*To:* Marzari Nicola ; Quantum ESPRESSO users
> Forum
> *Cc:* DAVIDE CERESOLI
> *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 wil
Forum
> *Cc:* DAVIDE CERESOLI
> *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 s
/AAb9ysg>
From: Megan Burrill
Sent: Thursday, November 23, 2023 4:17:42 PM
To: Marzari Nicola ; Quantum ESPRESSO users Forum
Cc: DAVIDE CERESOLI
Subject: Re: [QE-users] NMR of Metallic Systems
Hi Nicola and Davide,
Thank you for your responses! So would I be correct in un
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
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
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
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
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
sys
