[gpaw-users] pseudo and all-electron density

[Brandon Cook]

So it seems I was just missing the last term in this equation
https://wiki.fysik.dtu.dk/gpaw/devel/developersguide.html?#densities
to explain the difference.

Thanks,
Brandon


On Thu, Jul 5, 2012 at 2:58 PM, Ask Hjorth Larsen <asklarsen at gmail.com>wrote:

> Hi
>
> 2012/7/5 Brandon Cook <brandon.g.cook at vanderbilt.edu>:
> > 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
>
> nelectrons is the correct number of valence electrons in the system (4
> per atom and 8 atoms).
>
> ae-den integrates correctly to the total number of electrons (14 per
> atom for Si).
>
> The pseudodensity is not guaranteed to contain any specific number of
> electrons, but typically isn't too far from the number of valence
> electrons unless you go lower into the periodic table.
>
> The small discrepancy between the two last numbers should equal the
> integral of the fixed pseudo-core density (called "ñ-core" in the PAW
> formalism).
>
> Regards
> Ask
>
>
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