[gpaw-users] pseudo and all-electron density

[Brandon Cook]

usesymm=None doesn't seem to change the result. I get these numbers with or
without it

nelectrons 32.0
ae-den 112.0
pseudo-den 34.8535926774
sum wfs    33.3655212891

-Brandon

On Thu, Jul 5, 2012 at 2:16 PM, Ask Hjorth Larsen <asklarsen at gmail.com>wrote:

> 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
>
>
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