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    <p>Hi Deepti,</p>
    <p>The problem is due to the lattice step changing the geometry to
      produce atomic arrangements where the overlap matrix becomes
      non-positive definite. What happens if you limit the magnitude of
      the lattice changes? Add the line<br>
    </p>
    <p>MaxLatticeStep =  1E-3</p>
    <p>to the Driver = ConjugateGradient {} block.<br>
    </p>
    <p>Regards</p>
    <p>Ben<br>
    </p>
    <div class="moz-cite-prefix">On 18/04/17 21:36, Deepti Verma wrote:<br>
    </div>
    <blockquote cite="mid:69E7C2C7-A1CB-417C-B331-982D08280CA1@umn.edu"
      type="cite">
      <meta http-equiv="Content-Type" content="text/html; charset=utf-8">
      Hi,<br class="">
      <font class="" color="#12c00e"><br class="">
      </font>I was trying to run the mpi version of dftb+ code. I
      noticed that the code runs for 02:30 to 03:00 mins and stops
      running.
      <div class=""><br class="">
      </div>
      <div class="">My input is:</div>
      <div class="">
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">Geometry = GenFormat {</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class=""><<<“Si_O_bulk.gen”</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">#Contains total of 288 atoms (Si or O)</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">#The structure was relaxed without SCC. </div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;
          min-height: 13px;" class=""><br class="">
        </div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">}</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">Driver = ConjugateGradient {</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class=""> MaxSteps = 1000</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class=""> MaxForceComponent = 1.0e-3</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class=""> LatticeOpt = Yes</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class=""> FixAngles = Yes</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class=""> AppendGeometries = Yes</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">}</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">Hamiltonian = DFTB {</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">SCC = Yes</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">SCCtolerance = 1.0e-5</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">MaxSCCIterations = 10000</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class=""> MaxAngularMomentum = {</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">    Si = "d"</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">    O = "p"</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">  }</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class=""> Filling = Fermi {</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">    Temperature [Kelvin] = 0.0</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">  }</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">  SlaterKosterFiles = {</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">  O-O = "./O-O.skf"</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">  Si-Si = "./Si-Si.skf"</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">  Si-O = "./Si-O.skf"</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">  O-Si = "./O-Si.skf"</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">  }</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">  KPointsAndWeights  = SupercellFolding {</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">        2       0       0</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">        0       1       0</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">        0       0       2</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">        0.5     0.0     0.5</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">  }</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">  EwaldParameter = 0.200000000000000E+000</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">}</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">Options = {</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">}</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;
          min-height: 13px;" class=""><br class="">
        </div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">ParserOptions = {</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">  ParserVersion = 4</div>
        <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
          class="">}</div>
        <div class=""><br class="">
        </div>
        <div class=""><br class="">
        </div>
        <div class=""><br class="">
        </div>
        <div class="">I get following as output:<br class="">
          <br class="">
          It runs perfectly till <span style="font-family: Menlo;
            font-size: 11px;" class="">Geometry step: 3, Lattice step: 0</span></div>
        <div class=""><font class="" face="Menlo"><span
              style="font-size: 11px;" class="">and while calculating </span></font><span
            style="font-family: Menlo; font-size: 11px;" class="">Geometry
            step: 4, Lattice step: 1</span></div>
        <div class=""><font class="" face="Menlo"><span
              style="font-size: 11px;" class=""><br class="">
            </span></font></div>
        <div class=""><font class="" face="Menlo"><span
              style="font-size: 11px;" class="">It gives out errors<br
                class="">
            </span></font><br class="">
          <div style="margin: 0px; font-size: 11px; font-family: Menlo;"
            class="">
            <div style="margin: 0px;" class="">MAXNEIGHBORS: 2561</div>
            <div style="margin: 0px;" class="">  iSCC Total electronic  
              Diff electronic      SCC error</div>
            <div style="margin: 0px;" class="">Operation failed!</div>
            <div style="margin: 0px;" class="">ppotrf in
              scalafx_ppotrf_dcomplex</div>
            <div style="margin: 0px;" class="">Info: 993</div>
            <div style="margin: 0px;" class="">
              <div style="margin: 0px;" class="">Operation failed!</div>
              <div style="margin: 0px;" class="">ppotrf in
                scalafx_ppotrf_dcomplex</div>
              <div style="margin: 0px;" class="">Info: 993</div>
              <div style="margin: 0px;" class="">. . . repeated multiple
                times</div>
            </div>
          </div>
          <br class="">
          It looks like there is something inside the code that is
          checking and when it sees an issue quits. Is anyone familiar
          with this part of the code and error?</div>
        <div class=""><font class="" color="#12c00e"><br class="">
          </font>Thank You,<br class="">
          Deepti</div>
      </div>
      <br>
      <fieldset class="mimeAttachmentHeader"></fieldset>
      <br>
      <pre wrap="">_______________________________________________
DFTB-Plus-User mailing list
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<a class="moz-txt-link-freetext" href="https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user">https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user</a></pre>
    </blockquote>
    <br>
    <pre class="moz-signature" cols="72">-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, <a class="moz-txt-link-abbreviated" href="mailto:benjamin.hourahine@strath.ac.uk">benjamin.hourahine@strath.ac.uk</a>

2013/14 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263</pre>
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