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

shoutian sun sunshou... at yahoo.com.cn
Fri Jan 20 09:10:07 CET 2012


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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