Dear Lorenzo and Paolo, thanks a lot for your response.
Devis On Wed, Sep 16, 2009 at 2:35 PM, Devis Di Tommaso <ditommas at googlemail.com> wrote: > > > Forwarded conversation > Subject: Density functional for Van der Walls interactions > ------------------------ > > From: Devis Di Tommaso <ditommas at googlemail.com> > Date: Wed, Sep 16, 2009 at 2:22 PM > To: pw_forum at pwscf.org > > > Dear users, > > we are conducting simulations on organic molecular crystals using > Quantum Espresso (cp code). > > I am writing to you regarding the last version of Quantum Espresso > (4.1). Is it true that it contains a new functional (DFT-D?) with a > correction > for taking into account the Van der Waals interactions. > > If yes, where can I get more information on how to use this functional > in the CP and PWSCF codes. > > Thank you very much, > > Devis Di Tommaso > Department of Chemistry > University College London > > ---------- > From: Lorenzo Paulatto <paulatto at sissa.it> > Date: Wed, Sep 16, 2009 at 2:30 PM > To: PWSCF Forum <pw_forum at pwscf.org> > > > In data 16 settembre 2009 alle ore 15:22:36, Devis Di Tommaso > <ditommas at googlemail.com> ha scritto: > Dear Devis, > as far as I know for pw.x it is as easy as setting the following variables > in the &system namelist: > ? ? ? ?london ? ? ?= .true. > ? ? ? ?london_s6 ? = 0.75 ? ?! this is the default > ? ? ? ?london_rcut = 200.00 ?! this is the default > the meaning of s6 and rcut should be accordingly to V. Barone et al. J. > Comp. Chem., 30, 934 (2009). > > I don't know if it is implemented in cp.x too. > > best regards > > > -- > Lorenzo Paulatto > SISSA ?& ?DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: ? http://people.sissa.it/~paulatto/ > > ? ? *** save italian brains *** > ?http://saveitalianbrains.wordpress.com/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > ---------- > From: Paolo Giannozzi <giannozz at democritos.it> > Date: Wed, Sep 16, 2009 at 2:33 PM > To: PWSCF Forum <pw_forum at pwscf.org> > > >> Quantum Espresso (cp code) [...] the last version of Quantum Espresso >> (4.1) [...] contains a new functional (DFT-D?) with a correction > it does (yes, DFT-D) but it is not yet implemented in CP. It shouldn't > be that difficult, though. Example in tests/vdw.*, documentation for > input variables in Doc/INPUT_PW.*, code in Modules/mm_dispersion.f90 > > Paolo > --- > Paolo Giannozzi, Democritos and University of Udine, Italy > > >
