<div dir="ltr"><div dir="ltr">Wow thanks Lurii for all these very helpful references and comments! I read the section in your thesis and looked at the references. By commenting out the part of the [r, V_nl] calculation in "compute_ppsi", I think I have narrowed down the issue to the calculation of this commutator. Attached are figures of velocity_{cv} with and without this commutator, along symmetry lines. Near the Gamma point (ik=31), a dip is seen in the figure with nonlocal part (in other calculations with USPP and PAW this discontinuity) is much more pronounced. </div><div>I will now need to look at the implementation of this part, but the implementation is quite complex with almost no comments. With your experience, do you have any idea or hunch why there is a problem in the calculation at the Gamma point? Can you refer me to references or a person that possibly can help?</div><div><br></div><div><div>Best regards,</div><div>Lun Yue</div><div>Louisiana State University</div></div><div><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"> <div>It is now clear to me that "bug" in QE is in the part </div></div><div dir="ltr"><div dir="ltr"><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Den fre. 15. maj 2020 kl. 04.13 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_-4270986808220265159gmail-m_2019766009742110166divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p><span style="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="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="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 style="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" target="_blank"><span style="color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif;font-size:12pt">J.
Tóbik</span></a><i><span style="color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif;font-size:12pt"> and </span></i></span><span style="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" target="_blank"><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="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;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 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;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="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="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="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="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;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif"> See also Eqs. (8) and (9) in </span></p>
<h5 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;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;color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif"><br>
</span></p>
<p><span style="font-size:12pt;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>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/" id="gmail-m_-4270986808220265159gmail-m_2019766009742110166LPlnk220027" target="_blank">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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<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" 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_-4270986808220265159gmail-m_2019766009742110166gmail-m_-1855310002212989845divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<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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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>
<div> </div>
</div>
<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_-4270986808220265159gmail-m_2019766009742110166gmail-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>
<div> </div>
</div>
<div>
<div dir="auto">
<div dir="auto">
<div style="font-family:sans-serif;font-size:12.8px" dir="auto">
<div style="margin:15px 0px">
<div>
<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>
</div>
</div>
</div>
<div style="height:0px"></div>
</div>
<br>
</div>
<div dir="auto"><br>
</div>
</div>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
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</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div></div>
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