<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">Thank you! <div>Randy</div><div><br><div>
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); 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; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); 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; -webkit-nbsp-mode: space; line-break: after-white-space;"><div>Randall Hall (he/him/his)<br>Lillian L.Y. Wang Yin, Ph.D. Endowed Professor of Chemistry<br>Dominican University of California<br>randall.hall@dominican.edu<br>220 Science Center<br>Phone: 415-482-1911<br>Fax: 415-482-1972</div><div><br></div></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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<div><br><blockquote type="cite"><div>On Nov 7, 2023, at 1:16 AM, Davide Ceresoli <davide.ceresoli@cnr.it> wrote:</div><br class="Apple-interchange-newline"><div><div>Found!<br><br>Please, edit file GIPAW/src/orthoatwfc1.f90 and change line 47 from:<br> call ortho_swfc(npw, normalize_only, natomwfc, wfcatom, swfcatom)<br>to:<br> call ortho_swfc(npw, normalize_only, natomwfc, wfcatom, swfcatom, .FALSE.)<br><br>and recompile gipaw. I will commit this change in the git repo shortly.<br><br>Best wishes,<br>D.<br><br><br><br><br>On 11/6/23 00:16, Randall Hall wrote:<br><blockquote type="cite">Dear Davide,<br> Hopefully I am replying to the correct email address. The files I am sending are are a modification of an input file studying a ZnO surface with a bound organic molecule, with has the segmentation error. For simplicity, I removed all atoms except a single Zn atom and left all other parameters untouched. I attach 5 files<br>1. trial.epr.scf.withoutDFT+U.in, the input file with the Hubbard DFT+U lines commented out<br>!HUBBARD (ortho-atomic)<br> !U Zn-3d 5.2<br>2. trial.epr.scf.withDFT+U.in, the input file using the Hubb ard DFT+U lines<br>3. trial.epr.withoutDFT+U.out, the output file that runs succesfully<br>4. trial.epr.withoutDFT+U.out, the output file that stops during gipaw. I appended the system error message to this file<br>5. trial.epr.gtensor.in, the input file for gipaw.<br>The job is run on 40 cores using the intel compiler to make qe and gipaw.<br>Please let me know if you have any questions and thank you.<br>Randy<br>Randall Hall (he/him/his)<br>Lillian L.Y. Wang Yin, Ph.D. Endowed Professor of Chemistry<br>Dominican University of California<br>randall.hall@dominican.edu<br>220 Science Center<br>Phone: 415-482-1911<br>Fax: 415-482-1972<br><blockquote type="cite">On Nov 5, 2023, at 5:15 AM, Davide Ceresoli <davide.ceresoli@cnr.it> wrote:<br><br>Dear Randall,<br>it should work with DFT+U. Please, send the input files,<br>I'll have a look.<br><br>Best,<br>D.<br><br>On 11/4/23 15:53, Randall Hall wrote:<br><blockquote type="cite">Greetings,<br>I am trying to use gipaw to calculate the g-tensor for a system with Zn atoms using DFT + U and QE 7.2. If I use the Hubbard U I get a segmentation error at line 389 in orthoatwfc.f90. If I do not use DFT+U the job runs fine. I can send input/output files, but before I go further — should gipaw work with DFT + U?<br>Randy<br>Randall Hall (he/him/his)<br>Lillian L.Y. Wang Yin, Ph.D. Endowed Professor of Chemistry<br>Dominican University of California<br>randall.hall@dominican.edu <mailto:randall.hall@dominican.edu><br>220 Science Center<br>Phone: 415-482-1911<br>Fax: 415-482-1972<br></blockquote>_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people and expresses its concerns about the devastating<br>effects that the Russian military offensive has on their<br>country and on the free and peaceful scientific, cultural,<br>and economic cooperation amongst peoples<br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br>users mailing list users@lists.quantum-espresso.org<br>https://lists.quantum-espresso.org/mailman/listinfo/users<br></blockquote></blockquote><br>-- <br>+--------------------------------------------------------------+<br> Davide Ceresoli<br> CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)<br> c/o University of Milan, via Golgi 19, 20133 Milan, Italy<br> Email: davide.ceresoli@cnr.it<br> Phone: +39-02-50314276, +39-347-1001570 (mobile)<br> Skype: dceresoli<br> Website: http://sites.google.com/site/dceresoli/<br>+--------------------------------------------------------------+<br>_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people and expresses its concerns about the devastating<br>effects that the Russian military offensive has on their<br>country and on the free and peaceful scientific, cultural,<br>and economic cooperation amongst peoples<br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br>users mailing list users@lists.quantum-espresso.org<br>https://lists.quantum-espresso.org/mailman/listinfo/users</div></div></blockquote></div><br></div></body></html>