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    <p>For small C spheres, the setting of an LO for C-2s may lead to
      problems, in particular when one is not yet self-consistent.<br>
    </p>
    <p><br>
    </p>
    <p>If you set iqtlsave to zero for some time, it is fine, but at the
      end of the scf you should switch it back and check if the error is
      still present. Also check for qtl-b warnings.<br>
    </p>
    <p>If the error comes back, it needs a deeper investigation, but
      probably you can remove this error by</p>
    <p>i) choosing larger C-RMT (the present structure would allow
      larger spheres)</p>
    <p>ii) removing the C-2s LO (second line for l=0 for all C atoms).</p>
    <p><br>
    </p>
    <div class="moz-cite-prefix">Am 18.11.2022 um 08:22 schrieb shamik
      chakrabarti:<br>
    </div>
    <blockquote type="cite"
cite="mid:CAA+63+qAWthkmDR3n0M5nr=2ifBX4rjsEwa_D6O3NWEehuJFig@mail.gmail.com">
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      <div dir="ltr">I may solve the problem by setting the iqtlsave
        parameter to zero in case.in2. But upto 8th structure I have
        obtained converged SCF  by setting the iqtlsave to one. Is it
        proper to set it zero from the 9th structure onwards?<br>
      </div>
      <br>
      <div class="gmail_quote">
        <div dir="ltr" class="gmail_attr">On Fri, 18 Nov 2022 at 11:32,
          shamik chakrabarti <<a
            href="mailto:shamik15041981@gmail.com"
            moz-do-not-send="true" class="moz-txt-link-freetext">shamik15041981@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">Dear Wien2k users,
            <div><br>
            </div>
            <div>                         I have tried to optimized a
              structure with option 7 in x optimize. It ran up to 8th
              structure well. However during running 9th structure it
              stops with an error; .</div>
            <div>" Semicore band ranges too large".</div>
            <div><br>
            </div>
            <div>I have attached the structure. </div>
            <div><br>
            </div>
            <div>Looking forward to hearing from you.</div>
            <div><br>
            </div>
            <div>with regards,<br clear="all">
              <div><br>
              </div>
              -- <br>
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                      <div dir="ltr">
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                          <div dir="ltr">
                            <div style="font-size:small">Dr. Shamik
                              Chakrabarti</div>
                            <div style="font-size:small">Research
                              Fellow </div>
                            <div style="font-size:small">Department of
                              Physics</div>
                            <div style="font-size:small">Indian
                              Institute of Technology Patna</div>
                            <div style="font-size:small">Bihta-801103</div>
                            <div style="font-size:small">Patna</div>
                            <div style="font-size:small">Bihar, India</div>
                          </div>
                        </div>
                      </div>
                    </div>
                  </div>
                </div>
              </div>
            </div>
          </div>
        </blockquote>
      </div>
      <br clear="all">
      <div><br>
      </div>
      -- <br>
      <div dir="ltr" class="gmail_signature">
        <div dir="ltr">
          <div>
            <div dir="ltr">
              <div dir="ltr">
                <div dir="ltr">
                  <div dir="ltr">
                    <div style="font-size:small">Dr. Shamik Chakrabarti</div>
                    <div style="font-size:small">Research Fellow </div>
                    <div style="font-size:small">Department of Physics</div>
                    <div style="font-size:small">Indian Institute of
                      Technology Patna</div>
                    <div style="font-size:small">Bihta-801103</div>
                    <div style="font-size:small">Patna</div>
                    <div style="font-size:small">Bihar, India</div>
                  </div>
                </div>
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            </div>
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      <br>
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</pre>
    </blockquote>
    <pre class="moz-signature" cols="72">-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>          
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