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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="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif"><b>发件人:</b> users <users-bounces@lists.quantum-espresso.org> 代表 Paolo Giannozzi <p.giannozzi@gmail.com><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">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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<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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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