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

[Giovanni La Penna]

Thomas,

  In the past, I filled a small set of cubes within
the cores in the valence charge density CUBE
file made by PP, with the contribution of
Slater effective core states:

http://dx.doi.org/10.1007/s00214-011-0955-3

But I am sure that now there are much
more elegant solutions. At that time all
the PAW stuff was not working properly through
PP.
I am quite confident that a uniform spreading
of the core charge within the same cubes would
have the same effect within the numerical
errors of the later charge analysis performed
in direct space. Maybe, even a single-point
addition in the cube to which the nucleus
belongs would give the same result.
I can send you the barbarian code, if you
want.

Regards,

          Giovanni La Penna

National research council of Italy (CNR)
Institute for chemistry of organometallic compounds (ICCOM)
Sesto Fiorentino (Firenze), Italy
tel.: +39 0555225264 / skype: giovannilapenna

On Tue, 6 May 2014, Thomas Gruber wrote:

> 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
> 
>