[QE-users] NMR of Metallic Systems

[Megan Burrill]

Hi Davide,

Thanks for letting me know!

On Thu, Nov 23, 2023 at 9:22 AM DAVIDE CERESOLI <davide.ceresoli at cnr.it>
wrote:

> Dear Megan, the code calculates the orbital shift and it is included in
> the numbers. Only one term of the Knight shift is implemented, and I never
> reproduced the results of Mayeul. Idk. I'm afraid it is useless now.
> Best.
> D.
>
> Inviato da Outlook per Android <https://aka.ms/AAb9ysg>
> ------------------------------
> *From:* Megan Burrill <meganburrill at u.northwestern.edu>
> *Sent:* Thursday, November 23, 2023 4:17:42 PM
> *To:* Marzari Nicola <nicola.marzari at epfl.ch>; Quantum ESPRESSO users
> Forum <users at lists.quantum-espresso.org>
> *Cc:* DAVIDE CERESOLI <davide.ceresoli at cnr.it>
> *Subject:* Re: [QE-users] NMR of Metallic Systems
>
> 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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