<div dir="ltr"><div class="gmail_default" style="font-family:arial,sans-serif">Hi Davide,</div><div class="gmail_default" style="font-family:arial,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,sans-serif">Thanks for letting me know!<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Nov 23, 2023 at 9:22 AM DAVIDE CERESOLI <<a href="mailto:davide.ceresoli@cnr.it">davide.ceresoli@cnr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div dir="auto">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.</div>
<div dir="auto">Best.</div>
<div dir="auto">D.</div>
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<div id="m_2714682698394573304divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Megan Burrill <<a href="mailto:meganburrill@u.northwestern.edu" target="_blank">meganburrill@u.northwestern.edu</a>><br>
<b>Sent:</b> Thursday, November 23, 2023 4:17:42 PM<br>
<b>To:</b> Marzari Nicola <<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>>; Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Cc:</b> DAVIDE CERESOLI <<a href="mailto:davide.ceresoli@cnr.it" target="_blank">davide.ceresoli@cnr.it</a>><br>
<b>Subject:</b> Re: [QE-users] NMR of Metallic Systems</font>
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<div style="font-family:arial,sans-serif">Hi Nicola and Davide,
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<div style="font-family:arial,sans-serif">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?</div>
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<div style="font-family:arial,sans-serif">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?
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<div style="font-family:arial,sans-serif">Thanks again,</div>
<div style="font-family:arial,sans-serif">Megan<br>
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<div dir="ltr">On Thu, Nov 23, 2023 at 5:08 AM Nicola Marzari via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>> wrote:<br>
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On 23/11/2023 12:03, Davide Ceresoli wrote:<br>
> Dear Megan,<br>
> the orbital shift is implemented, the Knight shift no. I can't<br>
> get it to converge with respect to k-points.<br>
> <br>
> Best,<br>
> Davide<br>
<br>
<br>
Spot on! We worked on this a long time ago -<br>
<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.76.165122" rel="noreferrer" target="_blank">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.76.165122</a><br>
and I always wondered if wannier interpolations could help - we hadn't <br>
the time then to try that out.<br>
<br>
nicola<br>
<br>
> <br>
> , and <br>
> On 11/22/23 19:51, Megan Burrill wrote:<br>
>> Hi,<br>
>><br>
>> This is a question which has been asked in years previously, but I did <br>
>> not find any recent answers. I am interested in NMR simulations using <br>
>> GIPAW of a metallic system, and was wondering if that has been <br>
>> implemented in Quantum Espresso. I appreciate any updates as to the <br>
>> status of metallic systems and the knight shift.<br>
>><br>
>> Thank you,<br>
>> Megan Burrill<br>
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