[Pw_forum] London Dispersion force: DFT-D2

[Francesco Pelizza]

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
>