<div dir="ltr"><div>Set the correct symmetry, or switch it off</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Nov 22, 2019 at 1:39 PM Bin Shao <<a href="mailto:bshaonku@outlook.com">bshaonku@outlook.com</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">



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Dear Paolo,</div>
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How do deal with this error? Switch off the symmetry in the calculation?</div>
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Best,</div>
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Bin</div>
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<div id="gmail-m_-2204522271472133994divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif"><b>发件人:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> 代表 Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
<b>发送时间:</b> 星期五, 十一月 22, 2019 20:33<br>
<b>收件人:</b> Quantum ESPRESSO users Forum<br>
<b>主题:</b> Re: [QE-users] error in hp.x
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<div>This kind of errors is almost invariably due to "quasi-symmetric" crystal structures.</div>
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<div>Paolo<br>
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<div dir="ltr" class="gmail_attr">On Fri, Nov 22, 2019 at 3:25 AM Bin Shao <<a href="mailto:bshaonku@outlook.com" target="_blank">bshaonku@outlook.com</a>> wrote:<br>
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<span>Dear all,</span></div>
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<span>I would like to learn how to use the hp.x program to calculate Hubbard parameters. I successfully finished the examples in the tutorial. But when I tried with my inputs, an error pops up as follows. I attached my input and output files for the pw.x and
 hp.x. It would be very helpful if anyone could have a look. Thank you in advance. </span></div>
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Best,</div>
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Bin</div>
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<span> =-------------------------------------------------------------=<br>
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<div>     Calculation for q #   3 = (   0.3333333   0.5773499   0.0000000 )<br>
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<div>     =-------------------------------------------------------------=<br>
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<div>     Performing NSCF calculation at all points k and k+q...<br>
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<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
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<div>     Error in routine d_matrix (2):<br>
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<div>     D_S (l=1) for this symmetry operation is not orthogonal<br>
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<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
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<div>     stopping ...<br>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<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"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>