<div>Dear Yanyan,</div><div>I do not know you actual input file. But what should help in any case is to add `
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC.html#CP2K_INPUT.FORCE_EVAL.DFT.XC.2ND_DERIV_ANALYTICAL" title="CP2K_INPUT.FORCE_EVAL.DFT.XC.2ND_DERIV_ANALYTICAL"><span>2ND_DERIV_ANALYTICAL</span></a> F` to your XC section. This switches to a numerical scheme to determine the required 2nd derivatives which is available for all functionals.</div><div>HTH,</div><div>Frederick</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Yanyan Zhang schrieb am Dienstag, 1. Juli 2025 um 04:32:53 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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></blockquote></div>

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