[CP2K:2010] Re: derivation method for second_derivative of XC functionals

[Hanning Chen]

Axel,

  Yes. You are right. By putting


    &XC_GRID
          XC_DERIV SPLINE3_SMOOTH
    &END XC_GRID

  the error message went away. It seems that only a few derivative methods
are supported by the XC functionals that I used.

  Thanks.

Hanning



On Sat, Apr 18, 2009 at 3:49 PM, Axel <akoh... at gmail.com> wrote:

>
>
>
> On Apr 18, 2:22 pm, Hanning Chen <chenh... at gmail.com> wrote:
> > Dear CP2K users,
> >
> >   I ran a TDDFPT calculation for excitation energies using PBE as my XC
> > functionals. I encountered an error "Please provide a derivation method
> > 12:50:04 ERRORL2 in pw_poisson_methods:pw_poisson_solve err=-300 12:50:06
> > ERRORL2 in xc:xc_calc_2nd_deriv err=-300  condition FAILED". I guess that
> > was caused by a missing parameter for the second derivative of the XC
> terms.
> > Please help me to resolve this issue.
>
> a little grepping through the sources reveals that you should have a
> look at:
>
> http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_GRID.html#desc_XC_DERIV
>
> i don't much about TDDFT, but my guess is that there is no analytical
> 2nd derivative
> for the functional that you are using, so you'd have to use a
> numerical method.
>
> have you compared your input to existing test cases?
>
> axel.
> >
> >  Thanks.
> >
> > Hanning Chen
> >
> > Department of Chemistry
> > Northwestern University
> > Evanston, IL 60208
> >
>
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