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

[Georg Kastlunger]

-------- Original Message --------
Subject: 	Re: [gpaw-users] [gpaw-developers] Bug in GPAW's all-electron 
density!
Date: 	Fri, 22 Mar 2013 14:40:09 +0100
From: 	georg.kast at hotmail.com
To: 	Michael Walter <Michael.Walter at fmf.uni-freiburg.de>



On 03/22/2013 01:53 PM, Michael Walter wrote:
>
>
>
> 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
>
> Michael
>
>
>     _______________________________________________
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>
>
>
>
> -- 
> ------------------------------------------
> PD Dr Michael Walter
> Address: Freiburger Materialforschungszentrum
>          Stefan-Meier-Straße 21
>          D-79104 Freiburg i. Br.
>          Germany
> Tel.: +49 761 203 4758 and +49 761 203 7695
> Fax: +49 761 203 4701
> email: Michael.Walter at fmf.uni-freiburg.de 
> <mailto:Michael.Walter at fmf.uni-freiburg.de>
> www: http://omnibus.uni-freiburg.de/~mw767 
> <http://omnibus.uni-freiburg.de/%7Emw767>
> publications: http://scholar.google.com/citations?user=vlmryKEAAAAJ&hl=en
>
>
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Dear Mailing list,

I have tested the new version (0.9.1.10086M) for some charge analysis 
with bader analysis using the all electron density and I am happy to 
tell you that also in this case the values didn't change by a 
significant value.
Thanks nonetheless for the showing and fixing the bug.

BR

Georg


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