Dear Valentina 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 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.
Best Wishes, m Valentina wrote on *Thu Dec 12 16:22:15 CET 2013 :* > Dear Quantum Espresso users, > 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. > Thanks, > Valentina > Valentina Dellac? > Group Materials Labs > PA&CT - Virtual Analysis & Materials Modelling > Centro Ricerche Fiat S.C.p.A. > Sede legale e amministrativa: Strada Torino, 50 > 10043 Orbassano (TO), Italia > Tel +39 011 9083138 > Fax +39 011 9083666 ---------------------------------------- Masoud Nahali SUT masoud.nahali at gmail.com alum.sharif.edu/~m_nahali -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131212/14d6822b/attachment.html
