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<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> Did you mean [J. Chem. Phys. 120, 9935 (2004)] by Toby and Dal Corso?</span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><br>
</span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">The
correct reference (without mistakes</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">) is this: </span></span><span class="contrib-author" style="caret-color: rgb(119, 119, 119); color: rgb(119, 119, 119); font-family: Montserrat, sans-serif; font-size: 14px;"><a href="https://aip.scitation.org/author/T%C3%B3bik%2C+Jaroslav" style="background-color: transparent; color: rgb(119, 119, 119); text-decoration: none;"><span style="color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">J.
Tóbik</span></a><i class="pubContent-comma"><span style="color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;"> and </span></i></span><span class="contrib-author" style="caret-color: rgb(119, 119, 119); color: rgb(119, 119, 119); font-family: Montserrat, sans-serif; font-size: 14px;"><a href="https://aip.scitation.org/author/Dal+Corso%2C+Andrea" style="background-color: transparent; color: rgb(119, 119, 119); text-decoration: none;"><span style="color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">A.
Dal Corso</span></a><span style="color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">, </span></span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">J. Chem. Phys. </span><b style="font-size: 12pt; font-family: Montserrat, sans-serif;"><span style="color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">120</span></b><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">,
9934 (2004).</span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><br>
</span></p>
<p><font color="#212121" face="wf_segoe-ui_normal, Segoe UI, Segoe WP, Tahoma, Arial, sans-serif, serif, EmojiFont"><span style="caret-color: rgb(33, 33, 33); font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">See Eq. (7) in this
paper, which is for the ultra-soft pseudos. For norm-concerning pseudos, see Eq. (14) in </span></font><span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">S. Baroni and R. Resta, </span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">Phys.
Rev. B</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);"> </span><span style="font-size: 12pt; box-sizing: border-box; font-weight: 700; line-height: inherit; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">33</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">,
7017 (1986).</span></p>
<h5 class="authors" style="box-sizing: border-box; margin: 0.2rem 0px 2px; padding: 0px; color: rgb(85, 85, 85); font-family: "Proxima Nova", "Helvetica Neue", Helvetica, Helvetica, Arial, sans-serif; font-weight: 400; line-height: 1; text-rendering: optimizeLegibility; font-size: 1.14286rem;">
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);"></span></h5>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><br>
</span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> 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?</span><br>
</p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><br>
</span></p>
<p><font color="#212121" face="wf_segoe-ui_normal, Segoe UI, Segoe WP, Tahoma, Arial, sans-serif, serif, EmojiFont"><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Let me try to explain for the corn-conserving
case, which is simpler. The routine "</span></font><span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">compute_ppsi" has </span><span style="color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">p
- i [x, V_{nl}], where p is the momentum and </span><span style="caret-color: rgb(86, 32, 244); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">V_{nl} is the nonlocal part of the pseudopotential. See the right-hand side of
Eq. (15) in </span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">Phys. Rev. B</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);"> </span><span style="font-size: 12pt; box-sizing: border-box; font-weight: 700; line-height: inherit; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">33</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">,
7017 (1986).</span><span style="font-size: 12pt; caret-color: rgb(86, 32, 244); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;"> See also Eqs. (8) and (9) in </span></p>
<h5 class="authors" style="box-sizing: border-box; margin: 0.2rem 0px 2px; padding: 0px; color: rgb(85, 85, 85); font-family: "Proxima Nova", "Helvetica Neue", Helvetica, Helvetica, Arial, sans-serif; font-weight: 400; line-height: 1; text-rendering: optimizeLegibility; font-size: 1.14286rem;">
<span style="color: rgb(0, 0, 0); font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">A. Marini</span><span style="color: rgb(0, 0, 0); font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">, G. Onida, and R. Del Sole, </span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Phys.
Rev. B</span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;"> </span><span style="font-size: 12pt; box-sizing: border-box; font-weight: 700; line-height: inherit; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">64</span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">,
195125</span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;"> (2001).</span></h5>
<p><span style="font-size: 12pt; caret-color: rgb(86, 32, 244); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;"><br>
</span></p>
<p><span style="font-size: 12pt; caret-color: rgb(86, 32, 244); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">So actually the code computes not only the matrix element of the momentum p, but also it contains an </span><font face="Arial, Helvetica, sans-serif"><span style="caret-color: rgb(86, 32, 244);">extra contribution
due to the non-local part of the pseudopotential. In the DFT+U case, there is yet another term given by Eq. (53) in </span></font><span style="color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">Phys. Rev. B </span><span style="color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt; box-sizing: border-box; font-weight: 700; line-height: inherit;">101</span><span style="color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">,
064305 (2020). </span></p>
<p><span style="color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;"><br>
</span></p>
<p><span style="color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">Finally, some related discussion about this (how to compute an electron velocity using these "tricks") is given in Sec. 6.1.3(a) of my PhD thesis: </span><span style="font-size: 12pt;"><a href="https://pastel.archives-ouvertes.fr/pastel-00823758/" class="OWAAutoLink" id="LPlnk220027" previewremoved="true">https://pastel.archives-ouvertes.fr/pastel-00823758/</a></span></p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii</p>
<p><br>
</p>
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Dr. Iurii Timrov<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of L Y <xifntx@gmail.com><br>
<b>Sent:</b> Thursday, May 14, 2020 9:15:47 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Momentum matrix element on PBE+U</font>
<div> </div>
</div>
<div>
<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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<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
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Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
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<div id="gmail-m_-1855310002212989845divRplyFwdMsg" 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 lot fun <<a href="mailto:xifntx@gmail.com" target="_blank">xifntx@gmail.com</a>><br>
<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>
<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">
<div>
<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">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
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<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>
<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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