[CP2K-user] TDDFT second derivatives

[andr...@epfl.ch]

Dear CP2K Users, 
I was wondering if you could help me with something
i am using the CP2K 7.1 version , I am trying to do TDDFT calculations. 
however I get this error 

 
*******************************************************************************

 *   ___                                                                   
    *

 *  /   \                                                                  
    *

 * [ABORT]                                                                 
    *

 *  \___/                derivatives bigger than 2 not implemented         
    *

 *    |                                                                    
    *

 *  O/|                                                                    
    *

 * /| |                                                                    
    *

 * / \                                            xc/xc_xpbe_hole_t_c_lr.F:198 
*

 *******************************************************************************



However in my input i am not considering the PBE HOLE functional and I have 
included the derivatives.  I.was wondering if this is an issue of the 
version 7?


best.


Andres 

     &XC

       DENSITY_CUTOFF     1.0000000000000000E-10

       GRADIENT_CUTOFF     1.0000000000000000E-10

       TAU_CUTOFF     1.0000000000000000E-10

       &XC_FUNCTIONAL

         &PBE  T

           SCALE_X     7.5000000000000000E-01

           SCALE_C     1.0000000000000000E+00

         &END PBE

       &END XC_FUNCTIONAL

       &HF

         FRACTION     2.5000000000000000E-01

         &SCREENING

           EPS_SCHWARZ     9.9999999999999995E-07

           SCREEN_ON_INITIAL_P  F

         &END SCREENING

         &INTERACTION_POTENTIAL

           POTENTIAL_TYPE  TRUNCATED

           CUTOFF_RADIUS     6.0000000000000000E+00

           T_C_G_DATA t_c_g.dat

         &END INTERACTION_POTENTIAL

         &MEMORY

           EPS_STORAGE_SCALING     1.0000000000000001E-01

           MAX_MEMORY  120000

         &END MEMORY

       &END HF

       &XC_GRID

        XC_DERIV SPLINE2_SMOOTH      # this is needed for the 2nd 
derivatives of the XC functional

      &END XC_GRID

       &VDW_POTENTIAL

         POTENTIAL_TYPE  PAIR_POTENTIAL

         &PAIR_POTENTIAL

           R_CUTOFF     1.0000000000000005E+01

           TYPE  DFTD3(BJ)

           PARAMETER_FILE_NAME dftd3.dat

           REFERENCE_FUNCTIONAL PBE0

           D3BJ_SCALING 1.000   0.4145  1.2177  4.8593

         &END PAIR_POTENTIAL

       &END VDW_POTENTIAL

     &END XC


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