<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hi,<div class=""><br class=""><div class=""> I had a student ask me about doing Raman calculations on larger systems and I was curious about what are realistic size limits for calculations. I have done Raman calculations using Vasp/Phonopy/Phono3py so I have some ideas from there, but I was curious about other’s options before I get my feet wet using QE.</div><div class=""><br class=""></div><div class="">Best wishes,</div><div class=""> Paul<br class="">
<div><br class=""><blockquote type="cite" class=""><div class="">On Nov 29, 2022, at 22:55, Colonna Nicola (PSI) <<a href="mailto:nicola.colonna@psi.ch" class="">nicola.colonna@psi.ch</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta charset="UTF-8" class=""><div class="elementToProof" style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);">Dear Jacob,</div><div class="elementToProof" style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);"><br class=""></div><div class="elementToProof" style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);"> yes, you are correct.</div><div class="elementToProof" style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);"> The code was erroneously trying to write on file<span class="Apple-converted-space"> </span><span style="font-family: Cambria, Georgia, serif;" class="">nbnd</span><span class="Apple-converted-space"> </span>"wannier-like" objects that instead have and actual</div><div class="elementToProof" style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);"> dimension of<span class="Apple-converted-space"> </span><span style="font-family: Cambria, Georgia, serif;" class="">num_wann < nbnd</span><span class="Apple-converted-space"> </span>(exactly because of the disentanglement procedure, as you said).<span class="Apple-converted-space"> </span><br class=""></div><div class="elementToProof" style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);"> </div><div class="elementToProof" style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);">Best regards,</div><div class="elementToProof" style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);"><br class=""></div><div class="elementToProof" style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);">Nicola<span class="Apple-converted-space"> </span><br class=""></div><div class="elementToProof" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 10pt;" class=""><br class=""></div><div id="Signature" class=""><div class=""><div style="font-family: Tahoma; font-size: 13px;" class=""><div style="font-family: Tahoma; font-size: 13px;" class=""><div style="font-family: Tahoma; font-size: 13px;" class=""><div style="font-family: Tahoma; font-size: 13px;" class=""><div style="font-family: Tahoma; font-size: 13px;" class=""><div class=""><font face="Helvetica" class=""><span dir="ltr" id="divtagdefaultwrapper" style="font-size: 12pt;" class=""><span style="font-size: 13px;" class=""><span style="font-size: 13px;" class=""><span style="font-size: 13px;" class="">-----------------------------------------------------</span></span></span></span></font></div><font face="Helvetica" class=""></font><div class=""><font face="Helvetica" class=""><span dir="ltr" id="divtagdefaultwrapper" style="font-size: 12pt;" class=""><span style="font-size: 13px;" class=""><span style="font-size: 13px;" class=""><span style="font-size: 13px;" class=""><font class=""><span style="text-transform: none;" class=""><font class=""><font class=""><span style="font-weight: normal;" class="">PAUL SCHERRER INSTITUT</span></font></font></span></font></span></span></span></span></font></div><font face="Helvetica" class=""></font><div class=""><font face="Helvetica" class=""><span dir="ltr" id="divtagdefaultwrapper" style="font-size: 12pt;" class=""><span style="font-size: 13px;" class=""><span style="font-size: 13px;" class=""><span style="font-size: 13px;" class=""></span></span></span></span></font></div><font face="Helvetica" class=""><span dir="ltr" id="divtagdefaultwrapper" style="font-size: 12pt;" class=""><span style="font-size: 13px;" class=""><span style="font-size: 13px;" class=""><span style="font-size: 13px;" class="">Nicola S. Colonna</span></span></span></span><br class=""></font><font size="3" face="Calibri,Helvetica,sans-serif" style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont;" class=""><span dir="ltr" id="divtagdefaultwrapper" style="font-size: 12pt;" class=""><font size="1" face="Tahoma" style="font-family: Tahoma, serif, EmojiFont;" class=""><span style="font-size: 13px;" class=""><font size="1" face="Tahoma" style="font-family: Tahoma, serif, EmojiFont;" class=""><span style="font-size: 13px;" class=""><font size="1" face="Tahoma" style="font-family: Tahoma, serif, EmojiFont;" class=""><span style="font-size: 13px;" class=""><font face="Helvetica" class=""><span style="text-transform: none;" class=""><font class=""><font class=""><font face="Helvetica" style="font-family: Helvetica, serif, EmojiFont;" class=""><span style="font-weight: normal;" class=""><font face="Helvetica" class=""></font><div style="text-indent: 0px;" class=""><font face="Helvetica" class="">WHGA/150<br class="">CH-5232 Villigen-PSI</font></div></span></font></font></font></span></font></span></font></span></font></span></font></span></font></div></div></div></div></div></div></div></div><div id="appendonsend" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""></div><hr tabindex="-1" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; display: inline-block; width: 1054.46875px;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class=""></span><div id="divRplyFwdMsg" dir="ltr" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">From:</b><span class="Apple-converted-space"> </span>developers <<a href="mailto:developers-bounces@lists.quantum-espresso.org" class="">developers-bounces@lists.quantum-espresso.org</a>> on behalf of Jacob Williams <<a href="mailto:jacob.z.williams@duke.edu" class="">jacob.z.williams@duke.edu</a>><br class=""><b class="">Sent:</b><span class="Apple-converted-space"> </span>Sunday, 27 November 2022 22:30<br class=""><b class="">To:</b><span class="Apple-converted-space"> </span>General discussion list for Quantum ESPRESSO developers <<a href="mailto:developers@lists.quantum-espresso.org" class="">developers@lists.quantum-espresso.org</a>><br class=""><b class="">Subject:</b><span class="Apple-converted-space"> </span>Re: [QE-developers] Segmentation fault in wann2kcw</font><div class=""> </div></div><div lang="EN-US" link="#0563C1" vlink="#954F72" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word;" class=""><div class="x_WordSection1"><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span style="font-family: "CMU Bright Roman";" class="">Dear Nicola,</span></div><p class="x_MsoNormal" style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;"><span style="font-family: "CMU Bright Roman";" class=""> </span></p><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span style="font-family: "CMU Bright Roman";" class="">This patch worked perfectly! Thanks so much for your prompt response. Out of curiosity, is this bug due to a miscommunication stemming from excluded bands or disentanglement—since nbnd (from PWSCF) and the “effective_nbnd”==num_wann differ?</span></div><p class="x_MsoNormal" style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;"><span style="font-family: "CMU Bright Roman";" class=""> </span></p><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span style="font-family: "CMU Bright Roman";" class="">Sincerely yours,</span></div><p class="x_MsoNormal" style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;"><span style="font-family: "CMU Bright Roman";" class=""> </span></p><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span style="font-family: "CMU Bright Roman";" class="">Jacob Williams</span></div><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span style="font-family: "CMU Bright Roman";" class="">Ph.D. candidate, Yang group</span></div><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span style="font-family: "CMU Bright Roman";" class="">Duke University Department of Chemistry</span><span style="font-family: "CMU Bright Roman";" class=""></span></div></div><p class="x_MsoNormal" style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;"><span style="font-family: "CMU Bright Roman";" class=""> </span></p><div style="border-style: solid none none; border-top-width: 1pt; border-top-color: rgb(181, 196, 223); padding: 3pt 0in 0in;" class=""><p class="x_MsoNormal" style="margin: 0in 0in 12pt; font-size: 11pt; font-family: Calibri, sans-serif;"><b class=""><span style="font-size: 12pt;" class="">From:<span class="Apple-converted-space"> </span></span></b><span style="font-size: 12pt;" class="">developers <<a href="mailto:developers-bounces@lists.quantum-espresso.org" class="">developers-bounces@lists.quantum-espresso.org</a>> on behalf of Colonna Nicola (PSI) <<a href="mailto:nicola.colonna@psi.ch" class="">nicola.colonna@psi.ch</a>><br class=""><b class="">Date:<span class="Apple-converted-space"> </span></b>Friday, November 25, 2022 at 8:28 AM<br class=""><b class="">To:<span class="Apple-converted-space"> </span></b><a href="mailto:developers@lists.quantum-espresso.org" class="">developers@lists.quantum-espresso.org</a> <<a href="mailto:developers@lists.quantum-espresso.org" class="">developers@lists.quantum-espresso.org</a>><br class=""><b class="">Subject:<span class="Apple-converted-space"> </span></b>Re: [QE-developers] Segmentation fault in wann2kcw</span></p></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">Dear Jacob,</span></div></div><div class=""><p class="x_MsoNormal" style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;"><span style="font-size: 10pt;" class=""> </span></p></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> Thanks for reporting this. It's a (known) bug. It will be fixed in the next official release of KCW.</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> In the meanwhile, please try the following patch:</span></div></div><div class=""><p class="x_MsoNormal" style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;"><span style="font-size: 10pt;" class=""> </span></p></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">diff --git a/KCW/src/kcw_io_new.f90 b/KCW/src/kcw_io_new.f90</span></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">index 379114d30..da248ec23 100644</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">--- a/KCW/src/kcw_io_new.f90</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">+++ b/KCW/src/kcw_io_new.f90</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">@@ -516,7 +516,7 @@ MODULE io_kcw</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> !</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> IF ( my_bgrp_id == root_bgrp_id ) CALL write_wfc( iunpun, &</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> filename, root_bgrp, intra_bgrp_comm, ik_g, tpiba*xk(:,ik), &</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">- ispin, nspin, evc0, npw_g, gamma_only, nbnd, &</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">+ ispin, nspin, evc0, npw_g, gamma_only, num_wann, &</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> igk_l2g_kdip(:), ngk(ik), tpiba*bg(:,1), tpiba*bg(:,2), &</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> tpiba*bg(:,3), mill_k, 1.D0 )</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> !</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">@@ -633,6 +633,7 @@ MODULE io_kcw</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> USE mp, ONLY : mp_sum, mp_max</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> USE io_base, ONLY : read_wfc</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> USE lsda_mod, ONLY : nspin, isk, nspin</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">+ USE control_kcw, ONLY : num_wann</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> !</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> IMPLICIT NONE</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> !</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">@@ -722,7 +723,7 @@ MODULE io_kcw</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> ! ... here one should check for consistency between what is read</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> ! ... and what is expected</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> !</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">- IF ( nbnd_ < nbnd ) THEN</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">+ IF ( nbnd_ < num_wann ) THEN</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> WRITE (msg,'("The number of bands for this run is",I6,", but only",&</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> & I6," bands were read from file")') nbnd, nbnd_ </span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class=""> CALL errore ('pw_restart - read_collected_wfc', msg, 1 )</span></div></div></div><div class=""><p class="x_MsoNormal" style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;"><span style="font-size: 10pt;" class=""> </span></p></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">Please let me know if this fixes the issue.</span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">Best REgards,</span></div></div><div class=""><p class="x_MsoNormal" style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;"><span style="font-size: 10pt;" class=""> </span></p></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class=""><span style="font-size: 10pt;" class="">Nicola Colonna</span></div></div><div class=""><div class=""><p class="x_MsoNormal" style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;"><span style="font-size: 10pt;" class=""> </span></p></div><div id="x_Signature" class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span style="font-size: 10pt; font-family: Helvetica;" class="">-----------------------------------------------------</span><span style="font-size: 10pt; font-family: Tahoma, sans-serif;" class=""></span></div></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span style="font-size: 10pt; font-family: Helvetica;" class="">PAUL SCHERRER INSTITUT</span><span style="font-size: 10pt; font-family: Tahoma, sans-serif;" class=""></span></div></div><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span style="font-size: 10pt; font-family: Helvetica;" class="">Nicola S. Colonna<br class=""><br class=""><span style="" class=""></span></span></div><div class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span style="font-size: 10pt; font-family: Helvetica;" class="">WHGA/150<br class="">CH-5232 Villigen-PSI</span></div></div></div></div></div></div></div></div></div></div><div class="x_MsoNormal" align="center" style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif; text-align: center;"><hr size="0" width="100%" align="center" class=""></div><div id="x_divRplyFwdMsg" class=""><div style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;" class=""><b class=""><span style="" class="">From:</span></b><span style="" class=""><span class="Apple-converted-space"> </span>developers <<a href="mailto:developers-bounces@lists.quantum-espresso.org" class="">developers-bounces@lists.quantum-espresso.org</a>> on behalf of Jacob Williams <<a href="mailto:jacob.z.williams@duke.edu" class="">jacob.z.williams@duke.edu</a>><br class=""><b class="">Sent:</b><span class="Apple-converted-space"> </span>Wednesday, 23 November 2022 15:20<br class=""><b class="">To:</b><span class="Apple-converted-space"> </span><a href="mailto:developers@lists.quantum-espresso.org" class="">developers@lists.quantum-espresso.org</a> <<a href="mailto:developers@lists.quantum-espresso.org" class="">developers@lists.quantum-espresso.org</a>><br class=""><b class="">Subject:</b><span class="Apple-converted-space"> </span>[QE-developers] Segmentation fault in wann2kcw</span></div><div class=""><p class="x_MsoNormal" style="margin: 0in; font-size: 11pt; font-family: Calibri, sans-serif;"> </p></div></div><div class=""><div class=""><div style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;" class=""><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class="">Dear all,</span></div><p class="x_xmsonormal" style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;"><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class=""> </span></p><div style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;" class=""><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class="">I’ve run into a problem with segfaults in the part of KCW::wann2kcw that writes the rotated wavefunction for molecules in a supercell. The problem seems to occur when the cell size is big enough.</span></div><p class="x_xmsonormal" style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;"><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class=""> </span></p><div style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;" class=""><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class="">Here I ran water with 4 occupied and 3 empty bands (disentangled from 14 nscf bands), in PBE with optimized norm-conserving Vanderbilt pseudopotentials (sr correction). The ecutwfc = 100 Ry, and unit cell size is 15 angstroms (ibrav = 1).</span></div><p class="x_xmsonormal" style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;"><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class=""> </span></p><div style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;" class=""><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class="">Any help in understanding the origin of this segfault would be appreciated! Thank you in advance.</span></div><p class="x_xmsonormal" style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;"><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class=""> </span></p><div style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;" class=""><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class="">Here is the stack trace (Intel compiler and MKL, MPI but no OpenMP, Linux machine):</span></div><div style="margin: 0in; font-size: 10.5pt; font-family: Menlo;" class=""><span class="x_xs1">forrtl: severe (174): SIGSEGV, segmentation fault occurred</span></div><div style="margin: 0in; font-size: 10.5pt; font-family: Menlo;" class=""><span class="x_xs1">Image</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">PC</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Routine</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Line</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Source</span><span class="x_xapple-converted-space"> </span></div><div style="margin: 0in; font-size: 10.5pt; font-family: Menlo;" class=""><span class="x_xs1">kcw.x</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">0000000000F5FE9A</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown<span class="Apple-converted-space"> </span></span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown</span></div><div style="margin: 0in; font-size: 10.5pt; font-family: Menlo;" class=""><span class="x_xs1">libpthread-2.28.s</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">00007FCEC88E0730</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown<span class="Apple-converted-space"> </span></span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown</span></div><div style="margin: 0in; font-size: 10.5pt; font-family: Menlo;" class=""><span class="x_xs1">kcw.x</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">00000000009E46CD</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">mp_wave_mp_mergew<span class="Apple-converted-space"> </span></span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">102</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">mp_wave.f90</span></div><div style="margin: 0in; font-size: 10.5pt; font-family: Menlo;" class=""><span class="x_xs1">kcw.x</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">00000000008F4B96</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">io_base_mp_write_<span class="Apple-converted-space"> </span></span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">176</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">io_base.f90</span></div><div style="margin: 0in; font-size: 10.5pt; font-family: Menlo;" class=""><span class="x_xs1">kcw.x</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">00000000004329CB</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">io_kcw_mp_write_m<span class="Apple-converted-space"> </span></span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">517</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">kcw_io_new.f90</span></div><div style="margin: 0in; font-size: 10.5pt; font-family: Menlo;" class=""><span class="x_xs1">kcw.x</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">00000000004072D0</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">wann2kcw_</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">30</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">wann2kcw.f90</span></div><div style="margin: 0in; font-size: 10.5pt; font-family: Menlo;" class=""><span class="x_xs1">kcw.x</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">000000000040721B</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">MAIN__<span class="Apple-converted-space"> </span></span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">49</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">kcw.f90</span></div><div style="margin: 0in; font-size: 10.5pt; font-family: Menlo;" class=""><span class="x_xs1">kcw.x</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">0000000000407162</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown<span class="Apple-converted-space"> </span></span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown</span></div><div style="margin: 0in; font-size: 10.5pt; font-family: Menlo;" class=""><span class="x_xs1">libc-2.28.so<span class="Apple-converted-space"> </span></span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">00007FCEC85AD09B</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">__libc_start_main<span class="Apple-converted-space"> </span></span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown</span></div><div style="margin: 0in; font-size: 10.5pt; font-family: Menlo;" class=""><span class="x_xs1">kcw.x</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">000000000040706A</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown<span class="Apple-converted-space"> </span></span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown</span><span class="x_xapple-converted-space"> <span class="Apple-converted-space"> </span></span><span class="x_xs1">Unknown</span></div><p class="x_xmsonormal" style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;"><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class=""> </span></p><p class="x_xmsonormal" style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;"><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class=""> </span></p><div style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;" class=""><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class="">Sincerely yours,</span></div><p class="x_xmsonormal" style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;"><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class=""> </span></p><div style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;" class=""><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class="">Jacob Williams</span></div><div style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;" class=""><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class="">Ph.D. candidate, Yang group</span></div><div style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;" class=""><span style="font-size: 11pt; font-family: "CMU Bright Roman";" class="">Duke University Department of Chemistry</span></div></div></div></div></div><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">________________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">The Quantum ESPRESSO community stands by the Ukrainian people</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">and expresses its concerns about the devastating effects that</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">the Russian military offensive has on their country and on the</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">free and peaceful scientific, cultural, and economic cooperation</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">amongst peoples.</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">developers mailing list</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class=""><a href="mailto:developers@lists.quantum-espresso.org" class="">developers@lists.quantum-espresso.org</a></span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/developers" class="">https://lists.quantum-espresso.org/mailman/listinfo/developers</a></span></div></blockquote></div><br class=""></div></div></body></html>