Hello CP2K community!  <div><br /></div><div> I calculated the infrared and Raman intensities using the PBE functional.</div><div><br /></div><div>
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. 

  </div><div><br /></div><div> How can this be resolved?  </div><div><br /></div><div> The error message is as follows:  </div><div> *******************************************************************************<br /> *   ___                                                                       *<br /> *  /   \                                                                      *<br /> * [ABORT]                                                                     *<br /> *  \___/             derivatives bigger than 1 do not work correctly          *<br /> *    |                                                                        *<br /> *  O/|                                                                        *<br /> * /| |                                                                        *<br /> * / \                                                       xc/xc_xwpbe.F:204 *<br /> *******************************************************************************<br /><br /><br /> ===== Routine Calling Stack ===== <br /><br />           15 xwpbe_lda_eval<br />           14 xc_functional_eval<br />           13 xc_rho_set_and_dset_create<br />           12 xc_prep_2nd_deriv<br />           11 qs_fxc_analytic<br />           10 apply_op_2_dft<br />            9 apply_op<br />            8 linres_solver<br />            7 polar_response<br />            6 linres_calculation_low<br />            5 qs_energies_properties<br />            4 qs_energies<br />            3 qs_forces<br />            2 rep_env_calc_e_f<br />            1 CP2K<br /></div>

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