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

Jun chen... at gmail.com
Fri Jan 20 09:56:11 CET 2012


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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