[gpaw-users] [gpaw-developers] Bug in GPAW's all-electron density!

[Michael Walter]

2013/3/22 Jens Jørgen Mortensen <jensj at fysik.dtu.dk>

> Hi!
>
> GPAW has for a long time had a method to add the PAW corrections to the
> pseudo density to get the all-electron density - the
> get_all_electron_density() method.  Tuomas Rossi just found a bug in
> this code which has been there for the last 4 years.
>
> The ae-density can be used for Bader analysis, Hirshfeld analysis,
> renormalized ALDA calculations and maybe more things.  If you have been
> doing such calculations you may want to redo those :-(
>
> The bug should be fixed in latest development version of the code.
>
> Read this thread for more details:
>
>
> https://listserv.fysik.dtu.dk/pipermail/gpaw-developers/2013-March/003722.html
>
> Jens Jørgen
>

Thanks to Tuomas for finding and JJ for fixing this bug.

Fortunately, there is only very little change at least in TS09 that depends
on Hirshfeld charges obtained from the all electron density. I get for the
S22 test set:

before 0.9.1.10086M:
Mean deviation 15 meV  RMS deviation 16 meV
with 0.9.1.10086M:
Mean deviation 15 meV  RMS deviation 15 meV

c.f: https://wiki.fysik.dtu.dk/gpaw/documentation/xc/vdwcorrection.html

Michael


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