how to get the "total" electron density

Axel akoh... at gmail.com
Thu Mar 13 01:30:58 UTC 2008


hi everybody,

would there be a way to get the total _electron_ density from
quickstep GPW/GAPW calculations?

i actually found a flag to output a 'total density', but that turned
out to be the valence electron
density plus the (smeared out?) core charge density, with the odd side
effect that the cores were
negative and the electrons positive. i guess it does not really
matter, but...

for all-electron GAPW calculations, this information should - in
principle - be available.
the question is, would it be much effort to put it into a cube file?

for pseudopotential based calculations, be it GPW or GAPW one could
just use the
density that was "removed" during pseudopotential generation.

any comments or suggestions would be highly appreciated.

cheers,
   axel.


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