[Pw_forum] bader analysis

[Giovanni La Penna]

Dear Dr Sakhrawi Taoufek,

  I used the Bader's analysis you mentioned on
cube files generated with PP:

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

There is a problem in the core contribution
to charge density that MUST be included. I made
this manually (see article above for some details).
Maybe, PP improvements nowadays allow this
operation more easily (and more accurately).

HTH,
               Giovanni

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

On Fri, 31 May 2013, Sakhrawi Taoufek wrote:

> Dear all,
> i want to study charge transfer in interface metal/oxide with bader
> analysis, i looked in the archive of the forum,  found this link
> 
> http://theory.cm.utexas.edu/vtsttools/bader/
> but corresponds to vasp code.
> how can i proceed after generating a cube with pp.x??
> thinks
> 
> 
> ====================
> Sakhraoui Taoufik
> Phd student, LMCN
> Monastir, Tunisia
> ====================
> 
> 
> 
>