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@lists.quantum-espresso.org
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