derivation method for second_derivative of XC functionals

Axel akoh... at
Sat Apr 18 20:49:32 UTC 2009

On Apr 18, 2:22 pm, Hanning Chen <chenh... at> 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:

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?

>  Thanks.
> Hanning Chen
> Department of Chemistry
> Northwestern University
> Evanston, IL 60208

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