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
H Pseudopotentials
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fabien_tran1
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Re: H Pseudopotentials
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.
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.