Re: 回复: [CP2K:3701] Re: vdw and scf convergence

Jun chen... at gmail.com
Sat Jan 21 03:57:28 CET 2012


Hi Sun,
It is indeed working. Can you let me know why?
Thanks,
Jun

On Jan 20, 8:56 am, Jun <chen... at gmail.com> wrote:
> Thanks, Sun. I will give it a try.
>
> Jun
>
> On Jan 20, 8:10 am, shoutian sun <sunshou... at yahoo.com.cn> wrote:
>
>
>
>
>
>
>
> > Hi Jun,
> > I see your problem here.
> > Please use the following modification.
> > The smooth method (red) will guarantee SCF convergence,
> > as well as vdW_POTENTIAL. Believe me.
>
> >     &XC
> >       &XC_FUNCTIONAL PBE
> >       &END XC_FUNCTIONAL
>
> >       &XC_GRID
> >          XC_SMOOTH_RHO NN10
> >          XC_DERIV SPLINE2_SMOOTH
> >       &END XC_GRID
>
> >       &vdW_POTENTIAL
> >          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> >          &PAIR_POTENTIAL
> >             TYPE DFTD2
> >             R_CUTOFF 15.0
> >             REFERENCE_FUNCTIONAL PBE
> >             VERBOSE_OUTPUT T
> >             SCALING 1.0
> >          &END PAIR_POTENTIAL
> >       &END vdW_POTENTIAL
> >     &END XC
>
> > cheers
>
> > SUN,
> > Chemistry,
> > The Chinese University of Hong Kong


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