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.mahen...@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. > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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