<div dir="ltr"><div dir="ltr"><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 15 Feb 2022 at 18:40, Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@sorbonne-universite.fr">lorenzo.paulatto@sorbonne-universite.fr</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"><div>Thank you Prasenjit, I tested it and it seems correct. I also fixeda couple of bugs in plotbands.</div><br><div>Do you want to do a pull request yourself for the file ? (In that case I'ld ask you to remove the debug lines) or should I take care to do it?</div><br></blockquote><div><br></div><div>Thanks Lorenzo. I think the simplest thing will be that you please go ahead and take care of it.</div><div><br></div><div>With regards,</div><div>Prasenjit</div><div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>thank you again</div><br><div><u></u>Dr. Lorenzo Paulatto<br>IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>phone: +33 (0)1 442 79822 / skype: paulatz<br><a href="http://www.impmc.upmc.fr/~paulatto/" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a> - <a href="https://anharmonic.github.io/" target="_blank">https://anharmonic.github.io/</a><br>23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<u></u></div><div>On Feb 15 2022, at 7:29 am, Prasenjit Ghosh <<a href="mailto:prasenjit.jnc@gmail.com" target="_blank">prasenjit.jnc@gmail.com</a>> wrote:</div><blockquote><div><div>Dear Lorenzo and others,</div><div><br></div><div>I think there is a bug in the above subroutine when either nqx1, nqx2 and nqx3, or all of them are greater than 1. The example does not work with the original version of the code because a lot of k-points with coordinates (0,0,0 are generated as shown below:</div><div><br></div><div><div> k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.5000000</div><div> k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 1.5000000</div><div> k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000</div><div> k( 4) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000</div><div> k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000</div><div> k( 6) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000</div><div> k( 7) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000</div><div> k( 8) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000</div><div> k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000</div></div><div><br></div><div><div>In the above list, k-points #3 to #7 are all (0, 0,0). Because of this, when running the bands.x code, it complains and stops.</div></div><div><br></div><div><div>I was working with QE-6.8. The same problem I think persists also in 7.0.</div></div><div> </div><div>In line 89 of the subroutine, the value of the counter 'iq' seems to be wrongly initialized. With this the array elements are wrongly assigned in xk(:,ik). The correct one should be:</div><div><br></div><div>iq=nkstot_old</div><div><br></div><div>Further the array elements of 'wk', corresponding to the additional k-points also need to be set to zero. This can be done right after line 98 by adding the following line:</div><div>wk(iq)=0.0d0</div><div><br></div><div>The modified subroutine is attached.</div><div><br></div><div>With regards,</div><div><div>Prasenjit</div></div><div><br></div><div><div><br></div><div>With regards,</div><div>Prasenjit</div><div>--</div><div><div><div>PRASENJIT GHOSH,</div><div>IISER Pune,</div><div>Dr. Homi Bhabha Road, Pashan</div><div>Pune, Maharashtra 411008, India</div><br><div>Phone: +91 (20) 2590 8203</div><div>Fax: +91 (20) 2589 9790</div></div></div></div></div><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)</div><div>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a></div><div><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote><img alt="Sent from Mailspring" width="0" height="0" style="border: 0px; width: 0px; height: 0px;" src="https://link.getmailspring.com/open/2F55062C-7DC8-47DD-9EFF-D793ED75DA16@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D">_______________________________________________<br>
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<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><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">PRASENJIT GHOSH,<br>IISER Pune,<br>Dr. Homi Bhabha Road, Pashan<br>Pune, Maharashtra 411008, India<br><br>Phone: +91 (20) 2590 8203<br>Fax: +91 (20) 2589 9790</div></div></div>