Dear all, I want to calculate bader charge transfer of an atom deposited on a 2D material. How can I do that using quantum espresso?
You can use the pp.x script by choosing "plot_num=21" or "plot_num=17" to generate the Gaussian CUBE format from the output of Quantum Espresso. Then, hopefully, you can run the Bader code "http://theory.cm.utexas.edu/henkelman/code/bader/" directly with that cube file.
You can find the procedures step by step in the following link: https://ma.issp.u-tokyo.ac.jp/en/app-post/2320
Furthermore, in order to generate the ground-state density, you should use PAW for two reasons: 1) remove the core electrons and 2) smooth out the system’s wavefunctions close to the atoms, in order to prevent having to use an extremely large number of plane waves to represent the oscillations close to the atomic nuclei.
you can print out electron density files (.cube format) then use Henkelman's Bader charge code
You can use the pp.x script by choosing "plot_num=21" or "plot_num=17" to generate the Gaussian CUBE format from the output of Quantum Espresso. Then, hopefully, you can run the Bader code "http://theory.cm.utexas.edu/henkelman/code/bader/" directly with that cube file.
You can find the procedures step by step in the following link: https://ma.issp.u-tokyo.ac.jp/en/app-post/2320
Furthermore, in order to generate the ground-state density, you should use PAW for two reasons: 1) remove the core electrons and 2) smooth out the system’s wavefunctions close to the atoms, in order to prevent having to use an extremely large number of plane waves to represent the oscillations close to the atomic nuclei.
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