<div dir="ltr"><div>This kind of errors is almost invariably due to "quasi-symmetric" crystal structures.</div><div><br></div><div>Paolo<br></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Nov 22, 2019 at 3:25 AM 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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<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> </span></div>
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<span> =-------------------------------------------------------------=<br>
</span>
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<div>     Calculation for q #   3 = (   0.3333333   0.5773499   0.0000000 )<br>
</div>
<div><br>
</div>
<div>     =-------------------------------------------------------------=<br>
</div>
<div><br>
</div>
<div>     Performing NSCF calculation at all points k and k+q...<br>
</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div>     Error in routine d_matrix (2):<br>
</div>
<div>     D_S (l=1) for this symmetry operation is not orthogonal<br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div><br>
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<div>     stopping ...<br>
</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
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<span></span><br>
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<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>