I think that you'll have to remove the 

&PBE_HOLE_T_C_LR section for TDDFPT calculation at the moment. <div>With a 7.5A truncation cutoff it is not going to make a significant difference in any case I don't expect.<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 9 May 2022 at 22:24:41 UTC+1 rassoul...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi 

Weibin, <div>I have the same problem, did you figure out how to solve this issue? </div><div>Best,</div><div>Lili <br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, May 1, 2021 at 2:32:42 PM UTC-4 <a href data-email-masked rel="nofollow">lone...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear CP2k users and developers,</div><div><br></div><div>I am using CP2K 8.1 to an LR-TDDFPT calculation with truncated PBE0 functional for a periodic system, and I get this error. I am wondering if anyone also run into the same issue and could help me with it.</div><div><br></div><div>I tried Matt's suggestion in another post that adding EXCH_CORRECTION_FUNC PBEX, but it still gives the same error.</div><div><br></div><div>The calculation can go through without &PBE_HOLE_T_C_LR section or a pure PBE0 functional without any truncation or a PBE functional.</div><div><br></div><div>I have attached my input at the end. </div><div><br></div><div>Best,</div><div>Weibin</div><div><br></div><div><div>*******************************************************************************</div><div> *   ___                                                                       *</div><div>  *  /   \                                                                      *</div><div>  * [ABORT]                                                                     *</div><div>  *  \___/                derivatives bigger than 2 not implemented             *</div><div>  *    |                                                                        *</div><div>  *  O/|                                                                        *</div><div>  * /| |                                                                        *</div><div>  * / \                                            xc/xc_xpbe_hole_t_c_lr.F:364 *</div><div> *******************************************************************************</div><div><br></div></div><div><br></div><div><div>&FORCE_EVAL</div><div>     METHOD Quickstep</div><div>     &PROPERTIES</div><div>          &TDDFPT</div><div>               NSTATES     10              </div><div>               MAX_ITER    100           </div><div>               CONVERGENCE [eV] 1.0e-5   </div><div>          &MGRID</div><div>                CUTOFF 400  # separate cutoff for TDDFPT calc</div><div>           &END</div><div>          &END TDDFPT<br></div><div>      &END PROPERTIES</div><div><br></div><div>      &DFT</div><div>           UKS</div><div>           CHARGE -1</div><div>           BASIS_SET_FILE_NAME  GTH_BASIS_SETS</div><div>           BASIS_SET_FILE_NAME  BASIS_ADMM</div><div>           POTENTIAL_FILE_NAME  GTH_POTENTIALS</div><div>           &MGRID</div><div>                CUTOFF      600</div><div>                REL_CUTOFF  50</div><div>           &END MGRID</div><div>           &AUXILIARY_DENSITY_MATRIX_METHOD</div><div>                ADMM_PURIFICATION_METHOD NONE</div><div>                EXCH_CORRECTION_FUNC PBEX</div><div>            &END</div><div>            &SCF</div><div>                 SCF_GUESS RESTART</div><div>                 EPS_SCF 5.0E-7</div><div>                 MAX_SCF 30</div><div>                &OT</div><div>                      MINIMIZER DIIS</div><div>                      PRECONDITIONER FULL_SINGLE_INVERSE</div><div>                &END</div><div>                &OUTER_SCF</div><div>                     EPS_SCF 5.0E-7</div><div>                     MAX_SCF  10</div><div>                &END</div><div>            &END SCF</div><div>            &PRINT<br></div><div>                 &MO_CUBES</div><div>                       WRITE_CUBE .FALSE.</div><div>                       NLUMO 20</div><div>                       NHOMO 2</div><div>                  &END MO_CUBES</div><div>             &END</div></div><div><div>            &XC</div><div>                 &XC_FUNCTIONAL </div><div>                      &PBE</div><div>                          SCALE_X 0.6</div><div>                          SCALE_C 1.0</div><div>                       &END</div><div>                       &PBE_HOLE_T_C_LR</div><div>                            SCALE_X 0.4        </div><div>                            CUTOFF_RADIUS 7.5  </div><div>                       &END</div><div>                  &END XC_FUNCTIONAL</div><div>                 &XC_GRID</div><div>                       XC_DERIV SPLINE3_SMOOTH      # this is needed for the 2nd          </div><div>                 &END XC_GRID</div><div>                 &HF<br></div><div>                       FRACTION 0.4</div><div>                       &SCREENING</div><div>                            EPS_SCHWARZ 1.0E-10</div><div>                            SCREEN_ON_INITIAL_P FALSE</div><div>                        &END</div><div>                        &MEMORY</div><div>                              MAX_MEMORY 9000</div><div>                              EPS_STORAGE_SCALING 0.1</div><div>                         &END</div><div>                         &INTERACTION_POTENTIAL      ! Sets up interaction potential between the                               POTENTIAL_TYPE TRUNCATED  ! the potential is  truncated</div><div>                             CUTOFF_RADIUS 7.5         </div><div>                             T_C_G_DATA ./t_c_g.dat    ! external file with parameters needed to </div><div>                         &END</div><div>                     &END</div><div>                &VDW_POTENTIAL</div><div>                     POTENTIAL_TYPE NON_LOCAL</div><div>                     &NON_LOCAL</div><div>                          TYPE RVV10</div><div>                          KERNEL_FILE_NAME rVV10_kernel_table.dat</div><div>                          CUTOFF 600</div><div>                      &END</div><div>                 &END</div><div>            &END</div><div>  &END</div></div><div><br></div><div><br></div><div><br></div><div><br></div></blockquote></div></blockquote></div>

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