Re: 回复： [CP2K:3701] Re: vdw and scf convergence
chen... at gmail.com
Fri Jan 20 09:56:11 CET 2012
Thanks, Sun. I will give it a try.
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_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> XC_SMOOTH_RHO NN10
> XC_DERIV SPLINE2_SMOOTH
> &END XC_GRID
> DISPERSION_FUNCTIONAL 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
> The Chinese University of Hong Kong
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