[QE-users] NMR of Metallic Systems

[Megan Burrill]

Hi Davide,

I have been starting to use gipaw, and was wondering if you could answer
some questions about the importance of having the gipaw correction in the
pseudopotential. My understanding is that it is required to enforce the
periodic boundary condition, but I have noticed in a few publications that
people are using pseudopotentials which have "has_gipaw = F". I was
wondering if in newer versions of the code, this correction is made without
the pseudopotential having the gipaw correction in it, or if this is still
needed. My system contains Sr, which you do not have a pseudopotential for,
which is why I am looking around for alternative pseudos. Thanks for the
support!

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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