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

[Jens Jørgen Mortensen]

Den 22-03-2013 13:53, Michael Walter skrev:
>
>
>
> 2013/3/22 Jens Jørgen Mortensen <jensj at fysik.dtu.dk 
> <mailto: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 deviation15 meV  RMS deviation 16 meV
> with 0.9.1.10086M:
> Mean deviation15 meV  RMS deviation 15 meV
>
> c.f: https://wiki.fysik.dtu.dk/gpaw/documentation/xc/vdwcorrection.html

Thanks!  That is good news.

Jens Jørgen

> Michael
>
>
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>
>
>
> -- 
> ------------------------------------------
> PD Dr Michael Walter
> Address: Freiburger Materialforschungszentrum
>          Stefan-Meier-Straße 21
>          D-79104 Freiburg i. Br.
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