[QE-users] NMR of Metallic Systems

[Megan Burrill]

Hi Nicola and Davide,

Thank you for your responses! So would I be correct in understanding that
the NMR calculations for metals will correctly calculate the orbital
portion of the shift, but will not include the Knight contribution? Or is
it the case that if there is a Knight shift, I will not see convergence
with respect to k-points?

Nicola - from my understanding of your paper, you did perform the Knight
shift calculations, but they were more difficult to converge with respect
to smearing that the orbital shifts. Given that the Knight shifts are not
implemented, does this mean that the method did not extrapolate well to
other systems, so was not added to the published version of Quantum
Espresso?

Thanks again,
Megan

On Thu, Nov 23, 2023 at 5:08 AM Nicola Marzari via users <
users at lists.quantum-espresso.org> wrote:

> On 23/11/2023 12:03, Davide Ceresoli wrote:
> > Dear Megan,
> > the orbital shift is implemented, the Knight shift no. I can't
> > get it to converge with respect to k-points.
> >
> > Best,
> > Davide
>
>
> Spot on! We worked on this a long time ago -
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.76.165122
> and I always wondered if wannier interpolations could help - we hadn't
> the time then to try that out.
>
> nicola
>
> >
> > , and
> > On 11/22/23 19:51, Megan Burrill wrote:
> >> Hi,
> >>
> >> This is a question which has been asked in years previously, but I did
> >> not find any recent answers. I am interested in NMR simulations using
> >> GIPAW of a metallic system, and was wondering if that has been
> >> implemented in Quantum Espresso. I appreciate any updates as to the
> >> status of metallic systems and the knight shift.
> >>
> >> Thank you,
> >> Megan Burrill
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> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, SNSF
> Head, Laboratory for Materials Simulations, Paul Scherrer Institut
> Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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