H Pseudopotentials
Posted: Wed Feb 08, 2023 12:24 pm
Dear Users,
I have a simple question about the H POTCAR files. I understand that the different potentials have different valencies or different cutoff energies. What I don't understand is how H is treated as a pseudopotential in the first place. How is there a frozen core at all if there's only 1 electron to describe? What exactly is pre-calculated in the POTCAR files of H?
Thanks in advance,
Dempsey
I have a simple question about the H POTCAR files. I understand that the different potentials have different valencies or different cutoff energies. What I don't understand is how H is treated as a pseudopotential in the first place. How is there a frozen core at all if there's only 1 electron to describe? What exactly is pre-calculated in the POTCAR files of H?
Thanks in advance,
Dempsey