[Pw_forum] norm-conserving PAW PPs

[Ryky Nelson]

Dear Lorenzo,

thank you very much for the clarification, but is there such thing as
norm-conserving PAW psuedopotentials? Or in other words is that possible to
construct PAW PPs where the augmentation charge (Q) equals zero? Could you
or anyone tell me any PP libraries that provide norm-conserving PAW PPs?

Best,
Ryky




--------------------------------------------
Ryky Nelson
Institut für Anorganische Chemie
RWTH Aachen University

On Thu, Apr 13, 2017 at 2:13 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On Thursday, 13 April 2017 13:23:15 CEST Ryky Nelson wrote:
> > PS. I assume these PPs are norm-conserving because there is information
> > about norm_conserving_radius inside them. Let me know if I mistakenly
> > understand this.
>
> Dear Ryky,
> those pseudopotentials are not norm-conserving.
>
> The radius information you see is used to smooth the augmentation charge
> (i.e.
> charge is a smooth Bessel function inside that radius). It is just a reused
> variable in the ld1 code.
>
> hth
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 442 79822 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
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