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    Hello Tim,<br>
    <br>
    also watch out for your time step and coupling strength - no unit
    modifier so both are in atomic units.<br>
    <br>
    Regards<br>
    <br>
    Ben<br>
    <br>
    <div class="moz-cite-prefix">On 02/06/16 21:32, Goldman, Nir wrote:<br>
    </div>
    <blockquote cite="mid:D375E56E.72D7A%25goldman14@llnl.gov"
      type="cite">
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      <div>Hi Tim,</div>
      <div><br>
      </div>
      <div>Take a look at the following modifications:</div>
      <div><br>
      </div>
      <div>
        <div>Geometry = GenFormat {</div>
        <div> <<< "GrapheneInput.gen" </div>
        <div>}</div>
        <div>Driver = VelocityVerlet {</div>
        <div>    MovedAtoms = Range { 1 -1 }</div>
        <div>    Steps = <span style="font-family: Calibri, 'Segoe UI',
            ????, Meiryo, 'Microsoft YaHei UI', 'Microsoft JhengHei UI',
            'Malgun Gothic', sans-serif; font-size: 16px;">1000000</span></div>
        <div>    TimeStep = 400.0e-15</div>
        <div>    KeepStationary = No    </div>
        <div>    MDRestartFrequency=10</div>
        <div>    Thermostat = NoseHoover{</div>
        <div>    Temperature[Kelvin] = 1500</div>
        <div>#  ReselectProbability = 0.5</div>
        <div>#ReselectIndividually = Yes</div>
        <div>#AdaptFillingTemp = Yes</div>
        <div>    CouplingStrength=100 }</div>
        <div>    OutputPrefix = "GrapheneInput.out" </div>
        <div>}</div>
        <div><br>
        </div>
        <div>Hamiltonian = DFTB {</div>
        <div>  SCC = Yes</div>
        <div>  SCCTolerance = 1.0e-5</div>
        <div>  MaxSCCIterations = 1000</div>
        <div>  Mixer = Broyden {</div>
        <div>    MixingParameter = 0.2 </div>
        <div>  }</div>
        <div>  SlaterKosterFiles = {</div>
        <div>    C-C = "C-C.skf"</div>
        <div>  }</div>
        <div>  MaxAngularMomentum = {</div>
        <div>    C = "p" </div>
        <div>  }</div>
        <div>  Charge = 0.0</div>
        <div>  SpinPolarisation = {}      </div>
        <div>  Filling = Fermi {</div>
        <div>    Temperature [Kelvin] = 100.0</div>
        <div>  }</div>
        <div>  KPointsAndWeights= {0 0 0 1 }</div>
        <div>}</div>
        <div><br>
        </div>
        <div><br>
        </div>
        <div><br>
        </div>
        <div>Options = {}</div>
        <div><br>
        </div>
        <div>ParserOptions = {</div>
        <div>  ParserVersion = 3</div>
        <div>}</div>
      </div>
      <div><br>
      </div>
      <div>Hopefully that helps.</div>
      <div><br>
      </div>
      <div>Best,</div>
      <div><br>
      </div>
      <div>Nir</div>
      <div><br>
      </div>
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          <span style="font-weight:bold">From: </span><<a
            moz-do-not-send="true"
            href="mailto:dftb-plus-user-bounces@mailman.zfn.uni-bremen.de"><a class="moz-txt-link-abbreviated" href="mailto:dftb-plus-user-bounces@mailman.zfn.uni-bremen.de">dftb-plus-user-bounces@mailman.zfn.uni-bremen.de</a></a>>
          on behalf of "Fuhrer, Timothy" <<a moz-do-not-send="true"
            href="mailto:tfuhrer@RADFORD.EDU">tfuhrer@RADFORD.EDU</a>><br>
          <span style="font-weight:bold">Reply-To: </span>User list for
          DFTB+ related questions <<a moz-do-not-send="true"
            href="mailto:dftb-plus-user@mailman.zfn.uni-bremen.de">dftb-plus-user@mailman.zfn.uni-bremen.de</a>><br>
          <span style="font-weight:bold">Date: </span>Thursday, June 2,
          2016 at 11:11 AM<br>
          <span style="font-weight:bold">To: </span>"<a
            moz-do-not-send="true"
            href="mailto:dftb-plus-user@mailman.zfn.uni-bremen.de"><a class="moz-txt-link-abbreviated" href="mailto:dftb-plus-user@mailman.zfn.uni-bremen.de">dftb-plus-user@mailman.zfn.uni-bremen.de</a></a>"
          <<a moz-do-not-send="true"
            href="mailto:dftb-plus-user@mailman.zfn.uni-bremen.de">dftb-plus-user@mailman.zfn.uni-bremen.de</a>><br>
          <span style="font-weight:bold">Subject: </span>[DFTB-Plus-User]
          (no subject)<br>
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        <blockquote id="MAC_OUTLOOK_ATTRIBUTION_BLOCKQUOTE"
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                <p class="defaultFont" style="margin: 0in 0in 0pt;"><font
                    face="Calibri Regular">Hello
                  </font><span style="font-family: Wingdings;">J</span></p>
                <p class="defaultFont" style="margin: 0in 0in 0pt;"><font
                    face="Calibri Regular"> </font></p>
                <p class="defaultFont" style="margin: 0in 0in 0pt;"><font
                    face="Calibri Regular">We are trying to run a
                    molecular dynamics simulation on a large graphene
                    sheet and are having trouble coding the input and
                    were wondering if you could help.  I have included
                    the .hsd file I am using below my signature, but the
                    error we keep getting is “HSD parser error: File
                    ‘dftb_in.hsd’, Line 34.”.  We keep moving and
                    removing enter strikes and get ether that error or a
                    “missing child” error depending on what we move
                    where.  Please let me know if you know of anything
                    we are missing.  One of the issues we fixed earlier
                    is converting {} notation to ‘’ and I am not sure
                    that isn’t causing part of the problem:</font></p>
                <p class="defaultFont" style="margin: 0in 0in 0pt;"><font
                    face="Calibri Regular"> </font></p>
                <p class="defaultFont" style="margin: 0in 0in 0pt;"><font
                    face="Calibri Regular">Thanks so much</font></p>
                <p class="defaultFont" style="margin: 0in 0in 0pt;"><font
                    face="Calibri Regular">~Tim Fuhrer</font></p>
                <p class="defaultFont" style="margin: 0in 0in 0pt;"><font
                    face="Calibri Regular">Assistant Professor of
                    Chemistry</font></p>
                <p class="defaultFont" style="margin: 0in 0in 0pt;"><font
                    face="Calibri Regular">Radford University.</font></p>
                <p class="defaultFont" style="margin: 0in 0in 0pt;"><br>
                </p>
                <p class="defaultFont" style="margin: 0in 0in 0pt;"><font
                    face="Times New Roman Regular">Here’s the input:</font></p>
                <div>Geometry = GenFormat '<br>
                   <<< "GrapheneInput.gen" '<br>
                  Driver = VelocityVerlet '<br>
                    MovedAtoms = Range ' 1 -1 '<br>
                    Steps = 1000000<br>
                    TimeStep = 400.0e-15<br>
                    KeepStationary = No    <br>
                    MDRestartFrequency=10<br>
                    Thermostat = NoseHoover'<br>
                    Temperature[Kelvin] = 1500<br>
                  #  ReselectProbability = 0.5<br>
                  #ReselectIndividually = Yes<br>
                  #AdaptFillingTemp = Yes<br>
                    CouplingStrength=100 '<br>
                    OutputPrefix = "GrapheneInput.out" '</div>
                <div><br>
                </div>
                <div>Hamiltonian = DFTB '<br>
                    SCC = Yes<br>
                    SCCTolerance = 1.0e-5<br>
                    MaxSCCIterations = 1000<br>
                    Mixer = Broyden '<br>
                      MixingParameter = 0.2'</div>
                <div><br>
                </div>
                <div>SlaterKosterFiles = '<br>
                      C-C = "C-C.skf"'<br>
                    MaxAngularMomentum = '<br>
                      C = "p" '<br>
                    Charge = 0.0<br>
                    SpinPolarisation = ''      <br>
                    Filling = Fermi '<br>
                      Temperature [Kelvin] = 100.0'<br>
                  '</div>
                <div><br>
                </div>
                <div>Options = ''</div>
                <div><br>
                </div>
                <div>ParserOptions = '<br>
                    ParserVersion = 3<br>
                  '<br>
                  <br>
                </div>
                <div data-signatureblock="true">
                  <div><br>
                  </div>
                  <div>Sent from Windows Mail</div>
                  <div><br>
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      <div>
        <div>
          <div><br>
          </div>
          <div>
            <div>-- </div>
            <div>Nir Goldman</div>
            <div>Material Sciences Division, PLS</div>
            <div>Lawrence Livermore National Laboratory</div>
            <div>P.O. Box 808, L-288</div>
            <div>Livermore, CA 94551-0808</div>
            <div>Phone: (925) 422-3994</div>
            <div>Fax: (925) 422-2382</div>
            <div><a class="moz-txt-link-freetext" href="https://pls.llnl.gov/people/staff-bios/msd/goldman-n">https://pls.llnl.gov/people/staff-bios/msd/goldman-n</a></div>
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      <pre wrap="">_______________________________________________
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</pre>
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    <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>

2013/4 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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