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    <p>Hello Tim,</p>
    <p>is the geometry a supercell or cluster? The barostat is only
      available in the first of these two cases.</p>
    <p>Regards</p>
    <p>Ben<br>
    </p>
    <br>
    <div class="moz-cite-prefix">On 10/04/17 17:14, Fuhrer, Timothy
      wrote:<br>
    </div>
    <blockquote
cite="mid:D6E9FA4BBF40DD46B393970FC436078CA88D2518@DAEX2010-1.RADFORD.EDU"
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        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121">Dear
            all,</span><span
            style="font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
        <p class="MsoNormal"><span
            style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121">I
            am trying to do some  calculations using the  hsd file
            below, and I have been getting an error from line 14 - 17
            stating that there is an error with the Barostat command.</span><span
style="font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121">I
            am writing to ask if someone can check to see where I am
            going wrong. </span><span
            style="font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
        <p class="MsoNormal"><span
            style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121">Thank
            you for your help.</span><span
            style="font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
        <p class="MsoNormal"><span
            style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
        <p class="MsoNormal"><span
            style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121">Geometry
            = GenFormat {<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              <<< "Random377.gen"<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121">}<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p> </o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121">Driver
            = VelocityVerlet {<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              Steps = 50000<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              TimeStep [fs] = 1<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              KeepStationary = No<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              MDRestartFrequency = 10<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              Thermostat = NoseHoover{<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
                  Temperature[Kelvin] = 1200<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
                  CouplingStrength [cm^-1] = 500<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:black;background:yellow"> 
              }</span><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:black;background:yellow">Barostat
            = {</span><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:black;background:yellow">Pressure
            [Pa] = 2.0E5</span><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:black;background:yellow">Timescale
            [ps] = 0.2 </span><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:black;background:yellow">}</span><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              OutputPrefix = "Random377.out"<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121">}<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p> </o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121">Hamiltonian
            = DFTB {<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              SCC = Yes<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              SlaterKosterFiles = {<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
                  C-C =
"/home/tfuhrer/Downloads/dftbplus-1.3.0/dftb_in/Hamiltonian/DFTB/SlaterKosterFiles/C-C.skf"<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              }<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              MaxAngularMomentum = {<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
                  C = "p"<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              }<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              Filling = Fermi {<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
                  Temperature [Kelvin] = 100.0<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              }<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121">}<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p> </o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121">ParserOptions
            = {<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"> 
              ParserVersion = 3<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121">}<o:p></o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p> </o:p></span></p>
        <p class="MsoNormal"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p> </o:p></span></p>
        <p class="MsoNormal" style="text-align:center" align="center"><span
style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><o:p> </o:p></span></p>
        <p class="MsoNormal"><span
            style="font-family:"Calibri",sans-serif;color:black"> <o:p></o:p></span></p>
        <p class="MsoNormal"><span
            style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
        <p class="MsoNormal"><span
            style="font-family:"Calibri",sans-serif;color:black">Regards, <o:p></o:p></span></p>
        <p class="MsoNormal"><span
            style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
        <p class="MsoNormal"><span
            style="font-size:11.0pt;font-family:"Calibri",sans-serif">Tim
            Fuhrer<o:p></o:p></span></p>
        <p class="MsoNormal"><span
            style="font-size:11.0pt;font-family:"Calibri",sans-serif">Radford
            University<o:p></o:p></span></p>
        <p class="MsoNormal"><span
            style="font-size:11.0pt;font-family:"Calibri",sans-serif">Department
            of Chemistry<o:p></o:p></span></p>
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      <pre wrap="">_______________________________________________
DFTB-Plus-User mailing list
<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 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>

2013/4 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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