[Pw_forum] Bader Analysis for charge transfer

[dario rocca]

Dear Mahendra,
I suggest you generate a gaussian cube file of the density with the QE
postprocessing and then you can use this program
http://theory.cm.utexas.edu/henkelman/code/bader/
You shoud use PAW to generate the ground-state density.
Best,
Dario Rocca

On Tue, Feb 23, 2016 at 1:42 PM, Mahendra Jalkhediya <
jalkhediya.mahendra at gmail.com> wrote:

> Hello,
> I am trying to calculate the charge transfer form adatom to the monolayer
> MoS2. I tried with by taking difference between Lowdin charge, but it is
> not matching with literature. So I want to calculate charge transfer by
> Bader analysis. So please guide me how to perform it in Quantum Espresso.
>
> Regards
> Mahendra Jalkhediya
> M.Tech Microelectronics & VLSI
> IIT Kanpur, India.
>
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