Thank you very much dear graeme, thank you for your time.
I will test again.
Search found 3 matches
- Mon Dec 07, 2020 5:14 pm
- Forum: Bader
- Topic: Atomic Bader charge and charge transfer using Quantum Espresso
- Replies: 4
- Views: 24716
- Sat Dec 05, 2020 1:59 pm
- Forum: Bader
- Topic: Atomic Bader charge and charge transfer using Quantum Espresso
- Replies: 4
- Views: 24716
Re: Atomic Bader charge and charge transfer using Quantum Espresso
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 val...
- Fri Dec 04, 2020 7:42 pm
- Forum: Bader
- Topic: Atomic Bader charge and charge transfer using Quantum Espresso
- Replies: 4
- Views: 24716
Atomic Bader charge and charge transfer using Quantum Espresso
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 tra...