[QE-users] PAW radius of an atom

[Lorenzo Paulatto]

The atom is chosen when the PAW dataset is generated, it is written in the file and does not change. Have a look at the pseudopotential generation guide: https://www.quantum-espresso.org/Doc/pseudo-gen.pdf (https://link.getmailspring.com/link/93D1D744-439F-47C2-8DFB-82DEB5FDBBA1@getmailspring.com/0?redirect=https%3A%2F%2Fwww.quantum-espresso.org%2FDoc%2Fpseudo-gen.pdf&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
kind regards
--
Lorenzo Paulatto - Paris
On Nov 16 2021, at 10:57 pm, Salman Zarrini <salman.zarrini at gmail.com> wrote:
> Dear all,
>
>
> I wonder how the projected augmented wave (PAW) sphere/radius is indicated/calculated for atoms in the crystal under study in the PAW methods in general and in quantum espresso in particular?
>
> Regards,
> Salman
>
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