Dear yuning,<br><br>We have implemented the semi-empirical dispersion correction given by Grimme in the PWscf code (energy, forces and stress are available). Our modifications has been just sent to the developers and should be added soon to the CVS version. It works yet only with PWscf, but it should be not too hard to extend it to the CP.
For further details please read <a href="http://www3.interscience.wiley.com/journal/121402787/abstract" target="_blank">http://www3.interscience.wiley.com/journal/121402787/abstract</a><br>
<br>If you want to use our DFT-D implementation before it appears on CVS, please contact me to get the code.<a href="http://www3.interscience.wiley.com/journal/121402787/abstract" target="_blank"></a><br>
<br>Best,<br>daniel<br>
<br><br><br><br><div class="gmail_quote">2009/5/7 yuning wu <span dir="ltr"><<a href="mailto:ynwuyang@gmail.com" target="_blank">ynwuyang@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear all,<br><br>I am interested in the empirical Van der Waals correction to DFT recently. Based on the information from previous discussion, the code of doing that (espresso/CPV/vanderwaals.f90) has already been developed. My question is, is this file included when compiling the package? If yes, how to use this function? If not, what should I do to include this file during compiling? Thanks.<br>
<br>Best,<br><font color="#888888">Yuning<br><br><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br> ----------------------------------<br><br> Daniel Forrer, Ph.D Student<br> Dipartimento di Scienze Chimiche<br> Universitą degli Studi di Padova<br> V. Marzolo 1, Padova<br>
mail <a href="mailto:daniel.forrer@unipd.it" target="_blank">daniel.forrer@unipd.it</a><br>
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