[CP2K:4857] TDDFPT calculations

Frank Uhlig uhlig... at gmail.com
Sat Dec 28 11:57:02 CET 2013


Hi Andrei Buin,

as it says in the error message, you are trying something that is not
implemented, i.e. 2nd derivatives (which are needed for TDDFT).
Without seeing your input, it is difficult to judge what exactly is
going on, maybe some special option for which the 2nd derv. aren't
implemented?!

Anyhow, the stars are then probably some (very large) number that
cannot be represented by a fixed format descriptor (in principle these
should be the MOs which contribute to a specific transition).

Cheers,

Frank

On Sat, Dec 21, 2013 at 4:02 PM, Andrei Buin <phqu... at gmail.com> wrote:
> Dear all,
>
> I'm trying to perform TDDFPT calculations and get an output.
>  ***************************************************************************
>  *** 03:39:15 ERRORL2 in xc:xc_calc_2nd_deriv :: UNIMPLEMENTED, XC_DERIV ***
>  *** method not implemented for GPW!                                     ***
>  ***************************************************************************
>
>
>    2.2585278
> 1.4271E-07
>    2.2780195
> 9.0117E-08
>    2.3263270
> 2.3435E-08
>    2.3264928
> 2.2348E-08
>    2.3266743
> 2.1107E-08
>    2.3268527
> 1.9977E-08
>    2.3561065
> 3.1308E-08
>    2.3952715
> 1.4155E-07
>    2.4290710
> 4.0108E-07
>    2.4579652
> 6.1055E-07
>    2.4608987
> 3.8254E-07
>    2.4864245
> 1.6962E-07
>
>     24
> 6.1055E-07
>
>
>   excited state :   1            2.258528
>
>                   *** ->***             0.999        0.997
>
>   excited state :   2            2.278020
>
>                   *** ->***             0.999        0.999
>
>   excited state :   3            2.326327
>
>                   *** ->***             0.461        0.212
>                   *** ->***             0.245        0.272
>                   *** ->***             0.518        0.540
>
>
> Basically, why do i see asterisks and what is an error appearing above ?
>
> Is it specified format for printing the levels ?
>
>
> With Best Regards, Andrei Buin.
>
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