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

[Giovanni La Penna]

Dear dr Anson Thomas,

 In the qe-7.0 version available to download from
the quantum-espresso web site, there is a PP version 
that produces a reasonable all-electron density.
Just use plot_num=24 in place of 0.
Documentation and examples are not yet updated, sorry.
Then, the cube-file can be used by the Bader analysis mentioned
by Giuseppe:

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

This naive approach was applied to usual USPP calculations in:

http://dx.doi.org/10.1007/s00214-011-0955-3
https://doi.org/10.3390/molecules26134044

The routine is in adduscore.f90.
In case of mistakes, please let us know.
Best wishes and I apologize for the late answer,

      Giovanni La Penna

National research council of Italy
Institute of chemistry of organometallic compounds
via Madonna del Piano 10, 50019 Sesto Fiorentino (FI), Italy
http://sites.google.com/view/wwwgiovannilapennait

On Tue, Mar 29, 2022 at 04:08:33PM +0530, Anson Thomas wrote:
> 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.
>