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<p><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Dear </span><span style="color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif; font-size:12pt">Randy,</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>
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<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; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Are you using the new Hubbard
input syntax (see q-e/Doc/Hubbard_input</span><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">)?</span></span></p>
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<p><span style="color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif; font-size:12pt">Greetings,</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">Iurii</span></font></p>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Davide Ceresoli <davide.ceresoli@cnr.it><br>
<b>Sent:</b> Sunday, November 5, 2023 2:15:59 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] gipaw + hubbard + qe-7.2 question</font>
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<div class="PlainText">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>
> Greetings,<br>
> I am trying to use gipaw to calculate the g-tensor for a system with Zn atoms <br>
> using DFT + U and QE 7.2. If I use the Hubbard U I get a segmentation error at
<br>
> line 389 in orthoatwfc.f90. If I do not use DFT+U the job runs fine. I can <br>
> send input/output files, but before I go further — should gipaw work with DFT + U?<br>
> Randy<br>
> <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 <<a href="mailto:randall.hall@dominican.edu">mailto:randall.hall@dominican.edu</a>><br>
> 220 Science Center<br>
> Phone: 415-482-1911<br>
> Fax: 415-482-1972<br>
> <br>
> <br>
> <br>
> <br>
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