UT theoretical chemistry code forum

Thank you very much dear graeme, thank you for your time.
I will test again.

Thank you very much dear graeme,

In the previous calculation I used: plot_num = 21. knowing that :

21 = all-electron charge density (valence + core).
For PAW calculations only; requires a very dense real-space grid.

So, I recalculated with plot_num = 17, I found the same thing.

17 = all-electron ...

Hello everybody,

I am trying to work with the bader-charge code (I AM A BEGINNER), I have modeled the adsorption of NH3 on the surface of the borophene (see attached Figure, FIG1) using Quantum espresso code.

I wanted:
1) first know the atomic charge for the NH3 molecule.
2) calculate the charge ...