Hi Elliot, with this two commands in the '&system' card: vdw_corr='DFT-D', london_s6=0.75,
you can do the job of using D2, please note that 0.75 is the default value for PBE (GGA) see web page for further detail: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6241264 Francesco On 03/05/16 01:41, Elliot Menkah wrote: > Hi all, > I'm trying to account for the energy contribution of London dispersion > forces on the total energy of a hydrazine-nickel system. > > Could someone please assist me as to how to account for London > dispersion forces with QE or essentially how to do a DFT-D2 calculation > with the the aim of accounting for the energy contribution of dispersion > forces. > > When I correct the net-surface dipole on a system by using the variables > and values below, does it affect the energy from dispersion forces, if > so, how? > How does correcting the net-surface dipole relate to accounting for > dispersion forces? > > ------------------------------ > &CONTROL > tefield = .TRUE., > dipfield = .TRUE., > disk_io = 'low', > > &SYSTEM > edir=3, > emaxpos=0.65, > eopreg=0.06, > eamp=0, > ------------------------------ > > > I'm basically trying to account for London dispersion forces on a > hydrazine-nickel system. > Any info to help my computation would be gladly appreciated. > Thank you > > Kind Regards, > Elliot > _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
