[Pw_forum] all electron charge density cube file for bader analysis

[Thomas Gruber]

Dear all,

I still have a problems with pp.x in version 5.0.3 and also in version 
5.0.99 for Si bulk. Since I used PAW pseudopotentials I wanted to run 
the bader analysis from "http://theory.cm.utexas.edu/bader/" and like to 
have all electrons and not just the 4 valence electrons. But when I 
create the cube file I do not get all electron with the bader analysis. 
Did anyone tried the all electron reconstruction? Even with an FFT grid 
of 200x200x200 instead of the standard 36^3 I just get a total number of 
electrons of 8 for 2 Si-Atoms.
Can someone tell me, if it works for any version of QE with the PAW 
pseudopotentials from the website to get all electron charge density 
cube file?

Thanks in advise.

-- 
TU Bergakademie Freiberg

Dipl. Chem. Thomas Gruber
Institut für Theoretische Physik
Leipziger Str. 23 / OG. 14
D-09599 Freiberg

Tel: +49 3731 39-2006
Email: thomas.gruber at physik.tu-freiberg.de
Webseite: tu-freiberg.de

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