[QE-users] NMR of Metallic Systems

[DAVIDE CERESOLI]

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.

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________________________________
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<mailto: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<http://www.max-centre.eu>)
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