[Pw_forum] London Dispersion force: DFT-D2

Francesco Pelizza francesco.pelizza at strath.ac.uk
Tue May 3 16:05:15 CEST 2016

Hi Elliot,

with this two commands in the '&system' card: vdw_corr='DFT-D', 

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:


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?
> ------------------------------
> tefield = .TRUE.,
>         dipfield = .TRUE.,
>         disk_io = 'low',
>         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

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