[CP2K-user] [CP2K:21605] CP2K Calculation Errors for IR and Raman Intensities with PBE0/B3LYP

[Yanyan Zhang]

Hello CP2K community!  

 I calculated the infrared and Raman intensities using the PBE functional.

And now, I plan to use the hybrid functionals PBE0 and B3LYP to compute the 
infrared and Raman intensities. The calculation starts normally, but after 
some time, an error occurs.   

 How can this be resolved?  

 The error message is as follows:  
 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/             derivatives bigger than 1 do not work correctly       
   *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                                       
xc/xc_xwpbe.F:204 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

           15 xwpbe_lda_eval
           14 xc_functional_eval
           13 xc_rho_set_and_dset_create
           12 xc_prep_2nd_deriv
           11 qs_fxc_analytic
           10 apply_op_2_dft
            9 apply_op
            8 linres_solver
            7 polar_response
            6 linres_calculation_low
            5 qs_energies_properties
            4 qs_energies
            3 qs_forces
            2 rep_env_calc_e_f
            1 CP2K

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