[QE-users] PAW radius of an atom

[Salman Zarrini]

Thanks Lorenzo for the prompt reply and for the link.

To be more precise, my question is if the PAW radius assigned to atom A
differs when A for example is in a crystal with a chemical formula of
\ce{A2B} or in a crystal with a chemical formula of \ce{A3BC2} for example?
the two systems might or might not have similar or different
crystal structures.

As another example; would the atom A's assigned PAW radius differ when atom
A is in a larger or smaller unit cell?

Thank you,
Salman


On Tue, Nov 16, 2021 at 5:15 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> 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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