Visualize a part of Charge Density

Message

okuno · #1 Post by **okuno** » Wed Sep 16, 2009 6:44 am

Dear Vasp Users.

I want to see the Charge Density which is composed of highest occupied energy level. or a part of energy range of DOS, because
I want to see the feature of wave function localization of its specific
state.

Are there any tool that visualize the part of charge density whch are
composed of the wavefunction whose eigenvalue are in the specified range.

panda · #2 Post by **panda** » Wed Sep 16, 2009 1:20 pm

You can use p4vasp which is a commercially available software, or you can use XCrysDen, which is free. I use the latter, and the files do take a bit of formatting.

aron · #3 Post by **aron** » Wed Sep 16, 2009 3:44 pm

I think the question is how to generate the partial charge...

You can do this by band, k-point or energy range: http://cms.mpi.univie.ac.at/vasp/guide/node145.html

The output will be a PARCHG file (in the same format as CHG) which you can visualize your favourite way, or using one of panda's suggestions.

okuno · #4 Post by **okuno** » Thu Nov 12, 2009 1:26 am

Tnak you aron and panda.

By the way, Can we see the "partial charge for unoccupied state" ?

I want to visualize the population of the unoccupied wave function.