[QE-users] [QE-Users]Bader charge analysis using USPP

[Giuseppe Mattioli]

Dear Anson
My very personal answer, based on the use of this Bader code

http://theory.cm.utexas.edu/henkelman/code/bader/

in a few publications. You can obtain sensible results regarding  
*valence* charge if you use norm-conserving pseudopotentials, pretty  
harder than US, so that they don't intertwine with Bader surfaces.  
Even in this case, as the analysis is actually performed on the FFT  
grid of .cube files, you may want to check (if you can afford it!!!)  
the convergence of values wrt the nr1, nr2, nr3 variables of your  
system.
HTH
Giuseppe

P.S.: Admittedly, it's a "chemists thing" :-D, but maybe you can  
perform a single-point calculation with NCPP (maybe with an EXX  
functional...) on top of a geometry optimization with USPP/GGA, and  
then perform the Bader analysis on EXX results.
Best
G.

Quoting Anson Thomas <thomasanson53 at gmail.com>:

> Dear QE-Users,
>
> I wish to do a Bader charge analysis on my system. I have carried out the
> calculations using USPP
> I'm aware that Bader code requires the all-electron density which is
> generated using PAW.
> Is there any way to do it using USPP-generated data?? Any help would be
> appreciated.
>
>
> Thanks in advance
>
> --
> *Anson Thomas*
> M.Sc. Chemistry, IIT Roorkee



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>