[QE-users] NMR of Metallic Systems

[Nicola Marzari]

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