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Hi,<br><br>You have to look into the d_matrix_so.f90 and see what does it mean this error message <br><br> <span class="k">IF</span> <span class="p">(</span><span class="nv">capel</span><span class="o">></span><span class="nv">eps</span><span class="p">)</span> <span class="k">CALL </span><span class="nv">errore</span> <span class="p">(</span><span class="s1">'d_matrix_so'</span><span class="p">,</span> <span class="p">&</span><pre><div class="line" id="LC311"> <span class="s1">'D_S (j=1/2) for this symmetry operation is not unitary'</span><span class="p">,</span><span class="nv">isym</span><span class="p">)</span></div><div class="line" id="LC312"> <span class="c">!</span></div><div class="line" id="LC313"> <span class="c">! j = 3/2 block</span></div><div class="line" id="LC314"> <span class="c">!</span></div><div class="line" id="LC315"> <span class="nv">capel</span> <span class="o">=</span> <span class="mf">0.</span><span class="nv">d0</span></div><div class="line" id="LC316"> <span class="nv">d32_con</span><span class="p">(:,:)</span> <span class="o">=</span> <span class="nb">conjg</span><span class="p">(</span><span class="nv">dyj32</span> <span class="p">(:,:,</span><span class="nv">isym</span><span class="p">))</span></div><div class="line" id="LC317"> <span class="k">DO </span><span class="nv">m</span> <span class="o">=</span> <span class="mi">1</span><span class="p">,</span> <span class="mi">4</span></div><div class="line" id="LC318"> <span class="k">DO </span><span class="nv">n</span> <span class="o">=</span> <span class="mi">1</span><span class="p">,</span> <span class="mi">4</span></div><div class="line" id="LC319"> <span class="nv">capel</span> <span class="o">=</span> <span class="nv">capel</span> <span class="o">+</span> <span class="p">&</span></div><div class="line" id="LC320"> <span class="nb">abs</span><span class="p">(</span> <span class="nv">ZDOTU</span><span class="p">(</span><span class="mi">4</span><span class="p">,</span> <span class="nv">d32_con</span><span class="p">(</span><span class="mi">1</span><span class="p">,</span><span class="nv">m</span><span class="p">),</span> <span class="mi">1</span><span class="p">,</span> <span class="nv">dyj32</span><span class="p">(</span><span class="mi">1</span><span class="p">,</span><span class="nv">n</span><span class="p">,</span><span class="nv">isym</span><span class="p">),</span> <span class="mi">1</span><span class="p">)</span> <span class="o">-</span> <span class="nv">delta</span><span class="p">(</span><span class="nv">m</span><span class="p">,</span><span class="nv">n</span><span class="p">)</span> <span class="p">)</span><span class="o">**</span><span class="mi">2</span></div><div class="line" id="LC321"> <span class="nv">ENDDO</span></div><div class="line" id="LC322"> <span class="nv">ENDDO<br><br>Best,<br>Ali<br></span></div></pre><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">Date: Fri, 1 Feb 2013 17:05:10 -0500<br>From: salehi.maryam67@gmail.com<br>To: pw_forum@pwscf.org<br>Subject: [Pw_forum] QUESTION ABOUT PDOS<br><br>Hello,<div class="ecxgmail_quote"><div class="ecxgmail_quote"><div>I have a question about running PDOS. When I activate the spin orbit there is this error message coming up: <span style="color:rgb(34,34,34);font-size:12.727272033691406px;font-family:arial,sans-serif"> "D_S (j=1/2)for this symmetry operation is not </span><span style="font-size:12.727272033691406px;background-color:rgb(255,255,204);color:rgb(34,34,34);font-family:arial,sans-serif">unitary</span><span style="color:rgb(34,34,34);font-size:12.727272033691406px;font-family:arial,sans-serif">". However, it works nicely when there is no spin orbit. I appreciate if you guide me through this. Thanks.</span></div>
<div><br></div><div><font color="#222222" face="arial, sans-serif">Regards,</font></div><div><font color="#222222" face="arial, sans-serif">M. Salehi.</font></div>
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