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<p>Dear Sergey,</p>
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<p>Try to increase the value of "eps" in PW/src/d_matrix.f90 and then recompile pw.x and hp.x and try again.</p>
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<p>HTH</p>
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<p>Iurii</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">Theory and Simulation of Materials (THEOS)</span></font></div>
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<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font color="808080" style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Sergey Lisenkov <proffess@yandex.ru><br>
<b>Sent:</b> Friday, January 28, 2022 11:59:22 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] A problem with U calculation (HP code)</font>
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<div>Hello,</div>
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<div>I'm computing a U value using HP code for ferromagnetic insulator. After 2 SCF procedures, I'm running HP code, there are 6 q points. When half of the job is done (3 q points), I got this error:</div>
<div>.....</div>
<div>highest occupied, lowest unoccupied level (ev): 8.9241 9.4470</div>
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<div> Writing all to output data dir ./tmp/HP/PLASTIC.save/</div>
<div> Done!</div>
<div> </div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine d_matrix (2):</div>
<div> D_S (l=3) for this symmetry operation is not orthogonal</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<div> stopping ...</div>
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<div>Is it something easy to fix?</div>
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<div>Thank you,</div>
<div> Sergey</div>
<div>USF</div>
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