<div dir="ltr"><div>Thank you for reporting this. It was a rather funny bug due to the way character variables are read by FoX (with the old format there was no such problem). There is a workaround available in the development version. You may also try the attached patch that hopefully fixes the bug for good.</div><div><br></div><div>Paolo</div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Dec 13, 2018 at 9:52 AM Davide Sangalli <<a href="mailto:davide.sangalli@gmail.com">davide.sangalli@gmail.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"><div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Dear pw users,</div><div>I recently tried to run projwfc.x on three systems with SOC and systematically run into the following error:</div><div><br></div><div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine d_matrix_so (7):<br>     D_S (j=1/2) <span class="gmail-m_-2756643371881059387m_94754221507729258m_1426920682240473270m_-118291583349210998gmail-il">for</span> <span class="gmail-m_-2756643371881059387m_94754221507729258m_1426920682240473270m_-118291583349210998gmail-il">this</span> <span class="gmail-m_-2756643371881059387m_94754221507729258m_1426920682240473270m_-118291583349210998gmail-il">symmetry</span> <span class="gmail-m_-2756643371881059387m_94754221507729258m_1426920682240473270m_-118291583349210998gmail-il">operation</span> <span class="gmail-m_-2756643371881059387m_94754221507729258m_1426920682240473270m_-118291583349210998gmail-il">is</span> <span class="gmail-m_-2756643371881059387m_94754221507729258m_1426920682240473270m_-118291583349210998gmail-il">not</span> <span class="gmail-m_-2756643371881059387m_94754221507729258m_1426920682240473270m_-118291583349210998gmail-il">unitary</span><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div><br></div><div>I reproduced the error onto three different systems:</div><div>MoS2, bulk iron, FeRh<br></div><div>with both the last git revision ( commit 3e920635bff849e891bb3fcec99acc096c3bdcf6)</div><div>and qe-6.2.1<br></div><div><br></div><div>I had a look to the value of "capel" in the subroutine</div><div>"PP/src/d_matrix_so.f90"</div><div>for the case of MoS2 (inputs attached).</div><div><br></div><div>In the loop over symmetries, "capel" becomes 2 for the symmetry number 9, since</div><div>ZDOTU(2, d12_con(1,m), 1, dyj12(1,n,isym), 1)</div><div>is identically zero for all n and m.</div><div><br></div><div>Kind regards,<br></div><div>D.</div><div><br></div><div><br></div><div><br></div><div><br></div></div></div></div></div></div>
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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>