<div dir="ltr">Dear Lurii,<div><br></div><div>I was wondering whether you have any reference on how the momentum matrix element is implemented in QE? </div><div>Obviously the PP/src/compute_ppsi.f90 routine is crucial, but I dunno which formula is used there. A reference to a paper would be greatly appreciated!</div><div><br></div><div>Best regards,</div><div>Lun Yue</div><div>Louisiana State University</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Den ons. 13. maj 2020 kl. 03.06 skrev Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>>:<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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<p><span>> I encounter this error: 'Error in routine write_p_avg (1): write_p_avg not working with LDA+U'.</span><br>
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<p>The LDA+U does not work in this case because there is a missing term, see Eq. (53) in PRB 101, 064305 (2020).</p>
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<p><span>> Is there a way to circumvent this on Quantum Espresso?</span></p>
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<p><span>I do not know any apart from adding the missing term.</span></p>
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<p><span>Iurii</span><br>
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<div id="gmail-m_1601514517247951845divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Shivesh Sivakumar <<a href="mailto:shiveshsivakumar@gmail.com" target="_blank">shiveshsivakumar@gmail.com</a>><br>
<b>Sent:</b> Wednesday, May 13, 2020 8:14:25 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> [QE-users] Momentum matrix element on PBE+U</font>
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<div dir="ltr">Hello users,<br>
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Sorry for the repost, but I think my question went unnoticed. </div>
<div dir="ltr">Is there a way to calculate the momentum matrix element in PBE+U on QE? I encounter this error: 'Error in routine write_p_avg (1): write_p_avg not working with LDA+U'. Is there a way to circumvent this on Quantum Espresso?<br>
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Best,
<div dir="auto">Shivesh Sivakumar</div>
<div dir="auto">University of Washington</div>
<div dir="auto">Seattle-WA, 98105</div>
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