<div dir="ltr">Dear Lurii,<div><br></div><div>Thank you for the quick response!</div><div>Did you mean [J. Chem. Phys. 120, 9935 (2004)] by Toby and Dal Corso? I could not find an expression for the momentum matrix element in that reference, I think that reference is only about the extra term involving the ultrasoft pseudopotential?</div><div>I ask because I have calculated the momentum matrix elements between valence and conduction bands along symmetry lines in MgO. Everything seems OK, except the fact that there is a noticeable discontinuity of the matrix element at the Gamma point. I did extensive debugging, but could find anything wrong (the band energies are fine and continuous without discontinuity). I suspect I need to do something special for the momentum matrix element, but I cannot figure out the expression.</div><div><br></div><div><div>Best regards,</div><div>Lun Yue</div><div>Louisiana State University</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Den tor. 14. maj 2020 kl. 11.55 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>Dear Lun Yue,</p>
<p><br>
</p>
<p>The reference is written in the header of that routine.</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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<b>Sent:</b> Thursday, May 14, 2020 6:45:16 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Momentum matrix element on PBE+U</font>
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<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" target="_blank">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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<div id="gmail-m_-1855310002212989845gmail-m_1601514517247951845divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p><span>> I encounter this error: 'Error in routine write_p_avg (1): write_p_avg not working with LDA+U'.</span><br>
</p>
<p><br>
</p>
<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>
<p><br>
</p>
<p><span>> Is there a way to circumvent this on Quantum Espresso?</span></p>
<p><span><br>
</span></p>
<p><span>I do not know any apart from adding the missing term.</span></p>
<p><span><br>
</span></p>
<p><span>Iurii</span><br>
</p>
<p><br>
</p>
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<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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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>
<br>
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>
<br>
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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