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H Pseudopotentials

Posted: Wed Feb 08, 2023 12:24 pm
by ryan_dempsey
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

Re: H Pseudopotentials

Posted: Wed Feb 08, 2023 2:22 pm
by fabien_tran1
Hi,

If you inspect a POTCAR file you can see that it contains various quantities (potential, wave-function, charge) related to both the core and valence electrons (the label before each block provides a clue what it is). In the case of the H POTCAR, the blocks below "core charge-density" and "core charge-density (pseudized)" contain only zeros, as expected. For more details, see Available_PAW_potentials and https://doi.org/10.1103/PhysRevB.59.1758.