[gpaw-users] pseudo and all-electron density

[Ask Hjorth Larsen]

Hi

2012/7/5 Brandon Cook <brandon.g.cook at vanderbilt.edu>:
> Hi,
>
> I am looking into the density contribution from different states in a
> periodic structure. I need the real space distribution so using
> get_all_electron_ldos and integrating over the energy isn't what I am
> looking for. Attached is an example where I get the integrated pseudo and
> all-electron densities as in
> https://wiki.fysik.dtu.dk/gpaw/tutorials/all-electron/all_electron_density.html
> and compare to summing over the wave functions. It was my understanding that
> integrated all-electron density should equal to the number of electrons and
> the integrated pseudo density should equal the summed pseudo wavefunctions?
> I'd appreciate it someone could take a quick look.
>
> Thanks,
> Brandon

The density needs to be symmetrized, taking into account the weight of
each k-point.

Try doing this with a gamma-point calculation or with usesymm=None.
Do the numbers come out right then?

Regards
Ask