Partial Charge density

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poorvasingh · #1 Post by **poorvasingh** » Thu Jun 28, 2012 1:29 pm

Is it possible to calculate and plot charge densities for selective orbitals, like the way we can calculate decomposed DOS by setting LORBIT=11 ....

jlbettis · #2 Post by **jlbettis** » Thu Jun 28, 2012 5:02 pm

You may plot the band decomposed charge density for a specified energy energy range, i.e. from -1eV --> Fermi Level. Therefore, if you plot the PDOS for an atom and know where the orbital of interest is most localized or delocalized, you could plot the band decomposed charge density for that energy range. For more help on how to do this visit the VASP manual http://cms.mpi.univie.ac.at/vasp/guide/node145.html. However, I am not sure if you can plot the charge density for a single orbital in a atom.

poorvasingh · #3 Post by **poorvasingh** » Fri Jun 29, 2012 9:35 am

Thank U for your reply..I would indeed try this detour approach..in fact this is what I had in mind also...
I found a post in forum :
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.4440