[CP2K:2623] Derivation method for second_derivative of XC functionals

[Juerg Hutter]

Hi

the error message is related to the functional used
in the TDDFT kernel.
You have to set for example
     &TDDFPT
       &XC
         &XC_FUNCTIONAL PBE
         &END XC_FUNCTIONAL
         &XC_GRID
           XC_DERIV NN10_SMOOTH
         &END XC_GRID
       &END XC
     &END TDDFPT

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 Tue, 16 Mar 2010, Andrey wrote:

> Dear CP2K users,
>
> I have just started using CP2K. Some questions have arisen.
>
> Having tried to run Spectra calculations with PBE functional, I bumped
> into the following error
> *** 12:41:51 ERRORL2 in xc:xc_calc_2nd_deriv err=-300  condition
> FAILED  ***
>
> According to the previous discussion
> http://groups.google.com/group/cp2k/browse_thread/thread/e9094dca5701338c/a056db8a2381dc5f?lnk=gst&q=TDDFT#a056db8a2381dc5f
> the XC_DERIV method has been specified in the input file.
>    &XC_GRID
>          XC_DERIV SPLINE3_SMOOTH
>    &END XC_GRID
>
> I also tried with the other xc_deriv types, but the program output
> hasn't changed.
> Could you please help me to tackle with this problem.
>
> &GLOBAL
>  PROJECT N2
>  RUN_TYPE SPECTRA
>  PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>  METHOD Quickstep
>  &DFT
>    EXCITATIONS TDDFPT
>    BASIS_SET_FILE_NAME GTH_BASIS_SETS
>    POTENTIAL_FILE_NAME GTH_POTENTIALS
>    &MGRID
>      CUTOFF 150
>    &END MGRID
>    &QS
>     METHOD GPW
>     MAP_CONSISTENT T
>    &END QS
>   &SCF
>     SCF_GUESS ATOMIC
>     EPS_SCF 1.0E-5
>     MAX_SCF 1000
>     &OT
>      MINIMIZER DIIS
>      PRECONDITIONER FULL_ALL
>     &END OT
>   &END SCF
>    &TDDFPT
>      INVERT_S Y
>      KERNEL Y
>      MAX_KV 60
>      NEV 3
>      REORTHO 2
>      RES_ETYPE TRIPLETS
>      RESTARTS 2
>      &XC
>        &XC_FUNCTIONAL PBE
>        &END XC_FUNCTIONAL
>      &END XC
>    &END TDDFPT
>    &XC
>      &XC_FUNCTIONAL PBE
>      &END XC_FUNCTIONAL
>       &XC_GRID
>         XC_DERIV SPLINE3_SMOOTH
>       &END XC_GRID
>    &END XC
>  &POISSON
>   PERIODIC NONE
>   POISSON_SOLVER MT
>  &END POISSON
>  &END DFT
>  &SUBSYS
>    &CELL
>      ABC 20.0 20.0 20.0
>      PERIODIC NONE
>    &END CELL
>    &COORD
> N     10.000000     10.000000     10.000000
> N     10.000000     10.000000     11.097700
>    &END COORD
>    &KIND N
>       BASIS_SET DZVP-GTH
>       POTENTIAL GTH-PBE-q5
>    &END KIND
>    &TOPOLOGY
>    &END TOPOLOGY
>  &END SUBSYS
> &END FORCE_EVAL
>
> Thanks,
> Andrey
>
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