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 <thomasanso...@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
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>
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