[CP2K:2022] Re: derivation method for second_derivative of XC functionals

[Hanning Chen]

Juerg,
  No, I did not make any changes besides the xc_derivative. I read the code,
and it seems that only a few derivative methods are actually supported (the
default one is unfortunately not).

  Regarding the missing oscillator strength calculation, I may be able to
fix it if the CP2K TDDFT module is based on Casida's SOS formula. Is it?

  Thanks.

Hanning



On Tue, Apr 21, 2009 at 2:14 AM, Juerg Hutter <hut... at pci.uzh.ch> wrote:

>
>
> Hi
>
> your first error message was related to a missing 2nd derivative
> of a density functional. Your apparent fix however, is related
> to the way the derivative of the density is computed.
> I'm surprised that this had an impact. Maybe you did other changes?
>
> The TDDFT code has not been worked on for three years.
> The performance is not very good and the oscillator strength
> calculation is missing.
>
> regards
>
> Juerg Hutter
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
>
> On Sat, 18 Apr 2009, Hanning Chen wrote:
>
> > 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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