

Posted: Thu Mar 08, 2007 8:27 am
by admin
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.