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<p class="MsoNormal">Mark (and Paolo):<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I was just going through the QE Developers archive and ran across your message regarding vdW-DF of Dion. There is a lot of debate now about how useful that method is but you can actually test it out using PWSCF. Have a look at JuNoLo:<o:p></o:p></p>
<p class="MsoNormal"><a href="http://www.fz-juelich.de/iff/src/th1/JuNoLo/">http://www.fz-juelich.de/iff/src/th1/JuNoLo/</a><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">It’s suppose to work with PWSCF, DACAPO and VASP but I haven’t had a chance to really try it out.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I’ve had reasonable luck (for some systems) with the DFT-D that Paolo referred to and that one has the advantage over vdW-DF that you can do optimizations on large systems. Grimme has reparameterized his DFT-D and Scheffler also has some
ideas. Anyway, it’s an interesting topic.<o:p></o:p></p>
<p class="MsoNormal"><br>
Good luck!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Mike<o:p></o:p></p>
<p class="MsoNormal">michael@ihpc.a-star.edu.sg<o:p></o:p></p>
<p class="MsoNormal">http://www.sullivan.sg/<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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