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

[Jens Jørgen Mortensen]

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