<div dir="ltr"><div><br></div><div>Dear Valentina </div><div><br></div><div><font face="times new roman, serif">In case you would like to consider the van der Waals interaction in the system that you study you can try the Grimme's DFT-D2 method which was implemented in q/e. In this method<font color="#000000"> a semi-empirical dispersion potential is added to the conventional Kohn-Sham DFT energy. In practice you can add london=.true. to system name-list to cause it work. </font></font></div>
<div><br></div><div>Best Wishes, m<br></div><div><br></div><div> Valentina wrote on <i style="color:rgb(0,0,0);font-family:'Times New Roman';font-size:medium">Thu Dec 12 16:22:15 CET 2013 :</i></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
Dear Quantum Espresso users,<br>We are modeling a system which needs the hybrid functional approach to be correctly simulated. Next, we need to compute the Oxygen chemical potential, and it has to be compared with the energy of the system. It is a fact that van der Waals interactions are not negligible when modeling molecular Oxygen. In order to have comparable quantities, we are wondering if it is possible to use in Quantum Espresso a mixture of van der Waals and PBE0 to model the Oxygen molecule.<br>
Thanks,<br>Valentina<br>
Valentina Dellacą<br>Group Materials Labs<br>PA&CT - Virtual Analysis & Materials Modelling<br>
Centro Ricerche Fiat S.C.p.A.<br>Sede legale e amministrativa: Strada Torino, 50<br>10043 Orbassano (TO), Italia<br>Tel +39 011 9083138<br>Fax +39 011 9083666</blockquote><div><br> <br>
<br> <br> <br><br><br>----------------------------------------<br>Masoud Nahali<br>SUT<br><a href="mailto:masoud.nahali@gmail.com" target="_blank">masoud.nahali@gmail.com</a> <br>
<a href="http://alum.sharif.edu/~m_nahali" target="_blank">alum.sharif.edu/~m_nahali</a> <div><br><br></div></div>
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