[CP2K:2008] Re: derivation method for second_derivative of XC functionals

[Hanning Chen]

Dear Axel,

  Please see my input file below:

  &FORCE_EVAL
  METHOD Quickstep
  &DFT
    EXCITATIONS TDDFPT
     &TDDFPT
      INVERT_S Y
      KERNEL Y
      MAX_KV 60
      NEV 3
      OE_CORR SAOP
      REORTHO 2
      RES_ETYPE SINGLETS
      RESTARTS 2
      &XC
        &XC_FUNCTIONAL
          &PBE
          &END PBE
        &END XC_FUNCTIONAL
      &END XC
    &END TDDFPT
    &MGRID
      CUTOFF 280
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 1.0E-5
      MAX_SCF 1000
      &OT
       MINIMIZER DIIS
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 20.0 20.0 20.0
    &END CELL
    &COORD
    ...........................
     &END COORD
    &KIND Ag
     BASIS_SET DZV-GTH-LDA-q11-very-confined
     POTENTIAL GTH-PBE-q11
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT ag_20
  RUN_TYPE SPECTRA
  PRINT_LEVEL MEDIUM
&END GLOBAL

Thanks.

Hanning





On Sat, Apr 18, 2009 at 3:41 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.
>
> my guess is rather a missing implementation.
> please post an input example.
>
> axel.
>
> > Please help me to resolve this issue.
> >
> >  Thanks.
> >
> > Hanning Chen
> >
> > Department of Chemistry
> > Northwestern University
> > Evanston, IL 60208
> >
>
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